 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.12  22:00:39
 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  0.455-
   2  0.500  0.500  0.545-
 

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  0.455000000
     0.500000000  0.500000000  0.545000000

  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  0.45500000
   0.50000000  0.50000000  0.54500000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.55000000
   5.00000000  5.00000000  5.45000000
 


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


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

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

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


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


 total amount of memory used by VASP MPI-rank0   398775. kBytes
=======================================================================

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

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


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


 Maximum index for augmentation-charges          2429 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0012: real time      0.0012


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




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


    POTLOK:  cpu time      0.0973: real time      0.0973
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.2897: real time      0.2897
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4353: real time      0.4354

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1134174E+01  (-0.5055812E+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  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -16.18218177
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.13417440 eV

  energy without entropy =        1.13417440  energy(sigma->0) =        1.13417440


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




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


     EDDAV:  cpu time      0.0307: real time      0.0310
       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) :-0.7568429E+01  (-0.7537255E+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  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -23.75061090
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.43425473 eV

  energy without entropy =       -6.43425473  energy(sigma->0) =       -6.43425473


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




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


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

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.4711698E+00  (-0.4711346E+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  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.22178066
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.90542449 eV

  energy without entropy =       -6.90542449  energy(sigma->0) =       -6.90542449


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




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


     EDDAV:  cpu time      0.0260: real time      0.0260
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0260: real time      0.0260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3738625E-03  (-0.3738621E-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  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.22215452
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.90579835 eV

  energy without entropy =       -6.90579835  energy(sigma->0) =       -6.90579835


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




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


     EDDAV:  cpu time      0.0348: real time      0.0348
       DOS:  cpu time      0.0000: real time      0.0000
    CHARGE:  cpu time      0.1626: real time      0.1626
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.2954: real time      0.2955

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1512077E-05  (-0.1512076E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0388655 magnetization 

 Broyden mixing:
  rms(total) = 0.33552E+00    rms(broyden)= 0.33550E+00
  rms(prec ) = 0.44266E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.22215604
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.90579987 eV

  energy without entropy =       -6.90579987  energy(sigma->0) =       -6.90579987


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




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


    POTLOK:  cpu time      0.0668: real time      0.0669
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0352: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1061: real time      0.1061
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3548: real time      0.3549

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2686664E+00  (-0.1320764E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0376460 magnetization 

 Broyden mixing:
  rms(total) = 0.18632E+00    rms(broyden)= 0.18632E+00
  rms(prec ) = 0.25075E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2214
  2.2214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -21.62316460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.51878023
  PAW double counting   =         8.30729858       -8.33332500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -22.34359932
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63713345 eV

  energy without entropy =       -6.63713345  energy(sigma->0) =       -6.63713345


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




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


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1022: real time      0.1023
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3288: real time      0.3289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1569666E+00  (-0.3257557E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0357286 magnetization 

 Broyden mixing:
  rms(total) = 0.22594E-01    rms(broyden)= 0.22583E-01
  rms(prec ) = 0.33127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5770
  2.5770  2.5770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.53290065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.94137179
  PAW double counting   =        15.73390181      -15.77246663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.68694978
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48016681 eV

  energy without entropy =       -6.48016681  energy(sigma->0) =       -6.48016681


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




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


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1034: real time      0.1035
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1985871E-02  (-0.3527917E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0357691 magnetization 

 Broyden mixing:
  rms(total) = 0.16401E-01    rms(broyden)= 0.16400E-01
  rms(prec ) = 0.23915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0600
  0.9616  2.9249  2.2934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.51730680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.92811820
  PAW double counting   =        14.83802047      -14.87266760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.69519361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48215268 eV

  energy without entropy =       -6.48215268  energy(sigma->0) =       -6.48215268


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




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


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0354: real time      0.0354
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3380: real time      0.3381

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2329484E-02  (-0.2918962E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355995 magnetization 

 Broyden mixing:
  rms(total) = 0.29954E-02    rms(broyden)= 0.29940E-02
  rms(prec ) = 0.73801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6580
  4.2452  0.9792  3.1122  2.2955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.84888775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97304070
  PAW double counting   =        15.57297511      -15.60860190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.40522602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.47982320 eV

  energy without entropy =       -6.47982320  energy(sigma->0) =       -6.47982320


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




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


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0996: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time      0.3279: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2362844E-02  (-0.7802950E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355652 magnetization 

 Broyden mixing:
  rms(total) = 0.21202E-02    rms(broyden)= 0.21199E-02
  rms(prec ) = 0.32423E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2456
  4.3733  2.7505  2.3207  0.8919  0.8919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.95298793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.98011645
  PAW double counting   =        15.51750269      -15.55366813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31002577
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48218604 eV

  energy without entropy =       -6.48218604  energy(sigma->0) =       -6.48218604


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




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


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1011: real time      0.1011
    MIXING:  cpu time      0.1003: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time      0.3307: real time      0.3308

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2896418E-03  (-0.8642274E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355544 magnetization 

 Broyden mixing:
  rms(total) = 0.11717E-02    rms(broyden)= 0.11716E-02
  rms(prec ) = 0.24824E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7824
  5.7767  3.8291  2.8782  2.2371  0.9866  0.9866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.95970920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.98058412
  PAW double counting   =        15.52521825      -15.56119949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.30424602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48247568 eV

  energy without entropy =       -6.48247568  energy(sigma->0) =       -6.48247568


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




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


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.1006: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time      0.3291: real time      0.3293

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1603778E-02  (-0.4019504E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355602 magnetization 

 Broyden mixing:
  rms(total) = 0.69647E-03    rms(broyden)= 0.69647E-03
  rms(prec ) = 0.99306E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5237
  5.5874  3.8704  2.4106  2.2570  1.0453  0.9841  1.5109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.93797982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97560521
  PAW double counting   =        15.49502335      -15.53074232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.32286253
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48407946 eV

  energy without entropy =       -6.48407946  energy(sigma->0) =       -6.48407946


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




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


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0354: real time      0.0355
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1050
    MIXING:  cpu time      0.1026: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      0.3422: real time      0.3424

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1629360E-03  (-0.5421860E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355575 magnetization 

 Broyden mixing:
  rms(total) = 0.79598E-03    rms(broyden)= 0.79598E-03
  rms(prec ) = 0.94985E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8546
  7.1528  4.5703  3.0171  3.0171  2.2290  0.9949  0.9949  0.8606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94272973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97604809
  PAW double counting   =        15.50153166      -15.53747239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31849669
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48424240 eV

  energy without entropy =       -6.48424240  energy(sigma->0) =       -6.48424240


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




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


    POTLOK:  cpu time      0.0509: real time      0.0510
    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      0.1062: real time      0.1062
    MIXING:  cpu time      0.1025: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time      0.3348: real time      0.3349

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8126078E-04  (-0.7228185E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.20400E-03    rms(broyden)= 0.20400E-03
  rms(prec ) = 0.25394E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0570
  8.1825  4.8857  3.9673  2.6253  2.6253  2.2197  1.0126  0.9973  0.9973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94413119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97606404
  PAW double counting   =        15.49904608      -15.53490818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48432366 eV

  energy without entropy =       -6.48432366  energy(sigma->0) =       -6.48432366


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




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


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0354: real time      0.0354
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1087: real time      0.1087
    MIXING:  cpu time      0.1033: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      0.3457: real time      0.3458

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2252493E-04  (-0.1094635E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.92785E-04    rms(broyden)= 0.92785E-04
  rms(prec ) = 0.10850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9202
  8.4285  5.1848  3.8454  2.9881  2.4724  2.2099  1.0912  1.0260  0.9777  0.9777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94471930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97605733
  PAW double counting   =        15.49970918      -15.53555088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31671917
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434618 eV

  energy without entropy =       -6.48434618  energy(sigma->0) =       -6.48434618


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




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


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1084
    MIXING:  cpu time      0.1041: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time      0.3376: real time      0.3377

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3006156E-05  (-0.1143411E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.31136E-04    rms(broyden)= 0.31136E-04
  rms(prec ) = 0.39886E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0012
  8.6388  5.3387  4.1944  3.3113  2.8544  2.2105  2.4395  1.0440  0.9876  0.9968
  0.9968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94379517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592485
  PAW double counting   =        15.49889958      -15.53472201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31753310
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434919 eV

  energy without entropy =       -6.48434919  energy(sigma->0) =       -6.48434919


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




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


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.1045: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time      0.3335: real time      0.3336

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1251620E-05  (-0.3681304E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.68790E-05    rms(broyden)= 0.68788E-05
  rms(prec ) = 0.97830E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8360
  8.6327  5.3541  4.1876  3.3051  2.8391  2.2004  2.4257  1.0909  1.0158  0.9761
  1.0025  1.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94419229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598435
  PAW double counting   =        15.49975034      -15.53557839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719111
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435044 eV

  energy without entropy =       -6.48435044  energy(sigma->0) =       -6.48435044


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




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


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1292: real time      0.1292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1067829E-06  (-0.1039879E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94407050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596717
  PAW double counting   =        15.49937794      -15.53520549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729632
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435055 eV

  energy without entropy =       -6.48435055  energy(sigma->0) =       -6.48435055


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4123     alpha+bet : -0.0552

 val. band max:       -9.6586481601   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047746013   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538735588
 Fermi energy:        -9.5845509761

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1791      0.00000
      4       0.8883      0.00000
      5       0.8883      0.00000
      6       1.3255      0.00000
      7       1.3620      0.00000
      8       1.3953      0.00000
      9       1.7446      0.00000
     10       2.2445      0.00000
     11       2.2445      0.00000
     12       2.6636      0.00000
     13       2.6636      0.00000
     14       2.7079      0.00000
     15       2.8317      0.00000
     16       2.8648      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000   0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.000   0.246   0.000
 -0.368   0.054   0.000  -0.036  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.000
  0.000  -0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1385: real time      0.1385
    FORLOC:  cpu time      0.0134: real time      0.0160
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0930: real time      0.0930
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.1050: real time      0.1050
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73600    -2.73600    13.32519     0.00000    -0.00000    -0.00000
  Hartree     7.42712     7.42712    10.08983    -0.00000    -0.00000    -0.00000
  E(xc)      -5.61043    -5.61043    -5.37715    -0.00000    -0.00000    -0.00000
  Local     -13.81940   -13.81940   -27.84455     0.00000     0.00000     0.00000
  n-local    -4.61056    -4.61056    -5.18578     0.00000     0.00000     0.00000
  augment     0.23237     0.23237     0.20493     0.00000     0.00000    -0.00000
  Kinetic    19.08393    19.08393    11.78216     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02323    -0.02323    -2.99564     0.00000     0.00000    -0.00000
  in kB      -0.03722    -0.03722    -4.79955     0.00000     0.00000    -0.00000
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.58 kB
  Total+kin.     0.016       0.026      -4.792      -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
 -----------------------------------------------------------------------------------------------
   -.298E-08 0.143E-08 0.176E+02   -.457E-18 0.146E-17 -.177E+02   -.933E-09 0.354E-09 0.343E+01   0.426E-08 -.188E-08 0.222E-05
   -.318E-08 0.142E-08 -.176E+02   -.503E-18 -.255E-17 0.177E+02   -.108E-08 0.357E-09 -.343E+01   0.410E-08 -.194E-08 0.848E-05
 -----------------------------------------------------------------------------------------------
   -.616E-08 0.285E-08 -.144E-04   -.960E-18 -.109E-17 0.000E+00   -.201E-08 0.711E-09 -.118E-05   0.836E-08 -.382E-08 0.107E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.55000         0.000000     -0.000000      3.308071
      5.00000      5.00000      5.45000        -0.000000     -0.000000     -3.308076
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435055 eV

  energy  without entropy=       -6.48435055  energy(sigma->0) =       -6.48435055
 


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


    POTLOK:  cpu time      0.1392: real time      0.1393


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


           RANDOM_SEED =            789202                0                0
           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0005: real time      0.0009

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484351  see above
  kinetic energy EKIN   =         0.010743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  124.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.473607 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
    WAVPRE:  cpu time      0.0931: real time      0.0931
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0106: real time      0.0106
     LOOP+:  cpu time      5.6911: real time      5.6972


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




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


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1066: real time      0.1066
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3464: real time      0.3464

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1112180E-05  (-0.1509585E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.32225E-03    rms(broyden)= 0.32089E-03
  rms(prec ) = 0.39021E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319026
  -Hartree energ DENC   =       -24.94407200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596799
  PAW double counting   =        15.49933684      -15.53516448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729437
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434933 eV

  energy without entropy =       -6.48434933  energy(sigma->0) =       -6.48434933


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




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


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6080301E-06  (-0.4442409E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319026
  -Hartree energ DENC   =       -24.94405610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596526
  PAW double counting   =        15.49935357      -15.53518113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730823
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434993 eV

  energy without entropy =       -6.48434993  energy(sigma->0) =       -6.48434993


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4073     alpha+bet : -0.0552

 val. band max:       -9.6586541132   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045999775   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540541357
 Fermi energy:        -9.5846104795

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2046      0.00000
      3      -0.1749      0.00000
      4       0.8899      0.00000
      5       0.8900      0.00000
      6       1.3297      0.00000
      7       1.3623      0.00000
      8       1.4061      0.00000
      9       1.7532      0.00000
     10       2.2529      0.00000
     11       2.2531      0.00000
     12       2.6669      0.00000
     13       2.6679      0.00000
     14       2.7123      0.00000
     15       2.8297      0.00000
     16       2.8558      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000  -0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.000   0.246   0.001
 -0.368   0.054   0.000  -0.036  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.000
  0.001  -0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1392: real time      0.1392
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0112: real time      0.0112
    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      -2.73574    -2.73599    13.32492    -0.00004    -0.00986     0.06402
  Hartree     7.42718     7.42713    10.08979    -0.00001    -0.00162     0.01052
  E(xc)      -5.61043    -5.61043    -5.37716    -0.00000    -0.00018     0.00115
  Local     -13.81964   -13.81941   -27.84433     0.00003     0.00859    -0.05575
  n-local    -4.61058    -4.61057    -5.18578     0.00000     0.00036    -0.00234
  augment     0.23237     0.23237     0.20493     0.00000     0.00002    -0.00012
  Kinetic    19.08382    19.08394    11.78230     0.00002     0.00459    -0.02983
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02328    -0.02322    -2.99558     0.00001     0.00190    -0.01235
  in kB      -0.03729    -0.03720    -4.79945     0.00001     0.00305    -0.01979
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.033      -0.037      -4.799      -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
 -----------------------------------------------------------------------------------------------
   0.708E-01 -.109E-01 0.176E+02   -.713E-01 0.110E-01 -.177E+02   0.141E-01 -.218E-02 0.343E+01   0.488E-04 -.755E-05 -.128E-04
   -.708E-01 0.109E-01 -.176E+02   0.713E-01 -.110E-01 0.177E+02   -.141E-01 0.218E-02 -.343E+01   -.487E-04 0.747E-05 0.788E-05
 -----------------------------------------------------------------------------------------------
   -.137E-06 0.202E-06 0.682E-05   0.000E+00 0.000E+00 0.000E+00   0.830E-08 0.451E-07 0.566E-06   0.616E-07 -.732E-07 -.495E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99819      5.00028      4.55000         0.013746     -0.002118      3.308069
      5.00181      4.99972      5.45000        -0.013746      0.002118     -3.308066
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434993 eV

  energy  without entropy=       -6.48434993  energy(sigma->0) =       -6.48434993
 d Force =-0.8201345E-06[-0.263E-04, 0.246E-04]  d Energy =-0.6109328E-06-0.209E-06
 d Force =-0.3259618E-07[ 0.132E-03,-0.132E-03]  d Ewald  =-0.3259687E-07 0.697E-12
 


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


    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  =        -6.484350  see above
  kinetic energy EKIN   =         0.001399
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.23 K)
  nose potential ES     =        -0.000201
  nose kinetic   EPS    =         0.000190
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482962 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.007 BETA= 0.000
    WAVPRE:  cpu time      0.0910: real time      0.0911
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0107: real time      0.0107
     LOOP+:  cpu time      1.1482: real time      1.1499


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




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


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1113: real time      0.1113
    MIXING:  cpu time      0.0961: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3513: real time      0.3514

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8874366E-06  (-0.1594062E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.65180E-04    rms(broyden)= 0.64956E-04
  rms(prec ) = 0.84337E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319020
  -Hartree energ DENC   =       -24.94412298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597531
  PAW double counting   =        15.49959515      -15.53542335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724920
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434844 eV

  energy without entropy =       -6.48434844  energy(sigma->0) =       -6.48434844


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




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


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1295: real time      0.1296

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5042000E-06  (-0.1315218E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319020
  -Hartree energ DENC   =       -24.94410695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597291
  PAW double counting   =        15.49951908      -15.53534709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726352
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434894 eV

  energy without entropy =       -6.48434894  energy(sigma->0) =       -6.48434894


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4072     alpha+bet : -0.0552

 val. band max:       -9.6586317588   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2042995683   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4543321905
 Fermi energy:        -9.5845377652

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2043      0.00000
      3      -0.1742      0.00000
      4       0.8905      0.00000
      5       0.8910      0.00000
      6       1.3283      0.00000
      7       1.3678      0.00000
      8       1.4023      0.00000
      9       1.7478      0.00000
     10       2.2520      0.00000
     11       2.2533      0.00000
     12       2.6567      0.00000
     13       2.6687      0.00000
     14       2.7238      0.00000
     15       2.8271      0.00000
     16       2.8643      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000  -0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.000   0.246   0.002
 -0.368   0.054   0.000  -0.036  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.000
  0.002  -0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1421: real time      0.1421
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0853: real time      0.0853
    FORHAR:  cpu time      0.0112: real time      0.0112
    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      -2.73496    -2.73598    13.32412    -0.00016    -0.01979     0.12849
  Hartree     7.42730     7.42713    10.08965    -0.00003    -0.00322     0.02088
  E(xc)      -5.61043    -5.61044    -5.37718    -0.00000    -0.00028     0.00185
  Local     -13.82032   -13.81942   -27.84361     0.00014     0.01717    -0.11146
  n-local    -4.61060    -4.61056    -5.18574     0.00001     0.00071    -0.00463
  augment     0.23236     0.23237     0.20493     0.00000     0.00003    -0.00022
  Kinetic    19.08345    19.08391    11.78265     0.00007     0.00908    -0.05898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02345    -0.02325    -2.99544     0.00003     0.00371    -0.02408
  in kB      -0.03756    -0.03725    -4.79923     0.00005     0.00594    -0.03858
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.033      -0.037      -4.799      -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
 -----------------------------------------------------------------------------------------------
   0.142E+00 -.219E-01 0.176E+02   -.143E+00 0.220E-01 -.177E+02   0.277E-01 -.426E-02 0.343E+01   0.555E-05 -.834E-06 0.120E-04
   -.142E+00 0.219E-01 -.176E+02   0.143E+00 -.220E-01 0.177E+02   -.277E-01 0.426E-02 -.343E+01   -.566E-05 0.895E-06 -.347E-05
 -----------------------------------------------------------------------------------------------
   0.175E-06 -.119E-06 -.113E-04   0.000E+00 0.000E+00 0.000E+00   0.713E-07 -.368E-07 -.764E-06   -.107E-06 0.615E-07 0.855E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99637      5.00056      4.55001         0.026679     -0.004109      3.307958
      5.00363      4.99944      5.44999        -0.026679      0.004109     -3.307961
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434894 eV

  energy  without entropy=       -6.48434894  energy(sigma->0) =       -6.48434894
 d Force =-0.8113993E-06[-0.249E-04, 0.233E-04]  d Energy =-0.9912667E-06 0.180E-06
 d Force = 0.6314684E-07[ 0.134E-03,-0.134E-03]  d Ewald  = 0.6314652E-07 0.322E-12
 


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


    POTLOK:  cpu time      0.1403: real time      0.1403


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484349  see above
  kinetic energy EKIN   =         0.001431
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.61 K)
  nose potential ES     =        -0.000805
  nose kinetic   EPS    =         0.000761
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482962 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      0.0848: real time      0.0848
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.1566: real time      1.1581


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




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


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1062: real time      0.1063
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3481: real time      0.3482

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2273361E-06  (-0.1581329E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.33511E-03    rms(broyden)= 0.33372E-03
  rms(prec ) = 0.40924E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319007
  -Hartree energ DENC   =       -24.94407817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596945
  PAW double counting   =        15.49938291      -15.53521066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728824
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434821 eV

  energy without entropy =       -6.48434821  energy(sigma->0) =       -6.48434821


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




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


    POTLOK:  cpu time      0.0502: real time      0.0502
    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      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5578352E-06  (-0.4306431E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319007
  -Hartree energ DENC   =       -24.94407367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596830
  PAW double counting   =        15.49945082      -15.53527848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729224
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434877 eV

  energy without entropy =       -6.48434877  energy(sigma->0) =       -6.48434877


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4082     alpha+bet : -0.0552

 val. band max:       -9.6586461225   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043707363   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542753862
 Fermi energy:        -9.5845595363

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1751      0.00000
      4       0.8902      0.00000
      5       0.8907      0.00000
      6       1.3269      0.00000
      7       1.3668      0.00000
      8       1.4016      0.00000
      9       1.7461      0.00000
     10       2.2508      0.00000
     11       2.2521      0.00000
     12       2.6571      0.00000
     13       2.6679      0.00000
     14       2.7223      0.00000
     15       2.8253      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
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000  -0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.000   0.246   0.003
 -0.368   0.054   0.000  -0.036  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.000
  0.003  -0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0841
    FORHAR:  cpu time      0.0114: real time      0.0114
    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      -2.73362    -2.73594    13.32275    -0.00036    -0.02988     0.19397
  Hartree     7.42752     7.42714    10.08943    -0.00006    -0.00487     0.03161
  E(xc)      -5.61040    -5.61043    -5.37720    -0.00001    -0.00047     0.00306
  Local     -13.82149   -13.81946   -27.84243     0.00032     0.02595    -0.16846
  n-local    -4.61065    -4.61057    -5.18570     0.00001     0.00108    -0.00704
  augment     0.23235     0.23237     0.20493     0.00000     0.00005    -0.00035
  Kinetic    19.08286    19.08391    11.78328     0.00017     0.01378    -0.08943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02368    -0.02324    -2.99518     0.00007     0.00565    -0.03663
  in kB      -0.03793    -0.03723    -4.79881     0.00011     0.00906    -0.05869
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.033      -0.037      -4.799      -0.001       0.009      -0.059

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.214E+00 -.330E-01 0.176E+02   -.216E+00 0.333E-01 -.177E+02   0.422E-01 -.649E-02 0.343E+01   0.441E-04 -.629E-05 -.612E-05
   -.214E+00 0.330E-01 -.176E+02   0.216E+00 -.333E-01 0.177E+02   -.422E-01 0.649E-02 -.343E+01   -.441E-04 0.653E-05 0.252E-05
 -----------------------------------------------------------------------------------------------
   0.294E-07 -.329E-06 0.495E-05   0.000E+00 0.000E+00 0.000E+00   -.104E-07 -.646E-07 0.373E-06   -.692E-08 0.235E-06 -.361E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99452      5.00084      4.55003         0.040782     -0.006280      3.307826
      5.00548      4.99916      5.44997        -0.040782      0.006280     -3.307825
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434877 eV

  energy  without entropy=       -6.48434877  energy(sigma->0) =       -6.48434877
 d Force =-0.8990028E-06[-0.276E-04, 0.258E-04]  d Energy =-0.1737009E-06-0.725E-06
 d Force = 0.1252957E-06[ 0.138E-03,-0.138E-03]  d Ewald  = 0.1252966E-06-0.897E-12
 


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


    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  =        -6.484349  see above
  kinetic energy EKIN   =         0.001487
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.26 K)
  nose potential ES     =        -0.001810
  nose kinetic   EPS    =         0.001710
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482962 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      0.0842: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1378: real time      1.1394


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




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


    POTLOK:  cpu time      0.0681: real time      0.0682
    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      0.1056: real time      0.1056
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3457

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5258433E-06  (-0.1663904E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Broyden mixing:
  rms(total) = 0.32586E-03    rms(broyden)= 0.32406E-03
  rms(prec ) = 0.40928E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318989
  -Hartree energ DENC   =       -24.94409351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597199
  PAW double counting   =        15.49950727      -15.53533513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727462
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434769 eV

  energy without entropy =       -6.48434769  energy(sigma->0) =       -6.48434769


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




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


    POTLOK:  cpu time      0.0506: real time      0.0507
    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      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6409391E-06  (-0.4024562E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318989
  -Hartree energ DENC   =       -24.94404539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596368
  PAW double counting   =        15.49953027      -15.53535776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731546
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434833 eV

  energy without entropy =       -6.48434833  energy(sigma->0) =       -6.48434833


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4085     alpha+bet : -0.0552

 val. band max:       -9.6586577288   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043350017   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4543227272
 Fermi energy:        -9.5845731114

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2043      0.00000
      3      -0.1752      0.00000
      4       0.8903      0.00000
      5       0.8909      0.00000
      6       1.3267      0.00000
      7       1.3666      0.00000
      8       1.4010      0.00000
      9       1.7452      0.00000
     10       2.2501      0.00000
     11       2.2517      0.00000
     12       2.6553      0.00000
     13       2.6682      0.00000
     14       2.7244      0.00000
     15       2.8246      0.00000
     16       2.8627      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000  -0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.001   0.246   0.004
 -0.368   0.054   0.000  -0.036  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.000
  0.004  -0.001  -0.000   0.000   0.000


------------------------ 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      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0112: real time      0.0112
    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      -2.73169    -2.73590    13.32078    -0.00066    -0.04019     0.26094
  Hartree     7.42785     7.42714    10.08910    -0.00011    -0.00655     0.04249
  E(xc)      -5.61036    -5.61043    -5.37722    -0.00001    -0.00062     0.00403
  Local     -13.82318   -13.81949   -27.84070     0.00057     0.03490    -0.22655
  n-local    -4.61072    -4.61057    -5.18562     0.00002     0.00146    -0.00945
  augment     0.23234     0.23237     0.20493     0.00000     0.00007    -0.00046
  Kinetic    19.08196    19.08390    11.78419     0.00030     0.01851    -0.12015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02405    -0.02323    -2.99481     0.00012     0.00758    -0.04916
  in kB      -0.03854    -0.03722    -4.79822     0.00020     0.01214    -0.07877
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.034      -0.037      -4.798      -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
 -----------------------------------------------------------------------------------------------
   0.289E+00 -.444E-01 0.176E+02   -.290E+00 0.447E-01 -.177E+02   0.566E-01 -.872E-02 0.343E+01   0.516E-04 -.761E-05 -.968E-05
   -.289E+00 0.444E-01 -.176E+02   0.290E+00 -.447E-01 0.177E+02   -.566E-01 0.872E-02 -.343E+01   -.516E-04 0.774E-05 0.905E-05
 -----------------------------------------------------------------------------------------------
   -.477E-08 -.237E-06 0.884E-06   0.000E+00 0.000E+00 0.000E+00   0.417E-07 -.472E-07 0.220E-06   0.483E-07 0.130E-06 -.629E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99263      5.00114      4.55006         0.054685     -0.008422      3.307621
      5.00737      4.99886      5.44994        -0.054684      0.008422     -3.307620
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434833 eV

  energy  without entropy=       -6.48434833  energy(sigma->0) =       -6.48434833
 d Force =-0.1864181E-05[-0.288E-04, 0.251E-04]  d Energy =-0.4427393E-06-0.142E-05
 d Force = 0.1808941E-06[ 0.145E-03,-0.144E-03]  d Ewald  = 0.1808974E-06-0.325E-11
 


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


    POTLOK:  cpu time      0.1375: real time      0.1376


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484348  see above
  kinetic energy EKIN   =         0.001568
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.20 K)
  nose potential ES     =        -0.003216
  nose kinetic   EPS    =         0.003033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482963 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      0.0841: real time      0.0841
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      1.1358: real time      1.1374


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




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


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1063: real time      0.1064
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3461: real time      0.3462

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6701943E-06  (-0.1767814E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355559 magnetization 

 Broyden mixing:
  rms(total) = 0.34581E-03    rms(broyden)= 0.34403E-03
  rms(prec ) = 0.43427E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318965
  -Hartree energ DENC   =       -24.94409162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597199
  PAW double counting   =        15.49959570      -15.53542356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727560
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434702 eV

  energy without entropy =       -6.48434702  energy(sigma->0) =       -6.48434702


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




--------------------------------------- Iteration      6(   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      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7134116E-06  (-0.4486895E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355559 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318965
  -Hartree energ DENC   =       -24.94403046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596146
  PAW double counting   =        15.49962983      -15.53545722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31732741
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434773 eV

  energy without entropy =       -6.48434773  energy(sigma->0) =       -6.48434773


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4088     alpha+bet : -0.0552

 val. band max:       -9.6586637064   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043029096   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4543607969
 Fermi energy:        -9.5845805460

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2043      0.00000
      3      -0.1754      0.00000
      4       0.8903      0.00000
      5       0.8911      0.00000
      6       1.3266      0.00000
      7       1.3663      0.00000
      8       1.4003      0.00000
      9       1.7440      0.00000
     10       2.2492      0.00000
     11       2.2512      0.00000
     12       2.6531      0.00000
     13       2.6684      0.00000
     14       2.7264      0.00000
     15       2.8239      0.00000
     16       2.8624      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000  -0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.001   0.246   0.005
 -0.368   0.054   0.000  -0.036  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.001
  0.005  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    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      0.0969
    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      -2.72910    -2.73584    13.31813    -0.00105    -0.05082     0.32996
  Hartree     7.42828     7.42716    10.08866    -0.00017    -0.00827     0.05370
  E(xc)      -5.61032    -5.61042    -5.37726    -0.00002    -0.00078     0.00505
  Local     -13.82544   -13.81955   -27.83839     0.00092     0.04412    -0.28643
  n-local    -4.61081    -4.61057    -5.18553     0.00004     0.00184    -0.01195
  augment     0.23233     0.23236     0.20494     0.00000     0.00009    -0.00058
  Kinetic    19.08079    19.08387    11.78540     0.00049     0.02339    -0.15184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02453    -0.02324    -2.99432     0.00020     0.00957    -0.06208
  in kB      -0.03931    -0.03724    -4.79743     0.00032     0.01533    -0.09947
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.034      -0.037      -4.797      -0.000       0.015      -0.100

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.365E+00 -.562E-01 0.176E+02   -.367E+00 0.566E-01 -.177E+02   0.715E-01 -.110E-01 0.343E+01   0.525E-04 -.806E-05 -.134E-04
   -.365E+00 0.562E-01 -.176E+02   0.367E+00 -.566E-01 0.177E+02   -.715E-01 0.110E-01 -.343E+01   -.525E-04 0.812E-05 0.126E-04
 -----------------------------------------------------------------------------------------------
   0.172E-07 -.451E-07 0.103E-05   0.000E+00 0.000E+00 0.000E+00   0.152E-07 -.524E-08 0.128E-06   -.121E-07 0.613E-07 -.746E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99067      5.00144      4.55010         0.069059     -0.010638      3.307353
      5.00933      4.99856      5.44990        -0.069059      0.010638     -3.307352
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434773 eV

  energy  without entropy=       -6.48434773  energy(sigma->0) =       -6.48434773
 d Force =-0.1958834E-05[-0.307E-04, 0.268E-04]  d Energy =-0.5977218E-06-0.136E-05
 d Force = 0.2422601E-06[ 0.154E-03,-0.153E-03]  d Ewald  = 0.2422612E-06-0.114E-11
 


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


    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  =        -6.484348  see above
  kinetic energy EKIN   =         0.001680
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.49 K)
  nose potential ES     =        -0.005021
  nose kinetic   EPS    =         0.004725
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482964 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      0.0837: 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      1.1354: real time      1.1369


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




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


    POTLOK:  cpu time      0.0674: real time      0.0675
    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      0.1044: real time      0.1045
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3435

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5303671E-06  (-0.1908457E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355559 magnetization 

 Broyden mixing:
  rms(total) = 0.35802E-03    rms(broyden)= 0.35615E-03
  rms(prec ) = 0.45022E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318934
  -Hartree energ DENC   =       -24.94409684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597304
  PAW double counting   =        15.49972053      -15.53554841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727056
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434649 eV

  energy without entropy =       -6.48434649  energy(sigma->0) =       -6.48434649


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




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


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0269: real time      0.0269
       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) :-0.8069243E-06  (-0.4788276E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355559 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318934
  -Hartree energ DENC   =       -24.94405066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596467
  PAW double counting   =        15.49977738      -15.53560485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730960
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434729 eV

  energy without entropy =       -6.48434729  energy(sigma->0) =       -6.48434729


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4092     alpha+bet : -0.0552

 val. band max:       -9.6586547990   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2042894267   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4543653724
 Fermi energy:        -9.5845734024

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2043      0.00000
      3      -0.1757      0.00000
      4       0.8902      0.00000
      5       0.8913      0.00000
      6       1.3264      0.00000
      7       1.3659      0.00000
      8       1.3997      0.00000
      9       1.7428      0.00000
     10       2.2484      0.00000
     11       2.2508      0.00000
     12       2.6515      0.00000
     13       2.6684      0.00000
     14       2.7278      0.00000
     15       2.8232      0.00000
     16       2.8621      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000  -0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.001   0.246   0.006
 -0.368   0.054   0.000  -0.036  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.001
  0.006  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1354: real time      0.1354
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0840
    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      -2.72578    -2.73576    13.31473    -0.00156    -0.06187     0.40164
  Hartree     7.42883     7.42717    10.08809    -0.00025    -0.01007     0.06534
  E(xc)      -5.61027    -5.61042    -5.37732    -0.00002    -0.00094     0.00611
  Local     -13.82835   -13.81962   -27.83542     0.00136     0.05370    -0.34861
  n-local    -4.61093    -4.61057    -5.18541     0.00006     0.00224    -0.01454
  augment     0.23231     0.23236     0.20494     0.00000     0.00011    -0.00071
  Kinetic    19.07927    19.08384    11.78695     0.00072     0.02845    -0.18472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02517    -0.02326    -2.99368     0.00030     0.01163    -0.07548
  in kB      -0.04033    -0.03727    -4.79641     0.00047     0.01863    -0.12093
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.035      -0.037      -4.796      -0.000       0.019      -0.121

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.444E+00 -.684E-01 0.176E+02   -.447E+00 0.689E-01 -.177E+02   0.870E-01 -.134E-01 0.343E+01   0.541E-04 -.830E-05 -.835E-05
   -.444E+00 0.684E-01 -.176E+02   0.447E+00 -.689E-01 0.177E+02   -.870E-01 0.134E-01 -.343E+01   -.541E-04 0.832E-05 0.807E-05
 -----------------------------------------------------------------------------------------------
   -.312E-07 -.408E-08 0.407E-06   0.000E+00 0.000E+00 0.000E+00   -.186E-08 0.199E-09 0.780E-07   0.195E-07 0.156E-07 -.282E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98865      5.00175      4.55015         0.083975     -0.012937      3.307002
      5.01135      4.99825      5.44985        -0.083975      0.012937     -3.307002
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434729 eV

  energy  without entropy=       -6.48434729  energy(sigma->0) =       -6.48434729
 d Force =-0.2129681E-05[-0.331E-04, 0.288E-04]  d Energy =-0.4368544E-06-0.169E-05
 d Force = 0.3115733E-06[ 0.166E-03,-0.165E-03]  d Ewald  = 0.3115781E-06-0.483E-11
 


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


    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  =        -6.484347  see above
  kinetic energy EKIN   =         0.001827
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.21 K)
  nose potential ES     =        -0.007224
  nose kinetic   EPS    =         0.006780
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482964 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: 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      1.1316: real time      1.1330


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




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


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3436: real time      0.3437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4701995E-06  (-0.2091539E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Broyden mixing:
  rms(total) = 0.37447E-03    rms(broyden)= 0.37251E-03
  rms(prec ) = 0.47082E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318894
  -Hartree energ DENC   =       -24.94409534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597294
  PAW double counting   =        15.49983634      -15.53566421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727112
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434602 eV

  energy without entropy =       -6.48434602  energy(sigma->0) =       -6.48434602


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




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


    POTLOK:  cpu time      0.0494: real time      0.0495
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1241

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9045191E-06  (-0.5243639E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318894
  -Hartree energ DENC   =       -24.94406143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596649
  PAW double counting   =        15.49991508      -15.53574260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729983
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434692 eV

  energy without entropy =       -6.48434692  energy(sigma->0) =       -6.48434692


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4095     alpha+bet : -0.0552

 val. band max:       -9.6586499168   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2042840732   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4543658435
 Fermi energy:        -9.5845695207

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2043      0.00000
      3      -0.1759      0.00000
      4       0.8902      0.00000
      5       0.8914      0.00000
      6       1.3263      0.00000
      7       1.3656      0.00000
      8       1.3993      0.00000
      9       1.7418      0.00000
     10       2.2479      0.00000
     11       2.2507      0.00000
     12       2.6502      0.00000
     13       2.6685      0.00000
     14       2.7289      0.00000
     15       2.8226      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
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000  -0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.001   0.246   0.008
 -0.368   0.054   0.000  -0.036  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.001
  0.008  -0.001  -0.000   0.001   0.000


------------------------ 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      0.0842: real time      0.0842
    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      -2.72160    -2.73566    13.31045    -0.00220    -0.07342     0.47664
  Hartree     7.42953     7.42719    10.08738    -0.00036    -0.01194     0.07752
  E(xc)      -5.61021    -5.61043    -5.37738    -0.00003    -0.00111     0.00722
  Local     -13.83200   -13.81970   -27.83168     0.00191     0.06372    -0.41367
  n-local    -4.61108    -4.61058    -5.18525     0.00008     0.00266    -0.01725
  augment     0.23230     0.23236     0.20495     0.00001     0.00013    -0.00083
  Kinetic    19.07736    19.08379    11.78890     0.00101     0.03376    -0.21913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02596    -0.02329    -2.99288     0.00041     0.01379    -0.08950
  in kB      -0.04159    -0.03731    -4.79513     0.00066     0.02209    -0.14339
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.036      -0.037      -4.795      -0.000       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
 -----------------------------------------------------------------------------------------------
   0.527E+00 -.812E-01 0.176E+02   -.531E+00 0.818E-01 -.177E+02   0.103E+00 -.159E-01 0.343E+01   0.562E-04 -.852E-05 -.698E-05
   -.527E+00 0.812E-01 -.176E+02   0.531E+00 -.818E-01 0.177E+02   -.103E+00 0.159E-01 -.343E+01   -.561E-04 0.854E-05 0.691E-05
 -----------------------------------------------------------------------------------------------
   -.203E-07 -.200E-07 0.112E-06   0.000E+00 0.000E+00 0.000E+00   0.206E-09 -.430E-08 0.274E-07   0.137E-07 0.245E-07 -.672E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98653      5.00208      4.55021         0.099595     -0.015345      3.306562
      5.01347      4.99792      5.44979        -0.099595      0.015345     -3.306562
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434692 eV

  energy  without entropy=       -6.48434692  energy(sigma->0) =       -6.48434692
 d Force =-0.2311326E-05[-0.363E-04, 0.316E-04]  d Energy =-0.3726048E-06-0.194E-05
 d Force = 0.3914751E-06[ 0.182E-03,-0.181E-03]  d Ewald  = 0.3914779E-06-0.282E-11
 


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


    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  =        -6.484347  see above
  kinetic energy EKIN   =         0.002019
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.43 K)
  nose potential ES     =        -0.009822
  nose kinetic   EPS    =         0.009186
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482965 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      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1309: real time      1.1325


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




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


    POTLOK:  cpu time      0.0688: real time      0.0689
    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      0.1024: real time      0.1025
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3425: real time      0.3425

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5001001E-06  (-0.2327485E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Broyden mixing:
  rms(total) = 0.39510E-03    rms(broyden)= 0.39303E-03
  rms(prec ) = 0.49652E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318846
  -Hartree energ DENC   =       -24.94409711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597334
  PAW double counting   =        15.49999419      -15.53582206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726876
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434552 eV

  energy without entropy =       -6.48434552  energy(sigma->0) =       -6.48434552


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




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


    POTLOK:  cpu time      0.0500: real time      0.0500
    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      0.1036: real time      0.1037
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3257: real time      0.3259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1023619E-05  (-0.5793876E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.27460E-03    rms(broyden)= 0.27434E-03
  rms(prec ) = 0.35027E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8331
  2.8331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318846
  -Hartree energ DENC   =       -24.94405945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596625
  PAW double counting   =        15.50008526      -15.53591276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730073
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434654 eV

  energy without entropy =       -6.48434654  energy(sigma->0) =       -6.48434654


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




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


    POTLOK:  cpu time      0.0506: real time      0.0507
    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      0.1042: real time      0.1043
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3308: real time      0.3309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1042119E-05  (-0.3967970E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.30699E-04    rms(broyden)= 0.30524E-04
  rms(prec ) = 0.56912E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8954
  0.9905  2.8003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318846
  -Hartree energ DENC   =       -24.94409751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597232
  PAW double counting   =        15.50020212      -15.53603001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726940
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434758 eV

  energy without entropy =       -6.48434758  energy(sigma->0) =       -6.48434758


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6218461E-06  (-0.4585345E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318846
  -Hartree energ DENC   =       -24.94409332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597142
  PAW double counting   =        15.50017274      -15.53600060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727334
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434820 eV

  energy without entropy =       -6.48434820  energy(sigma->0) =       -6.48434820


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4100     alpha+bet : -0.0552

 val. band max:       -9.6586366682   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043460182   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542906500
 Fermi energy:        -9.5845571476

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2043      0.00000
      3      -0.1764      0.00000
      4       0.8900      0.00000
      5       0.8911      0.00000
      6       1.3255      0.00000
      7       1.3649      0.00000
      8       1.3990      0.00000
      9       1.7406      0.00000
     10       2.2477      0.00000
     11       2.2510      0.00000
     12       2.6507      0.00000
     13       2.6677      0.00000
     14       2.7275      0.00000
     15       2.8211      0.00000
     16       2.8618      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000  -0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.001   0.246   0.009
 -0.368   0.054   0.000  -0.036  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.001
  0.009  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1345: 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      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0983: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71642    -2.73554    13.30514    -0.00299    -0.08560     0.55572
  Hartree     7.43037     7.42720    10.08651    -0.00049    -0.01390     0.09022
  E(xc)      -5.61016    -5.61043    -5.37745    -0.00004    -0.00125     0.00812
  Local     -13.83650   -13.81981   -27.82705     0.00259     0.07425    -0.48201
  n-local    -4.61126    -4.61058    -5.18506     0.00011     0.00309    -0.02007
  augment     0.23228     0.23236     0.20496     0.00001     0.00015    -0.00096
  Kinetic    19.07503    19.08372    11.79128     0.00137     0.03925    -0.25485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02692    -0.02333    -2.99192     0.00056     0.01599    -0.10382
  in kB      -0.04312    -0.03738    -4.79359     0.00090     0.02562    -0.16635
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.036      -0.037      -4.794      -0.000       0.026      -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
 -----------------------------------------------------------------------------------------------
   0.615E+00 -.947E-01 0.176E+02   -.619E+00 0.953E-01 -.177E+02   0.120E+00 -.185E-01 0.343E+01   -.303E-06 0.242E-07 0.261E-05
   -.615E+00 0.947E-01 -.176E+02   0.619E+00 -.953E-01 0.177E+02   -.120E+00 0.185E-01 -.343E+01   0.300E-06 -.269E-07 -.261E-05
 -----------------------------------------------------------------------------------------------
   0.202E-08 0.239E-08 -.646E-08   0.000E+00 0.000E+00 0.000E+00   0.114E-08 0.998E-09 -.228E-09   -.257E-08 -.268E-08 0.442E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98429      5.00242      4.55028         0.115508     -0.017799      3.306027
      5.01571      4.99758      5.44972        -0.115508      0.017799     -3.306027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434820 eV

  energy  without entropy=       -6.48434820  energy(sigma->0) =       -6.48434820
 d Force =-0.1254001E-05[-0.378E-04, 0.352E-04]  d Energy = 0.1282965E-05-0.254E-05
 d Force = 0.4852090E-06[ 0.203E-03,-0.202E-03]  d Ewald  = 0.4852156E-06-0.656E-11
 


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


    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  =        -6.484348  see above
  kinetic energy EKIN   =         0.002265
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.29 K)
  nose potential ES     =        -0.012813
  nose kinetic   EPS    =         0.011930
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482966 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7866: real time      1.7886


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




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


    POTLOK:  cpu time      0.0677: real time      0.0677
    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      0.1038: real time      0.1038
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3425: real time      0.3426

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2813221E-06  (-0.2619051E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Broyden mixing:
  rms(total) = 0.42844E-03    rms(broyden)= 0.42664E-03
  rms(prec ) = 0.51975E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318786
  -Hartree energ DENC   =       -24.94408460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597057
  PAW double counting   =        15.50010520      -15.53593299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727977
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434730 eV

  energy without entropy =       -6.48434730  energy(sigma->0) =       -6.48434730


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




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


    POTLOK:  cpu time      0.0495: real time      0.0495
    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
    --------------------------------------------
      LOOP:  cpu time      0.1239: real time      0.1240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9906225E-06  (-0.7067832E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318786
  -Hartree energ DENC   =       -24.94397265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595331
  PAW double counting   =        15.50008140      -15.53590870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31737594
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434829 eV

  energy without entropy =       -6.48434829  energy(sigma->0) =       -6.48434829


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4091     alpha+bet : -0.0552

 val. band max:       -9.6586879723   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044629434   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542250290
 Fermi energy:        -9.5845959427

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2045      0.00000
      3      -0.1756      0.00000
      4       0.8901      0.00000
      5       0.8912      0.00000
      6       1.3256      0.00000
      7       1.3661      0.00000
      8       1.4009      0.00000
      9       1.7422      0.00000
     10       2.2501      0.00000
     11       2.2530      0.00000
     12       2.6553      0.00000
     13       2.6674      0.00000
     14       2.7235      0.00000
     15       2.8219      0.00000
     16       2.8639      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000  -0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.002   0.246   0.010
 -0.368   0.054   0.000  -0.036  -0.001
 -0.002   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.001
  0.010  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1347: real time      0.1347
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0842
    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      -2.71004    -2.73539    13.29861    -0.00397    -0.09854     0.63976
  Hartree     7.43145     7.42724    10.08542    -0.00064    -0.01602     0.10400
  E(xc)      -5.61002    -5.61041    -5.37755    -0.00006    -0.00149     0.00965
  Local     -13.84210   -13.81996   -27.82134     0.00344     0.08551    -0.55516
  n-local    -4.61150    -4.61059    -5.18483     0.00014     0.00357    -0.02315
  augment     0.23226     0.23236     0.20497     0.00001     0.00017    -0.00111
  Kinetic    19.07212    19.08366    11.79432     0.00182     0.04527    -0.29390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02808    -0.02333    -2.99065     0.00074     0.01847    -0.11991
  in kB      -0.04499    -0.03739    -4.79155     0.00119     0.02959    -0.19211
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.037      -0.037      -4.792       0.000       0.030      -0.192

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.708E+00 -.109E+00 0.176E+02   -.713E+00 0.110E+00 -.177E+02   0.138E+00 -.213E-01 0.343E+01   0.553E-04 -.831E-05 -.326E-04
   -.708E+00 0.109E+00 -.176E+02   0.713E+00 -.110E+00 0.177E+02   -.138E+00 0.213E-01 -.343E+01   -.553E-04 0.838E-05 0.327E-04
 -----------------------------------------------------------------------------------------------
   0.418E-07 -.368E-07 -.129E-06   0.000E+00 0.000E+00 0.000E+00   -.622E-08 -.379E-08 -.109E-07   -.478E-07 0.655E-07 0.865E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98191      5.00279      4.55037         0.133626     -0.020594      3.305349
      5.01809      4.99721      5.44963        -0.133626      0.020594     -3.305350
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434829 eV

  energy  without entropy=       -6.48434829  energy(sigma->0) =       -6.48434829
 d Force =-0.1538204E-05[-0.457E-04, 0.427E-04]  d Energy = 0.8745432E-07-0.163E-05
 d Force = 0.5972188E-06[ 0.229E-03,-0.228E-03]  d Ewald  = 0.5972274E-06-0.868E-11
 


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


    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  =        -6.484348  see above
  kinetic energy EKIN   =         0.002581
  kin. lattice  EKIN_LAT=         0.000000  (temperature   29.95 K)
  nose potential ES     =        -0.016191
  nose kinetic   EPS    =         0.014993
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482965 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      0.0096
     LOOP+:  cpu time      1.1301: real time      1.1315


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




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


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3425: real time      0.3425

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1307257E-05  (-0.3018875E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.44677E-03    rms(broyden)= 0.44441E-03
  rms(prec ) = 0.55830E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318713
  -Hartree energ DENC   =       -24.94411202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597559
  PAW double counting   =        15.50051237      -15.53634034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725516
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434599 eV

  energy without entropy =       -6.48434599  energy(sigma->0) =       -6.48434599


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1033: real time      0.1034
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3252: real time      0.3254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1120729E-05  (-0.7504115E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.31258E-03    rms(broyden)= 0.31228E-03
  rms(prec ) = 0.39591E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9184
  2.9184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318713
  -Hartree energ DENC   =       -24.94410599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597394
  PAW double counting   =        15.50062578      -15.53645359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726081
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434711 eV

  energy without entropy =       -6.48434711  energy(sigma->0) =       -6.48434711


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




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


    POTLOK:  cpu time      0.0495: real time      0.0495
    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      0.1284: real time      0.1284

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5210246E-06  (-0.5493191E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318713
  -Hartree energ DENC   =       -24.94408525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597025
  PAW double counting   =        15.50070764      -15.53653544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727840
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434763 eV

  energy without entropy =       -6.48434763  energy(sigma->0) =       -6.48434763


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4093     alpha+bet : -0.0552

 val. band max:       -9.6586391989   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043107174   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4543284815
 Fermi energy:        -9.5845539019

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2043      0.00000
      3      -0.1757      0.00000
      4       0.8903      0.00000
      5       0.8920      0.00000
      6       1.3262      0.00000
      7       1.3654      0.00000
      8       1.4000      0.00000
      9       1.7406      0.00000
     10       2.2484      0.00000
     11       2.2525      0.00000
     12       2.6503      0.00000
     13       2.6687      0.00000
     14       2.7292      0.00000
     15       2.8214      0.00000
     16       2.8628      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.001
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.001
 -0.000  -0.001  -0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.002   0.246   0.011
 -0.368   0.054   0.000  -0.036  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.001
  0.011  -0.002  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0117: 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      0.0113: real time      0.0113
    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      -2.70221    -2.73520    13.29060    -0.00516    -0.11239     0.72968
  Hartree     7.43273     7.42726    10.08410    -0.00084    -0.01824     0.11845
  E(xc)      -5.60995    -5.61043    -5.37766    -0.00008    -0.00164     0.01065
  Local     -13.84891   -13.82010   -27.81435     0.00448     0.09748    -0.63288
  n-local    -4.61177    -4.61059    -5.18454     0.00019     0.00406    -0.02635
  augment     0.23225     0.23235     0.20499     0.00001     0.00019    -0.00126
  Kinetic    19.06857    19.08357    11.79789     0.00237     0.05153    -0.33458
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02955    -0.02339    -2.98923     0.00096     0.02099    -0.13627
  in kB      -0.04734    -0.03747    -4.78927     0.00155     0.03362    -0.21833
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.039      -0.037      -4.789       0.000       0.034      -0.219

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.807E+00 -.124E+00 0.176E+02   -.813E+00 0.125E+00 -.177E+02   0.157E+00 -.243E-01 0.343E+01   0.410E-05 -.696E-06 0.103E-05
   -.807E+00 0.124E+00 -.176E+02   0.813E+00 -.125E+00 0.177E+02   -.157E+00 0.243E-01 -.343E+01   -.409E-05 0.681E-06 -.110E-05
 -----------------------------------------------------------------------------------------------
   -.136E-07 0.115E-07 0.969E-07   0.000E+00 0.000E+00 0.000E+00   -.332E-08 0.386E-08 0.959E-08   0.764E-08 -.148E-07 -.695E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97936      5.00318      4.55048         0.151766     -0.023390      3.304530
      5.02064      4.99682      5.44952        -0.151766      0.023390     -3.304530
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434763 eV

  energy  without entropy=       -6.48434763  energy(sigma->0) =       -6.48434763
 d Force =-0.1733155E-05[-0.491E-04, 0.457E-04]  d Energy =-0.6561263E-06-0.108E-05
 d Force = 0.7320216E-06[ 0.263E-03,-0.262E-03]  d Ewald  = 0.7320323E-06-0.107E-10
 


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


    POTLOK:  cpu time      0.1379: real time      0.1380


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484348  see above
  kinetic energy EKIN   =         0.002984
  kin. lattice  EKIN_LAT=         0.000000  (temperature   34.63 K)
  nose potential ES     =        -0.019952
  nose kinetic   EPS    =         0.018353
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482963 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      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.4609: real time      1.4625


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




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


    POTLOK:  cpu time      0.0673: real time      0.0674
    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      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3435

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2234001E-05  (-0.3500979E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355559 magnetization 

 Broyden mixing:
  rms(total) = 0.48844E-03    rms(broyden)= 0.48623E-03
  rms(prec ) = 0.60791E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318623
  -Hartree energ DENC   =       -24.94409001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597254
  PAW double counting   =        15.50068710      -15.53651490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727227
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434488 eV

  energy without entropy =       -6.48434488  energy(sigma->0) =       -6.48434488


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1073: real time      0.1073
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3292: real time      0.3293

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1288617E-05  (-0.8868012E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.34195E-03    rms(broyden)= 0.34165E-03
  rms(prec ) = 0.42978E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8471
  2.8471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318623
  -Hartree energ DENC   =       -24.94392610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594760
  PAW double counting   =        15.50057050      -15.53639769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31741314
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434617 eV

  energy without entropy =       -6.48434617  energy(sigma->0) =       -6.48434617


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




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


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1064: real time      0.1064
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3327

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1000648E-05  (-0.5928387E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.35251E-04    rms(broyden)= 0.35026E-04
  rms(prec ) = 0.65696E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8907
  0.9828  2.7986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318623
  -Hartree energ DENC   =       -24.94412083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597635
  PAW double counting   =        15.50120922      -15.53703725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724733
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434717 eV

  energy without entropy =       -6.48434717  energy(sigma->0) =       -6.48434717


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




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


    POTLOK:  cpu time      0.0511: real time      0.0511
    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      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6662508E-06  (-0.5507985E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318623
  -Hartree energ DENC   =       -24.94410882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597423
  PAW double counting   =        15.50113240      -15.53696036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725796
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434783 eV

  energy without entropy =       -6.48434783  energy(sigma->0) =       -6.48434783


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4100     alpha+bet : -0.0552

 val. band max:       -9.6586289800   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043809400   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542480400
 Fermi energy:        -9.5845474510

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1763      0.00000
      4       0.8901      0.00000
      5       0.8918      0.00000
      6       1.3257      0.00000
      7       1.3646      0.00000
      8       1.3993      0.00000
      9       1.7390      0.00000
     10       2.2477      0.00000
     11       2.2524      0.00000
     12       2.6495      0.00000
     13       2.6681      0.00000
     14       2.7291      0.00000
     15       2.8203      0.00000
     16       2.8622      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.001
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.001
 -0.000  -0.001  -0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.002   0.245   0.013
 -0.368   0.054   0.000  -0.036  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.245  -0.036  -0.000   0.024   0.001
  0.013  -0.002  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1414: real time      0.1414
    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      0.0115: 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      -2.69261    -2.73497    13.28077    -0.00663    -0.12732     0.82663
  Hartree     7.43432     7.42730    10.08246    -0.00108    -0.02067     0.13420
  E(xc)      -5.60982    -5.61043    -5.37780    -0.00010    -0.00186     0.01209
  Local     -13.85729   -13.82030   -27.80576     0.00575     0.11043    -0.71698
  n-local    -4.61212    -4.61060    -5.18419     0.00024     0.00460    -0.02985
  augment     0.23223     0.23235     0.20501     0.00001     0.00022    -0.00142
  Kinetic    19.06419    19.08346    11.80237     0.00304     0.05838    -0.37905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03135    -0.02345    -2.98740     0.00124     0.02378    -0.15439
  in kB      -0.05023    -0.03757    -4.78635     0.00198     0.03810    -0.24736
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.040      -0.037      -4.786       0.000       0.038      -0.248

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.915E+00 -.141E+00 0.176E+02   -.921E+00 0.142E+00 -.177E+02   0.178E+00 -.275E-01 0.343E+01   0.207E-05 -.308E-06 0.933E-05
   -.915E+00 0.141E+00 -.176E+02   0.921E+00 -.142E+00 0.177E+02   -.178E+00 0.275E-01 -.343E+01   -.207E-05 0.311E-06 -.932E-05
 -----------------------------------------------------------------------------------------------
   -.151E-08 -.252E-08 -.179E-07   0.000E+00 0.000E+00 0.000E+00   0.515E-10 -.105E-08 -.111E-08   0.993E-09 0.308E-08 0.141E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97661      5.00360      4.55062         0.171930     -0.026499      3.303518
      5.02339      4.99640      5.44938        -0.171930      0.026499     -3.303518
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434783 eV

  energy  without entropy=       -6.48434783  energy(sigma->0) =       -6.48434783
 d Force =-0.7254460E-07[-0.570E-04, 0.568E-04]  d Energy = 0.2004906E-06-0.273E-06
 d Force = 0.8970555E-06[ 0.306E-03,-0.305E-03]  d Ewald  = 0.8970725E-06-0.170E-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  =        -6.484348  see above
  kinetic energy EKIN   =         0.003503
  kin. lattice  EKIN_LAT=         0.000000  (temperature   40.65 K)
  nose potential ES     =        -0.024089
  nose kinetic   EPS    =         0.021975
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482958 eV

  maximum distance moved by ions :      0.30E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0869: real time      0.0869
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.8046: real time      1.8064


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




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


    POTLOK:  cpu time      0.0693: real time      0.0693
    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
    CHARGE:  cpu time      0.1055: real time      0.1055
    MIXING:  cpu time      0.0959: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1318320E-05  (-0.4136600E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355557 magnetization 

 Broyden mixing:
  rms(total) = 0.53857E-03    rms(broyden)= 0.53629E-03
  rms(prec ) = 0.65381E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318513
  -Hartree energ DENC   =       -24.94407520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597017
  PAW double counting   =        15.50094382      -15.53677155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728465
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434585 eV

  energy without entropy =       -6.48434585  energy(sigma->0) =       -6.48434585


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1061: real time      0.1061
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1598416E-05  (-0.1112462E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.37868E-03    rms(broyden)= 0.37836E-03
  rms(prec ) = 0.46366E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8842
  2.8842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318513
  -Hartree energ DENC   =       -24.94395136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595056
  PAW double counting   =        15.50102961      -15.53685673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31739109
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434745 eV

  energy without entropy =       -6.48434745  energy(sigma->0) =       -6.48434745


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




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


    POTLOK:  cpu time      0.0511: real time      0.0511
    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      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7528449E-06  (-0.7211155E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318513
  -Hartree energ DENC   =       -24.94411671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597533
  PAW double counting   =        15.50163615      -15.53746418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725036
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434820 eV

  energy without entropy =       -6.48434820  energy(sigma->0) =       -6.48434820


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4093     alpha+bet : -0.0552

 val. band max:       -9.6586251778   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044187900   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542063878
 Fermi energy:        -9.5845356882

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1757      0.00000
      4       0.8902      0.00000
      5       0.8921      0.00000
      6       1.3258      0.00000
      7       1.3654      0.00000
      8       1.4005      0.00000
      9       1.7398      0.00000
     10       2.2491      0.00000
     11       2.2539      0.00000
     12       2.6515      0.00000
     13       2.6683      0.00000
     14       2.7279      0.00000
     15       2.8205      0.00000
     16       2.8635      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.001
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.001
 -0.000  -0.001  -0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.002   0.245   0.014
 -0.368   0.054   0.000  -0.036  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.245  -0.036  -0.000   0.024   0.001
  0.014  -0.002  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0870: real time      0.0870
    FORHAR:  cpu time      0.0122: real time      0.0122
    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      -2.68082    -2.73469    13.26869    -0.00843    -0.14353     0.93190
  Hartree     7.43627     7.42734    10.08045    -0.00137    -0.02330     0.15127
  E(xc)      -5.60965    -5.61043    -5.37798    -0.00012    -0.00210     0.01362
  Local     -13.86759   -13.82055   -27.79521     0.00731     0.12449    -0.80827
  n-local    -4.61254    -4.61060    -5.18375     0.00030     0.00518    -0.03365
  augment     0.23221     0.23235     0.20503     0.00001     0.00024    -0.00160
  Kinetic    19.05883    19.08332    11.80786     0.00386     0.06581    -0.42728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03354    -0.02351    -2.98516     0.00157     0.02680    -0.17400
  in kB      -0.05373    -0.03766    -4.78276     0.00252     0.04293    -0.27878
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.042      -0.037      -4.783       0.001       0.043      -0.279

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.103E+01 -.159E+00 0.176E+02   -.104E+01 0.160E+00 -.177E+02   0.201E+00 -.310E-01 0.343E+01   0.114E-04 -.171E-05 0.119E-04
   -.103E+01 0.159E+00 -.176E+02   0.104E+01 -.160E+00 0.177E+02   -.201E+00 0.310E-01 -.343E+01   -.114E-04 0.171E-05 -.119E-04
 -----------------------------------------------------------------------------------------------
   -.831E-08 0.437E-08 0.428E-07   0.000E+00 0.000E+00 0.000E+00   -.570E-08 0.161E-08 0.737E-08   0.805E-08 -.380E-08 -.357E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97362      5.00406      4.55079         0.193944     -0.029894      3.302275
      5.02638      4.99594      5.44921        -0.193944      0.029894     -3.302275
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434820 eV

  energy  without entropy=       -6.48434820  energy(sigma->0) =       -6.48434820
 d Force =-0.6889805E-07[-0.676E-04, 0.675E-04]  d Energy = 0.3666901E-06-0.436E-06
 d Force = 0.1100658E-05[ 0.362E-03,-0.360E-03]  d Ewald  = 0.1100682E-05-0.242E-10
 


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


    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  =        -6.484348  see above
  kinetic energy EKIN   =         0.004172
  kin. lattice  EKIN_LAT=         0.000000  (temperature   48.41 K)
  nose potential ES     =        -0.028593
  nose kinetic   EPS    =         0.025817
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482953 eV

  maximum distance moved by ions :      0.33E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0929: real time      0.0929
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0106: real time      0.0106
     LOOP+:  cpu time      1.4759: real time      1.4777


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




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


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0282: real time      0.0282
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3473

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3139691E-05  (-0.4962379E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355552 magnetization 

 Broyden mixing:
  rms(total) = 0.58948E-03    rms(broyden)= 0.58679E-03
  rms(prec ) = 0.73033E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318378
  -Hartree energ DENC   =       -24.94410656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597604
  PAW double counting   =        15.50154488      -15.53737280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725607
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434431 eV

  energy without entropy =       -6.48434431  energy(sigma->0) =       -6.48434431


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




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


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1044: real time      0.1044
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1655040E-05  (-0.1164765E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.40718E-03    rms(broyden)= 0.40685E-03
  rms(prec ) = 0.51024E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8071
  2.8071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318378
  -Hartree energ DENC   =       -24.94388147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594088
  PAW double counting   =        15.50147367      -15.53730056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31744869
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434596 eV

  energy without entropy =       -6.48434596  energy(sigma->0) =       -6.48434596


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




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


    POTLOK:  cpu time      0.0517: real time      0.0517
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0280: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1278: real time      0.1279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9762336E-06  (-0.8154516E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318378
  -Hartree energ DENC   =       -24.94412131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597697
  PAW double counting   =        15.50218764      -15.53801569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724475
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434694 eV

  energy without entropy =       -6.48434694  energy(sigma->0) =       -6.48434694


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4097     alpha+bet : -0.0552

 val. band max:       -9.6586223767   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043295127   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542928640
 Fermi energy:        -9.5845409706

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2043      0.00000
      3      -0.1760      0.00000
      4       0.8903      0.00000
      5       0.8929      0.00000
      6       1.3265      0.00000
      7       1.3644      0.00000
      8       1.3993      0.00000
      9       1.7375      0.00000
     10       2.2473      0.00000
     11       2.2532      0.00000
     12       2.6470      0.00000
     13       2.6692      0.00000
     14       2.7326      0.00000
     15       2.8203      0.00000
     16       2.8622      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.001
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.001
 -0.000  -0.001  -0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.003   0.245   0.016
 -0.368   0.054   0.000  -0.036  -0.002
 -0.003   0.000   0.000  -0.000  -0.000
  0.245  -0.036  -0.000   0.024   0.002
  0.016  -0.002  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1414: real time      0.1415
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0144: real time      0.0144
    STRESS:  cpu time      0.0876: real time      0.0876
    FORHAR:  cpu time      0.0122: real time      0.0122
    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      -2.66628    -2.73435    13.25381    -0.01065    -0.16125     1.04696
  Hartree     7.43869     7.42740    10.07799    -0.00173    -0.02618     0.16997
  E(xc)      -5.60944    -5.61042    -5.37820    -0.00016    -0.00236     0.01532
  Local     -13.88028   -13.82085   -27.78222     0.00924     0.13986    -0.90809
  n-local    -4.61306    -4.61062    -5.18322     0.00038     0.00582    -0.03781
  augment     0.23218     0.23235     0.20506     0.00002     0.00027    -0.00180
  Kinetic    19.05222    19.08317    11.81463     0.00488     0.07394    -0.48009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03622    -0.02356    -2.98241     0.00199     0.03011    -0.19554
  in kB      -0.05804    -0.03775    -4.77834     0.00318     0.04824    -0.31329
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.044      -0.037      -4.778       0.001       0.048      -0.314

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.116E+01 -.179E+00 0.176E+02   -.117E+01 0.180E+00 -.177E+02   0.226E+00 -.348E-01 0.342E+01   0.119E-04 -.179E-05 0.130E-04
   -.116E+01 0.179E+00 -.176E+02   0.117E+01 -.180E+00 0.177E+02   -.226E+00 0.348E-01 -.342E+01   -.119E-04 0.180E-05 -.129E-04
 -----------------------------------------------------------------------------------------------
   -.479E-08 -.617E-08 -.420E-07   0.000E+00 0.000E+00 0.000E+00   -.613E-09 -.201E-08 -.438E-08   0.530E-09 0.806E-08 0.383E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97035      5.00457      4.55100         0.217982     -0.033602      3.300735
      5.02965      4.99543      5.44900        -0.217982      0.033602     -3.300735
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434694 eV

  energy  without entropy=       -6.48434694  energy(sigma->0) =       -6.48434694
 d Force =-0.2111577E-06[-0.810E-04, 0.806E-04]  d Energy =-0.1261261E-05 0.105E-05
 d Force = 0.1353927E-05[ 0.434E-03,-0.432E-03]  d Ewald  = 0.1353962E-05-0.347E-10
 


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


    POTLOK:  cpu time      0.1390: 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  =        -6.484347  see above
  kinetic energy EKIN   =         0.005037
  kin. lattice  EKIN_LAT=         0.000000  (temperature   58.45 K)
  nose potential ES     =        -0.033454
  nose kinetic   EPS    =         0.029821
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482944 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      0.0851: real time      0.0851
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.4801: real time      1.4822


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




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


    POTLOK:  cpu time      0.0689: real time      0.0690
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1064: real time      0.1064
    MIXING:  cpu time      0.0962: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3472: real time      0.3474

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3634305E-05  (-0.6029651E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355553 magnetization 

 Broyden mixing:
  rms(total) = 0.64493E-03    rms(broyden)= 0.64199E-03
  rms(prec ) = 0.80154E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318211
  -Hartree energ DENC   =       -24.94411762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597906
  PAW double counting   =        15.50209630      -15.53792429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724433
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434233 eV

  energy without entropy =       -6.48434233  energy(sigma->0) =       -6.48434233


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




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


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1056: real time      0.1057
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3289: real time      0.3290

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2187351E-05  (-0.1475297E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.44893E-03    rms(broyden)= 0.44855E-03
  rms(prec ) = 0.56358E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8135
  2.8135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318211
  -Hartree energ DENC   =       -24.94385410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593886
  PAW double counting   =        15.50195057      -15.53777745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31747093
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434452 eV

  energy without entropy =       -6.48434452  energy(sigma->0) =       -6.48434452


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




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


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1616528E-05  (-0.9953565E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.43521E-04    rms(broyden)= 0.43220E-04
  rms(prec ) = 0.86047E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8902
  0.9836  2.7968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318211
  -Hartree energ DENC   =       -24.94412814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597865
  PAW double counting   =        15.50284115      -15.53866921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723712
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434613 eV

  energy without entropy =       -6.48434613  energy(sigma->0) =       -6.48434613


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




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


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0277: real time      0.0277
       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) :-0.9452747E-06  (-0.9316139E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318211
  -Hartree energ DENC   =       -24.94411760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597659
  PAW double counting   =        15.50273943      -15.53856743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724660
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434708 eV

  energy without entropy =       -6.48434708  energy(sigma->0) =       -6.48434708


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4108     alpha+bet : -0.0552

 val. band max:       -9.6586233024   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043808556   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542424468
 Fermi energy:        -9.5845493984

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1768      0.00000
      4       0.8901      0.00000
      5       0.8929      0.00000
      6       1.3260      0.00000
      7       1.3629      0.00000
      8       1.3981      0.00000
      9       1.7348      0.00000
     10       2.2458      0.00000
     11       2.2526      0.00000
     12       2.6448      0.00000
     13       2.6687      0.00000
     14       2.7336      0.00000
     15       2.8188      0.00000
     16       2.8609      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.001
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.001
 -0.000  -0.001  -0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.003   0.245   0.018
 -0.368   0.054   0.000  -0.036  -0.003
 -0.003   0.000   0.000  -0.000  -0.000
  0.245  -0.036  -0.000   0.024   0.002
  0.018  -0.003  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1416: real time      0.1416
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0144: real time      0.0144
    STRESS:  cpu time      0.0879: real time      0.0879
    FORHAR:  cpu time      0.0122: real time      0.0122
    MIXING:  cpu time      0.0985: real time      0.0985
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.64830    -2.73392    13.23541    -0.01339    -0.18073     1.17354
  Hartree     7.44167     7.42747    10.07494    -0.00217    -0.02934     0.19051
  E(xc)      -5.60918    -5.61042    -5.37846    -0.00020    -0.00264     0.01716
  Local     -13.89599   -13.82122   -27.76614     0.01162     0.15676    -1.01787
  n-local    -4.61370    -4.61063    -5.18256     0.00048     0.00653    -0.04238
  augment     0.23215     0.23235     0.20509     0.00002     0.00031    -0.00202
  Kinetic    19.04404    19.08298    11.82300     0.00614     0.08287    -0.53811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03956    -0.02364    -2.97899     0.00250     0.03375    -0.21916
  in kB      -0.06338    -0.03788    -4.77287     0.00400     0.05407    -0.35114
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.046      -0.037      -4.773       0.001       0.054      -0.352

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.130E+01 -.200E+00 0.175E+02   -.131E+01 0.202E+00 -.177E+02   0.254E+00 -.391E-01 0.342E+01   0.344E-05 -.519E-06 0.124E-04
   -.130E+01 0.200E+00 -.175E+02   0.131E+01 -.202E+00 0.177E+02   -.254E+00 0.391E-01 -.342E+01   -.344E-05 0.519E-06 -.124E-04
 -----------------------------------------------------------------------------------------------
   0.141E-08 -.133E-08 -.310E-08   0.000E+00 0.000E+00 0.000E+00   0.231E-09 -.344E-09 -.359E-09   -.578E-09 0.607E-09 0.284E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96675      5.00512      4.55126         0.244383     -0.037670      3.298841
      5.03325      4.99488      5.44874        -0.244383      0.037670     -3.298841
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434708 eV

  energy  without entropy=       -6.48434708  energy(sigma->0) =       -6.48434708
 d Force = 0.1193387E-06[-0.978E-04, 0.980E-04]  d Energy = 0.1386148E-06-0.193E-07
 d Force = 0.1671422E-05[ 0.528E-03,-0.525E-03]  d Ewald  = 0.1671473E-05-0.508E-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  =        -6.484347  see above
  kinetic energy EKIN   =         0.006163
  kin. lattice  EKIN_LAT=         0.000000  (temperature   71.51 K)
  nose potential ES     =        -0.038657
  nose kinetic   EPS    =         0.033909
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482932 eV

  maximum distance moved by ions :      0.41E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0852: real time      0.0853
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.8103: real time      1.8122


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




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


    POTLOK:  cpu time      0.0682: real time      0.0683
    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      0.1055: real time      0.1055
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3452: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2620587E-05  (-0.7419330E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355552 magnetization 

 Broyden mixing:
  rms(total) = 0.72103E-03    rms(broyden)= 0.71796E-03
  rms(prec ) = 0.87544E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318003
  -Hartree energ DENC   =       -24.94407871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597272
  PAW double counting   =        15.50246044      -15.53828817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727627
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434351 eV

  energy without entropy =       -6.48434351  energy(sigma->0) =       -6.48434351


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




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


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1026
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3245: real time      0.3247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2944470E-05  (-0.2005743E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.50746E-03    rms(broyden)= 0.50703E-03
  rms(prec ) = 0.62124E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8787
  2.8787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318003
  -Hartree energ DENC   =       -24.94390917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594551
  PAW double counting   =        15.50270298      -15.53852978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31742247
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434646 eV

  energy without entropy =       -6.48434646  energy(sigma->0) =       -6.48434646


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1059: real time      0.1060
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3291

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1273312E-05  (-0.1295238E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.53022E-04    rms(broyden)= 0.52689E-04
  rms(prec ) = 0.85311E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8840
  0.9918  2.7761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318003
  -Hartree energ DENC   =       -24.94414020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597985
  PAW double counting   =        15.50361146      -15.53943962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722569
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434773 eV

  energy without entropy =       -6.48434773  energy(sigma->0) =       -6.48434773


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




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


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0267: real time      0.0267
       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) :-0.7835695E-06  (-0.1039140E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85318003
  -Hartree energ DENC   =       -24.94411627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597586
  PAW double counting   =        15.50347244      -15.53930045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724656
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434851 eV

  energy without entropy =       -6.48434851  energy(sigma->0) =       -6.48434851


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4104     alpha+bet : -0.0552

 val. band max:       -9.6586232799   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044508648   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4541724151
 Fermi energy:        -9.5845428496

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2045      0.00000
      3      -0.1764      0.00000
      4       0.8901      0.00000
      5       0.8930      0.00000
      6       1.3257      0.00000
      7       1.3635      0.00000
      8       1.3991      0.00000
      9       1.7352      0.00000
     10       2.2471      0.00000
     11       2.2543      0.00000
     12       2.6474      0.00000
     13       2.6686      0.00000
     14       2.7313      0.00000
     15       2.8184      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
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.001
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.001
 -0.000  -0.001  -0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.003   0.245   0.020
 -0.368   0.054   0.000  -0.036  -0.003
 -0.003   0.000   0.000  -0.000  -0.000
  0.245  -0.036  -0.000   0.024   0.002
  0.020  -0.003  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0978: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.62596    -2.73339    13.21253    -0.01681    -0.20229     1.31363
  Hartree     7.44537     7.42756    10.07114    -0.00273    -0.03284     0.21324
  E(xc)      -5.60885    -5.61041    -5.37880    -0.00025    -0.00296     0.01922
  Local     -13.91550   -13.82168   -27.74616     0.01458     0.17546    -1.13937
  n-local    -4.61450    -4.61065    -5.18174     0.00061     0.00731    -0.04744
  augment     0.23212     0.23235     0.20513     0.00003     0.00034    -0.00226
  Kinetic    19.03388    19.08273    11.83340     0.00770     0.09276    -0.60232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04370    -0.02374    -2.97475     0.00313     0.03777    -0.24530
  in kB      -0.07002    -0.03804    -4.76608     0.00502     0.06052    -0.39301
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.049      -0.038      -4.766       0.002       0.061      -0.395

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+01 -.224E+00 0.175E+02   -.147E+01 0.226E+00 -.177E+02   0.284E+00 -.438E-01 0.342E+01   0.847E-05 -.126E-05 0.119E-04
   -.146E+01 0.224E+00 -.175E+02   0.147E+01 -.226E+00 0.177E+02   -.284E+00 0.438E-01 -.342E+01   -.847E-05 0.126E-05 -.119E-04
 -----------------------------------------------------------------------------------------------
   -.131E-08 -.257E-08 0.293E-07   0.000E+00 0.000E+00 0.000E+00   -.148E-08 -.550E-09 0.243E-08   0.279E-08 0.207E-08 -.223E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96275      5.00574      4.55158         0.273743     -0.042193      3.296475
      5.03725      4.99426      5.44842        -0.273743      0.042193     -3.296475
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434851 eV

  energy  without entropy=       -6.48434851  energy(sigma->0) =       -6.48434851
 d Force = 0.5673800E-06[-0.120E-03, 0.121E-03]  d Energy = 0.1435490E-05-0.868E-06
 d Force = 0.2072123E-05[ 0.650E-03,-0.646E-03]  d Ewald  = 0.2072203E-05-0.805E-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  =        -6.484349  see above
  kinetic energy EKIN   =         0.007636
  kin. lattice  EKIN_LAT=         0.000000  (temperature   88.62 K)
  nose potential ES     =        -0.044184
  nose kinetic   EPS    =         0.037978
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482918 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      0.0847: real time      0.0847
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.7926: real time      1.7947


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




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


    POTLOK:  cpu time      0.0682: real time      0.0690
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0271: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1067: real time      0.1067
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3473: real time      0.3481

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4682185E-05  (-0.9247368E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355550 magnetization 

 Broyden mixing:
  rms(total) = 0.81278E-03    rms(broyden)= 0.80926E-03
  rms(prec ) = 0.98624E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317745
  -Hartree energ DENC   =       -24.94408061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597381
  PAW double counting   =        15.50320811      -15.53903586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727239
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434305 eV

  energy without entropy =       -6.48434305  energy(sigma->0) =       -6.48434305


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




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


    POTLOK:  cpu time      0.0498: real time      0.0498
    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      0.1033: real time      0.1033
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3256: real time      0.3257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3476872E-05  (-0.2281180E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.56219E-03    rms(broyden)= 0.56174E-03
  rms(prec ) = 0.68936E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8414
  2.8414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317745
  -Hartree energ DENC   =       -24.94390316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594513
  PAW double counting   =        15.50353589      -15.53936260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31742567
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434653 eV

  energy without entropy =       -6.48434653  energy(sigma->0) =       -6.48434653


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1019
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3244: real time      0.3246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1419462E-05  (-0.1569330E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.55304E-04    rms(broyden)= 0.54942E-04
  rms(prec ) = 0.94192E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8842
  0.9977  2.7707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317745
  -Hartree energ DENC   =       -24.94412463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597777
  PAW double counting   =        15.50450112      -15.54032920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723688
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434794 eV

  energy without entropy =       -6.48434794  energy(sigma->0) =       -6.48434794


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    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
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8503324E-06  (-0.1251028E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317745
  -Hartree energ DENC   =       -24.94410895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597502
  PAW double counting   =        15.50436625      -15.54019423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725077
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434880 eV

  energy without entropy =       -6.48434880  energy(sigma->0) =       -6.48434880


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4104     alpha+bet : -0.0552

 val. band max:       -9.6586253833   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044504544   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4541749289
 Fermi energy:        -9.5845473215

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2045      0.00000
      3      -0.1764      0.00000
      4       0.8902      0.00000
      5       0.8937      0.00000
      6       1.3262      0.00000
      7       1.3630      0.00000
      8       1.3989      0.00000
      9       1.7341      0.00000
     10       2.2467      0.00000
     11       2.2547      0.00000
     12       2.6460      0.00000
     13       2.6691      0.00000
     14       2.7330      0.00000
     15       2.8184      0.00000
     16       2.8616      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.001
 -4.032  -6.860   0.000  -0.011  -0.001
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.001
 -0.001  -0.001  -0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.004   0.245   0.023
 -0.368   0.054   0.001  -0.036  -0.003
 -0.004   0.001   0.000  -0.000  -0.000
  0.245  -0.036  -0.000   0.024   0.002
  0.023  -0.003  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.59805    -2.73273    13.18396    -0.02107    -0.22628     1.46951
  Hartree     7.45000     7.42767    10.06641    -0.00342    -0.03673     0.23855
  E(xc)      -5.60845    -5.61040    -5.37921    -0.00031    -0.00331     0.02150
  Local     -13.93988   -13.82226   -27.72121     0.01827     0.19627    -1.27458
  n-local    -4.61550    -4.61067    -5.18072     0.00076     0.00817    -0.05307
  augment     0.23207     0.23235     0.20518     0.00003     0.00039    -0.00252
  Kinetic    19.02119    19.08244    11.84640     0.00966     0.10376    -0.67380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04887    -0.02386    -2.96945     0.00393     0.04225    -0.27441
  in kB      -0.07829    -0.03823    -4.75759     0.00629     0.06770    -0.43965
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -0.052      -0.038      -4.757       0.002       0.068      -0.442

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.163E+01 -.251E+00 0.175E+02   -.164E+01 0.253E+00 -.176E+02   0.318E+00 -.490E-01 0.342E+01   0.938E-05 -.143E-05 0.955E-05
   -.163E+01 0.251E+00 -.175E+02   0.164E+01 -.253E+00 0.176E+02   -.318E+00 0.490E-01 -.342E+01   -.938E-05 0.143E-05 -.961E-05
 -----------------------------------------------------------------------------------------------
   0.274E-08 0.371E-09 0.750E-07   0.000E+00 0.000E+00 0.000E+00   -.132E-08 0.830E-09 0.623E-08   0.233E-09 -.155E-08 -.576E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95829      5.00642      4.55198         0.306494     -0.047235      3.293521
      5.04171      4.99358      5.44802        -0.306494      0.047235     -3.293520
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48434880 eV

  energy  without entropy=       -6.48434880  energy(sigma->0) =       -6.48434880
 d Force = 0.7808831E-06[-0.150E-03, 0.151E-03]  d Energy = 0.2809125E-06 0.500E-06
 d Force = 0.2580366E-05[ 0.810E-03,-0.805E-03]  d Ewald  = 0.2580491E-05-0.125E-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  =        -6.484349  see above
  kinetic energy EKIN   =         0.009573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  111.09 K)
  nose potential ES     =        -0.050010
  nose kinetic   EPS    =         0.041889
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482897 eV

  maximum distance moved by ions :      0.51E-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      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.7888: real time      1.7912


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




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


    POTLOK:  cpu time      0.0676: real time      0.0677
    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      0.1041: real time      0.1042
    MIXING:  cpu time      0.0966: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3433: real time      0.3434

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6317515E-05  (-0.1165186E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355546 magnetization 

 Broyden mixing:
  rms(total) = 0.90747E-03    rms(broyden)= 0.90355E-03
  rms(prec ) = 0.11025E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317423
  -Hartree energ DENC   =       -24.94408913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597637
  PAW double counting   =        15.50409319      -15.53992098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726174
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434163 eV

  energy without entropy =       -6.48434163  energy(sigma->0) =       -6.48434163


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




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


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0479: real time      0.0480
     EDDAV:  cpu time      0.0267: real time      0.0267
       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      0.3256: real time      0.3258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4551503E-05  (-0.3012603E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.63322E-03    rms(broyden)= 0.63269E-03
  rms(prec ) = 0.77607E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8548
  2.8548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317423
  -Hartree energ DENC   =       -24.94385709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593861
  PAW double counting   =        15.50446563      -15.54029208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31746191
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434618 eV

  energy without entropy =       -6.48434618  energy(sigma->0) =       -6.48434618


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




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


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3263: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1850428E-05  (-0.1993048E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.62965E-04    rms(broyden)= 0.62547E-04
  rms(prec ) = 0.10596E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8839
  0.9942  2.7737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317423
  -Hartree energ DENC   =       -24.94413963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598070
  PAW double counting   =        15.50564527      -15.54147344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722159
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434803 eV

  energy without entropy =       -6.48434803  energy(sigma->0) =       -6.48434803


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1025: real time      0.1025
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3263: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1014274E-05  (-0.1586972E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.41667E-04    rms(broyden)= 0.41637E-04
  rms(prec ) = 0.79437E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2203
  1.0095  3.1486  2.5027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317423
  -Hartree energ DENC   =       -24.94411914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597712
  PAW double counting   =        15.50547468      -15.54130271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723964
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434904 eV

  energy without entropy =       -6.48434904  energy(sigma->0) =       -6.48434904


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




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


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3278: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2389103E-05  (-0.7171952E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.91013E-05    rms(broyden)= 0.90959E-05
  rms(prec ) = 0.23978E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1251
  3.5047  2.7086  1.0012  1.2859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317423
  -Hartree energ DENC   =       -24.94407672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596958
  PAW double counting   =        15.50512917      -15.54095695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727717
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435143 eV

  energy without entropy =       -6.48435143  energy(sigma->0) =       -6.48435143


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




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


    POTLOK:  cpu time      0.0509: real time      0.0509
    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      0.1020: real time      0.1020
    MIXING:  cpu time      0.0998: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time      0.3276: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1097177E-05  (-0.1575575E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.70617E-05    rms(broyden)= 0.70615E-05
  rms(prec ) = 0.13055E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4184
  4.5045  2.9945  2.5908  0.9880  1.0142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317423
  -Hartree energ DENC   =       -24.94407731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596903
  PAW double counting   =        15.50514676      -15.54097457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727709
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435253 eV

  energy without entropy =       -6.48435253  energy(sigma->0) =       -6.48435253


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




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


    POTLOK:  cpu time      0.0501: real time      0.0501
    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      0.1250: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7150642E-06  (-0.1229214E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317423
  -Hartree energ DENC   =       -24.94408349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596957
  PAW double counting   =        15.50523583      -15.54106372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727210
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435324 eV

  energy without entropy =       -6.48435324  energy(sigma->0) =       -6.48435324


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4100     alpha+bet : -0.0552

 val. band max:       -9.6586360491   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047019757   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4539340734
 Fermi energy:        -9.5845250891

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2047      0.00000
      3      -0.1765      0.00000
      4       0.8895      0.00000
      5       0.8910      0.00000
      6       1.3211      0.00000
      7       1.3649      0.00000
      8       1.4039      0.00000
      9       1.7380      0.00000
     10       2.2517      0.00000
     11       2.2584      0.00000
     12       2.6597      0.00000
     13       2.6654      0.00000
     14       2.7169      0.00000
     15       2.8151      0.00000
     16       2.8672      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.001
 -4.032  -6.860   0.000  -0.011  -0.001
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.001
 -0.001  -0.001  -0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.004   0.244   0.026
 -0.368   0.054   0.001  -0.036  -0.004
 -0.004   0.001   0.000  -0.000  -0.000
  0.244  -0.036  -0.000   0.024   0.002
  0.026  -0.004  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1346: real time      0.1346
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.1006: real time      0.1006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.56299    -2.73190    13.14807    -0.02642    -0.25310     1.64379
  Hartree     7.45581     7.42780    10.06046    -0.00429    -0.04108     0.26680
  E(xc)      -5.60793    -5.61038    -5.37973    -0.00039    -0.00371     0.02408
  Local     -13.97048   -13.82297   -27.68988     0.02291     0.21952    -1.42569
  n-local    -4.61676    -4.61070    -5.17943     0.00095     0.00914    -0.05936
  augment     0.23202     0.23234     0.20524     0.00004     0.00044    -0.00282
  Kinetic    19.00527    19.08206    11.86268     0.01211     0.11603    -0.75355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05532    -0.02400    -2.96284     0.00492     0.04724    -0.30676
  in kB      -0.08863    -0.03845    -4.74699     0.00788     0.07568    -0.49148
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -0.055      -0.038      -4.747       0.003       0.076      -0.495

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+01 -.281E+00 0.175E+02   -.184E+01 0.283E+00 -.176E+02   0.356E+00 -.549E-01 0.341E+01   -.236E-06 0.115E-07 0.405E-05
   -.183E+01 0.281E+00 -.175E+02   0.184E+01 -.283E+00 0.176E+02   -.356E+00 0.549E-01 -.341E+01   0.234E-06 -.107E-07 -.408E-05
 -----------------------------------------------------------------------------------------------
   0.274E-08 -.805E-09 0.245E-07   0.000E+00 0.000E+00 0.000E+00   0.275E-09 -.131E-09 0.221E-08   -.232E-08 0.818E-09 -.217E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95330      5.00719      4.55249         0.343227     -0.052884      3.289799
      5.04670      4.99281      5.44751        -0.343227      0.052884     -3.289799
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435324 eV

  energy  without entropy=       -6.48435324  energy(sigma->0) =       -6.48435324
 d Force = 0.1039461E-05[-0.189E-03, 0.191E-03]  d Energy = 0.4449702E-05-0.341E-05
 d Force = 0.3227402E-05[ 0.102E-02,-0.101E-02]  d Ewald  = 0.3227599E-05-0.197E-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  =        -6.484353  see above
  kinetic energy EKIN   =         0.012125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  140.70 K)
  nose potential ES     =        -0.056103
  nose kinetic   EPS    =         0.045458
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482874 eV

  maximum distance moved by ions :      0.57E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.7675: real time      2.7697


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




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


    POTLOK:  cpu time      0.0675: real time      0.0677
    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      0.1033: real time      0.1033
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3422: real time      0.3424

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1009575E-04  (-0.1482206E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355553 magnetization 

 Broyden mixing:
  rms(total) = 0.10280E-02    rms(broyden)= 0.10236E-02
  rms(prec ) = 0.12447E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317017
  -Hartree energ DENC   =       -24.94408616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597654
  PAW double counting   =        15.50518703      -15.54101484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726160
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434243 eV

  energy without entropy =       -6.48434243  energy(sigma->0) =       -6.48434243


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




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


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0977: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3249: real time      0.3250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6204383E-05  (-0.3601397E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.71344E-03    rms(broyden)= 0.71284E-03
  rms(prec ) = 0.87290E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8826
  2.8826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317017
  -Hartree energ DENC   =       -24.94395143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595561
  PAW double counting   =        15.50579029      -15.54161719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31738253
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434864 eV

  energy without entropy =       -6.48434864  energy(sigma->0) =       -6.48434864


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1242988E-05  (-0.2784692E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.76373E-04    rms(broyden)= 0.75931E-04
  rms(prec ) = 0.11626E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8853
  0.9993  2.7713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317017
  -Hartree energ DENC   =       -24.94410580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597484
  PAW double counting   =        15.50678911      -15.54261714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724749
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434988 eV

  energy without entropy =       -6.48434988  energy(sigma->0) =       -6.48434988


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




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


    POTLOK:  cpu time      0.0507: real time      0.0507
    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      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9628720E-06  (-0.2471342E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85317017
  -Hartree energ DENC   =       -24.94409414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597285
  PAW double counting   =        15.50664698      -15.54247491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725823
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435084 eV

  energy without entropy =       -6.48435084  energy(sigma->0) =       -6.48435084


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4089     alpha+bet : -0.0552

 val. band max:       -9.6586291132   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045317699   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540973433
 Fermi energy:        -9.5845453748

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2045      0.00000
      3      -0.1751      0.00000
      4       0.8907      0.00000
      5       0.8952      0.00000
      6       1.3279      0.00000
      7       1.3637      0.00000
      8       1.4008      0.00000
      9       1.7351      0.00000
     10       2.2486      0.00000
     11       2.2571      0.00000
     12       2.6469      0.00000
     13       2.6705      0.00000
     14       2.7342      0.00000
     15       2.8202      0.00000
     16       2.8626      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.001
 -4.032  -6.860   0.000  -0.011  -0.001
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.001
 -0.001  -0.001  -0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.004   0.244   0.029
 -0.368   0.054   0.001  -0.036  -0.004
 -0.004   0.001   0.000  -0.000  -0.000
  0.244  -0.036  -0.000   0.024   0.003
  0.029  -0.004  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1347: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0848: real time      0.0848
    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      -2.51876    -2.73086    13.10278    -0.03317    -0.28319     1.83937
  Hartree     7.46316     7.42798    10.05295    -0.00539    -0.04597     0.29859
  E(xc)      -5.60729    -5.61037    -5.38038    -0.00048    -0.00414     0.02691
  Local     -14.00912   -13.82389   -27.65033     0.02877     0.24563    -1.59537
  n-local    -4.61835    -4.61074    -5.17781     0.00119     0.01023    -0.06642
  augment     0.23197     0.23234     0.20533     0.00005     0.00049    -0.00315
  Kinetic    18.98513    19.08159    11.88332     0.01521     0.12985    -0.84338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06352    -0.02419    -2.95440     0.00618     0.05289    -0.34346
  in kB      -0.10177    -0.03876    -4.73348     0.00990     0.08473    -0.55028
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -0.060      -0.038      -4.733       0.003       0.085      -0.555

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.205E+01 -.315E+00 0.175E+02   -.206E+01 0.317E+00 -.176E+02   0.399E+00 -.615E-01 0.341E+01   0.149E-04 -.226E-05 0.471E-05
   -.205E+01 0.315E+00 -.175E+02   0.206E+01 -.317E+00 0.176E+02   -.399E+00 0.615E-01 -.341E+01   -.149E-04 0.226E-05 -.470E-05
 -----------------------------------------------------------------------------------------------
   -.266E-08 0.176E-08 -.960E-08   0.000E+00 0.000E+00 0.000E+00   -.593E-09 0.558E-09 -.952E-09   0.213E-08 -.171E-08 0.830E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94766      5.00806      4.55313         0.384642     -0.059248      3.285098
      5.05234      4.99194      5.44687        -0.384642      0.059248     -3.285098
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435084 eV

  energy  without entropy=       -6.48435084  energy(sigma->0) =       -6.48435084
 d Force = 0.1167279E-05[-0.241E-03, 0.243E-03]  d Energy =-0.2400576E-05 0.357E-05
 d Force = 0.4052554E-05[ 0.130E-02,-0.129E-02]  d Ewald  = 0.4052868E-05-0.314E-09
 


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


    POTLOK:  cpu time      0.1374: 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  =        -6.484351  see above
  kinetic energy EKIN   =         0.015492
  kin. lattice  EKIN_LAT=         0.000000  (temperature  179.77 K)
  nose potential ES     =        -0.062422
  nose kinetic   EPS    =         0.048445
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482836 eV

  maximum distance moved by ions :      0.65E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.412 BETA=-1.444
    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      1.7829: real time      1.7850


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




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


    POTLOK:  cpu time      0.0682: real time      0.0682
    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      0.1027: real time      0.1027
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3422: real time      0.3423

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1562135E-04  (-0.2402941E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.44818E-04    rms(broyden)= 0.44798E-04
  rms(prec ) = 0.11790E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316507
  -Hartree energ DENC   =       -24.94412597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598888
  PAW double counting   =        15.50773776      -15.54356561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722081
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48433426 eV

  energy without entropy =       -6.48433426  energy(sigma->0) =       -6.48433426


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




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


    POTLOK:  cpu time      0.0500: real time      0.0501
    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3304: real time      0.3305

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5340326E-05  (-0.1156291E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.34678E-04    rms(broyden)= 0.34677E-04
  rms(prec ) = 0.95729E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9038
  1.9038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316507
  -Hartree energ DENC   =       -24.94407131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597749
  PAW double counting   =        15.50775829      -15.54358591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726966
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48433960 eV

  energy without entropy =       -6.48433960  energy(sigma->0) =       -6.48433960


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




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


    POTLOK:  cpu time      0.0496: real time      0.0496
    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      0.1033: real time      0.1033
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3253: real time      0.3254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1208940E-04  (-0.4326285E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.11719E-04    rms(broyden)= 0.11719E-04
  rms(prec ) = 0.34195E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2489
  0.9450  3.5528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316507
  -Hartree energ DENC   =       -24.94415246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598263
  PAW double counting   =        15.50808223      -15.54391034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720525
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435169 eV

  energy without entropy =       -6.48435169  energy(sigma->0) =       -6.48435169


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




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


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1038: real time      0.1038
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3278: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2719289E-05  (-0.5818535E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.10865E-04    rms(broyden)= 0.10865E-04
  rms(prec ) = 0.19667E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9987
  5.2487  1.0161  2.7312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316507
  -Hartree energ DENC   =       -24.94414752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598026
  PAW double counting   =        15.50807717      -15.54390530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721052
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435441 eV

  energy without entropy =       -6.48435441  energy(sigma->0) =       -6.48435441


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.1079: real time      0.1079
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3317: real time      0.3318

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1242077E-05  (-0.2635591E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.27063E-05    rms(broyden)= 0.27063E-05
  rms(prec ) = 0.67812E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6993
  5.4672  2.9474  1.0540  1.3286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316507
  -Hartree energ DENC   =       -24.94405616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596575
  PAW double counting   =        15.50781602      -15.54364371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728904
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435565 eV

  energy without entropy =       -6.48435565  energy(sigma->0) =       -6.48435565


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    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) :-0.1851528E-06  (-0.2542215E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85316507
  -Hartree energ DENC   =       -24.94406875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596765
  PAW double counting   =        15.50787264      -15.54370047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727840
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435584 eV

  energy without entropy =       -6.48435584  energy(sigma->0) =       -6.48435584


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4098     alpha+bet : -0.0552

 val. band max:       -9.6586392006   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045513630   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540878375
 Fermi energy:        -9.5845125000

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2046      0.00000
      3      -0.1763      0.00000
      4       0.8895      0.00000
      5       0.8902      0.00000
      6       1.3180      0.00000
      7       1.3664      0.00000
      8       1.4065      0.00000
      9       1.7393      0.00000
     10       2.2531      0.00000
     11       2.2601      0.00000
     12       2.6634      0.00000
     13       2.6650      0.00000
     14       2.7131      0.00000
     15       2.8122      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
 -2.340  -4.032   0.000  -0.005  -0.001
 -4.032  -6.860   0.000  -0.011  -0.001
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.001
 -0.001  -0.001  -0.000   0.001  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.005   0.244   0.032
 -0.368   0.054   0.001  -0.036  -0.005
 -0.005   0.001   0.000  -0.000  -0.000
  0.244  -0.036  -0.000   0.024   0.003
  0.032  -0.005  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1363: real time      0.1364
    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      0.0844
    FORHAR:  cpu time      0.0116: real time      0.0116
    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      -2.46268    -2.72953    13.04538    -0.04173    -0.31705     2.05939
  Hartree     7.47244     7.42820    10.04344    -0.00677    -0.05146     0.33425
  E(xc)      -5.60647    -5.61034    -5.38122    -0.00061    -0.00464     0.03016
  Local     -14.05807   -13.82504   -27.60021     0.03619     0.27498    -1.78615
  n-local    -4.62035    -4.61078    -5.17575     0.00150     0.01145    -0.07437
  augment     0.23190     0.23233     0.20543     0.00007     0.00055    -0.00354
  Kinetic    18.95967    19.08099    11.90937     0.01913     0.14534    -0.94406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07383    -0.02443    -2.94382     0.00777     0.05917    -0.38432
  in kB      -0.11829    -0.03914    -4.71652     0.01246     0.09481    -0.61575
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.61 kB
  Total+kin.    -0.064      -0.038      -4.716       0.004       0.096      -0.623

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.230E+01 -.353E+00 0.174E+02   -.231E+01 0.356E+00 -.176E+02   0.448E+00 -.689E-01 0.340E+01   -.365E-06 0.212E-07 0.251E-06
   -.230E+01 0.353E+00 -.174E+02   0.231E+01 -.356E+00 0.176E+02   -.448E+00 0.689E-01 -.340E+01   0.366E-06 -.214E-07 -.251E-06
 -----------------------------------------------------------------------------------------------
   -.333E-09 0.590E-10 0.153E-08   0.000E+00 0.000E+00 0.000E+00   -.193E-09 0.440E-10 -.963E-11   0.762E-09 -.171E-09 -.485E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94130      5.00904      4.55394         0.431442     -0.066443      3.279128
      5.05870      4.99096      5.44606        -0.431442      0.066443     -3.279128
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435584 eV

  energy  without entropy=       -6.48435584  energy(sigma->0) =       -6.48435584
 d Force = 0.1250756E-05[-0.309E-03, 0.311E-03]  d Energy = 0.4992017E-05-0.374E-05
 d Force = 0.5103834E-05[ 0.167E-02,-0.166E-02]  d Ewald  = 0.5104340E-05-0.506E-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  =        -6.484356  see above
  kinetic energy EKIN   =         0.019922
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.19 K)
  nose potential ES     =        -0.068910
  nose kinetic   EPS    =         0.050547
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482796 eV

  maximum distance moved by ions :      0.74E-03

      MLFF:  cpu time      0.0003: real time      0.0019
 Prediction of Wavefunctions ALPHA= 2.423 BETA=-1.458
    WAVPRE:  cpu time      0.0866: real time      0.0866
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0099: real time      0.0100
     LOOP+:  cpu time      2.4535: real time      2.4568


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




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


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0479: real time      0.0479
     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      0.1084
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3479: real time      0.3480

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1456141E-04  (-0.1820182E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.38500E-04    rms(broyden)= 0.38438E-04
  rms(prec ) = 0.99512E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315863
  -Hartree energ DENC   =       -24.94407103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597823
  PAW double counting   =        15.50983678      -15.54566506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434109 eV

  energy without entropy =       -6.48434109  energy(sigma->0) =       -6.48434109


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3298: real time      0.3299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3881979E-05  (-0.1066763E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.28734E-04    rms(broyden)= 0.28730E-04
  rms(prec ) = 0.80595E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2753
  2.2753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315863
  -Hartree energ DENC   =       -24.94411900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598312
  PAW double counting   =        15.50978068      -15.54560900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722584
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434497 eV

  energy without entropy =       -6.48434497  energy(sigma->0) =       -6.48434497


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1085: real time      0.1085
    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) :-0.9478499E-05  (-0.3034031E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.96211E-05    rms(broyden)= 0.96207E-05
  rms(prec ) = 0.26648E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2992
  1.0479  3.5506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315863
  -Hartree energ DENC   =       -24.94409392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597333
  PAW double counting   =        15.50944148      -15.54526925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725115
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435445 eV

  energy without entropy =       -6.48435445  energy(sigma->0) =       -6.48435445


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1049: real time      0.1049
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1914670E-05  (-0.3243155E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.77184E-05    rms(broyden)= 0.77183E-05
  rms(prec ) = 0.14054E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0107
  5.3561  0.9772  2.6987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315863
  -Hartree energ DENC   =       -24.94408955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597139
  PAW double counting   =        15.50943251      -15.54526025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725553
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435636 eV

  energy without entropy =       -6.48435636  energy(sigma->0) =       -6.48435636


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    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      0.1261: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7887906E-06  (-0.1419679E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315863
  -Hartree energ DENC   =       -24.94408384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597012
  PAW double counting   =        15.50957494      -15.54540287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726058
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435715 eV

  energy without entropy =       -6.48435715  energy(sigma->0) =       -6.48435715


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4100     alpha+bet : -0.0552

 val. band max:       -9.6586302875   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2049024667   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537278208
 Fermi energy:        -9.5845931165

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2049      0.00000
      3      -0.1771      0.00000
      4       0.8891      0.00000
      5       0.8893      0.00000
      6       1.3288      0.00000
      7       1.3636      0.00000
      8       1.3979      0.00000
      9       1.7537      0.00000
     10       2.2362      0.00000
     11       2.2512      0.00000
     12       2.6647      0.00000
     13       2.6671      0.00000
     14       2.7082      0.00000
     15       2.8281      0.00000
     16       2.8547      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.001
 -4.032  -6.860   0.000  -0.011  -0.002
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.002
 -0.001  -0.002  -0.000   0.002  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.006   0.243   0.036
 -0.368   0.054   0.001  -0.036  -0.005
 -0.006   0.001   0.000  -0.001  -0.000
  0.243  -0.036  -0.001   0.023   0.003
  0.036  -0.005  -0.000   0.003   0.001


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


    CHARGE:  cpu time      0.1415: real time      0.1416
    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      0.0984: real time      0.0985
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.39138    -2.72784    12.97238    -0.05261    -0.35516     2.30713
  Hartree     7.48426     7.42848    10.03134    -0.00854    -0.05764     0.37446
  E(xc)      -5.60543    -5.61032    -5.38228    -0.00077    -0.00520     0.03379
  Local     -14.12034   -13.82651   -27.53646     0.04563     0.30804    -2.00102
  n-local    -4.62291    -4.61084    -5.17314     0.00190     0.01283    -0.08332
  augment     0.23178     0.23233     0.20556     0.00009     0.00062    -0.00397
  Kinetic    18.92725    19.08022    11.94255     0.02411     0.16281    -1.05764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08703    -0.02475    -2.93031     0.00981     0.06629    -0.43057
  in kB      -0.13944    -0.03965    -4.69487     0.01572     0.10621    -0.68984
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.60 kB
  Total+kin.    -0.070      -0.038      -4.693       0.005       0.108      -0.700

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.258E+01 -.397E+00 0.174E+02   -.260E+01 0.400E+00 -.175E+02   0.503E+00 -.774E-01 0.339E+01   -.192E-06 0.747E-07 0.636E-06
   -.258E+01 0.397E+00 -.174E+02   0.260E+01 -.400E+00 0.175E+02   -.503E+00 0.774E-01 -.339E+01   0.197E-06 -.746E-07 -.583E-06
 -----------------------------------------------------------------------------------------------
   -.822E-08 0.178E-08 -.588E-07   0.000E+00 0.000E+00 0.000E+00   -.556E-09 0.248E-09 -.437E-08   0.495E-08 0.901E-10 0.527E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93408      5.01015      4.55497         0.484481     -0.074601      3.271529
      5.06592      4.98985      5.44503        -0.484481      0.074601     -3.271529
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435715 eV

  energy  without entropy=       -6.48435715  energy(sigma->0) =       -6.48435715
 d Force = 0.1424377E-05[-0.398E-03, 0.401E-03]  d Energy = 0.1317379E-05 0.107E-06
 d Force = 0.6437237E-05[ 0.215E-02,-0.213E-02]  d Ewald  = 0.6438059E-05-0.822E-09
 


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


    POTLOK:  cpu time      0.1380: real time      0.1380


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484357  see above
  kinetic energy EKIN   =         0.025713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.38 K)
  nose potential ES     =        -0.075494
  nose kinetic   EPS    =         0.051393
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482745 eV

  maximum distance moved by ions :      0.84E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.428 BETA=-1.466
    WAVPRE:  cpu time      0.0874: real time      0.0874
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      2.1375: real time      2.1414


--------------------------------------- Ionic step       22  -------------------------------------------




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


    POTLOK:  cpu time      0.0694: real time      0.0695
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1089: real time      0.1089
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3541: real time      0.3542

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2066306E-05  (-0.3166867E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.15021E-04    rms(broyden)= 0.14966E-04
  rms(prec ) = 0.39323E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315052
  -Hartree energ DENC   =       -24.94402714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596473
  PAW double counting   =        15.51109630      -15.54692363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730150
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435430 eV

  energy without entropy =       -6.48435430  energy(sigma->0) =       -6.48435430


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1096: real time      0.1095
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3324: real time      0.3324

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1109215E-05  (-0.8048470E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.12751E-04    rms(broyden)= 0.12747E-04
  rms(prec ) = 0.32536E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9910
  0.9910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315052
  -Hartree energ DENC   =       -24.94401321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596176
  PAW double counting   =        15.51116372      -15.54699114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731348
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435541 eV

  energy without entropy =       -6.48435541  energy(sigma->0) =       -6.48435541


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0478: real time      0.0479
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1093: real time      0.1093
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3358: real time      0.3359

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2061971E-05  (-0.2577632E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.53561E-05    rms(broyden)= 0.53555E-05
  rms(prec ) = 0.16684E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1276
  0.8978  3.3573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315052
  -Hartree energ DENC   =       -24.94409029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597237
  PAW double counting   =        15.51141583      -15.54724381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724851
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435747 eV

  energy without entropy =       -6.48435747  energy(sigma->0) =       -6.48435747


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    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
    CHARGE:  cpu time      0.1052: real time      0.1053
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3291: real time      0.3292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1225733E-05  (-0.2114618E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.57091E-05    rms(broyden)= 0.57090E-05
  rms(prec ) = 0.76412E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8450
  5.0329  1.0161  2.4859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315052
  -Hartree energ DENC   =       -24.94413163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597805
  PAW double counting   =        15.51154616      -15.54737445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721377
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435870 eV

  energy without entropy =       -6.48435870  energy(sigma->0) =       -6.48435870


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1658731E-06  (-0.1652865E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315052
  -Hartree energ DENC   =       -24.94406011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596717
  PAW double counting   =        15.51133229      -15.54716009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435886 eV

  energy without entropy =       -6.48435886  energy(sigma->0) =       -6.48435886


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4088     alpha+bet : -0.0552

 val. band max:       -9.6586375357   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2050081123   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4536294233
 Fermi energy:        -9.5845613332

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2050      0.00000
      3      -0.1759      0.00000
      4       0.8894      0.00000
      5       0.8914      0.00000
      6       1.3280      0.00000
      7       1.3633      0.00000
      8       1.4033      0.00000
      9       1.7438      0.00000
     10       2.2537      0.00000
     11       2.2541      0.00000
     12       2.6616      0.00000
     13       2.6651      0.00000
     14       2.7147      0.00000
     15       2.8283      0.00000
     16       2.8613      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.001
 -4.032  -6.860   0.000  -0.011  -0.002
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.002
 -0.001  -0.002  -0.000   0.002  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.006   0.242   0.040
 -0.368   0.054   0.001  -0.035  -0.006
 -0.006   0.001   0.000  -0.001  -0.000
  0.242  -0.035  -0.001   0.023   0.004
  0.040  -0.006  -0.000   0.004   0.001


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


    CHARGE:  cpu time      0.1372: real time      0.1372
    FORLOC:  cpu time      0.0118: real time      0.0118
    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      -2.30055    -2.72569    12.87940    -0.06647    -0.39801     2.58570
  Hartree     7.49931     7.42883    10.01592    -0.01079    -0.06460     0.41967
  E(xc)      -5.60411    -5.61029    -5.38363    -0.00097    -0.00583     0.03787
  Local     -14.19965   -13.82839   -27.45526     0.05765     0.34521    -2.24263
  n-local    -4.62616    -4.61091    -5.16980     0.00239     0.01438    -0.09338
  augment     0.23159     0.23232     0.20573     0.00012     0.00069    -0.00445
  Kinetic    18.88596    19.07924    11.98482     0.03047     0.18246    -1.18534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10387    -0.02514    -2.91309     0.01240     0.07428    -0.48255
  in kB      -0.16642    -0.04028    -4.66728     0.01987     0.11902    -0.77313
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.59 kB
  Total+kin.    -0.078      -0.038      -4.665       0.006       0.121      -0.787

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.290E+01 -.446E+00 0.174E+02   -.292E+01 0.449E+00 -.175E+02   0.565E+00 -.870E-01 0.338E+01   -.183E-06 0.273E-07 -.291E-05
   -.290E+01 0.446E+00 -.174E+02   0.292E+01 -.449E+00 0.175E+02   -.565E+00 0.870E-01 -.338E+01   0.179E-06 -.271E-07 0.289E-05
 -----------------------------------------------------------------------------------------------
   0.730E-08 -.173E-08 0.191E-07   0.000E+00 0.000E+00 0.000E+00   0.186E-08 -.576E-09 0.194E-08   -.402E-08 0.245E-09 -.188E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92590      5.01141      4.55629         0.544615     -0.083861      3.261834
      5.07410      4.98859      5.44371        -0.544615      0.083861     -3.261834
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435886 eV

  energy  without entropy=       -6.48435886  energy(sigma->0) =       -6.48435886
 d Force = 0.1491079E-05[-0.515E-03, 0.518E-03]  d Energy = 0.1707695E-05-0.217E-06
 d Force = 0.8112542E-05[ 0.277E-02,-0.276E-02]  d Ewald  = 0.8113883E-05-0.134E-08
 


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


    POTLOK:  cpu time      0.1394: real time      0.1394


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484359  see above
  kinetic energy EKIN   =         0.033183
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.06 K)
  nose potential ES     =        -0.082078
  nose kinetic   EPS    =         0.050563
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482691 eV

  maximum distance moved by ions :      0.95E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.425 BETA=-1.466
    WAVPRE:  cpu time      0.0866: real time      0.0867
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0100: real time      0.0101
     LOOP+:  cpu time      2.1528: real time      2.1548


--------------------------------------- Ionic step       23  -------------------------------------------




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


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1100: real time      0.1100
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3547: real time      0.3548

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9658705E-06  (-0.4090324E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.54172E-05    rms(broyden)= 0.49318E-05
  rms(prec ) = 0.12011E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314033
  -Hartree energ DENC   =       -24.94406900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596957
  PAW double counting   =        15.51328655      -15.54911447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725907
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435966 eV

  energy without entropy =       -6.48435966  energy(sigma->0) =       -6.48435966


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    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      0.1263: real time      0.1264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1572332E-06  (-0.3258780E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314033
  -Hartree energ DENC   =       -24.94407747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597068
  PAW double counting   =        15.51328390      -15.54911186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725183
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435982 eV

  energy without entropy =       -6.48435982  energy(sigma->0) =       -6.48435982


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4126     alpha+bet : -0.0552

 val. band max:       -9.6586259127   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2042861070   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4543398057
 Fermi energy:        -9.5845191023

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2043      0.00000
      3      -0.1785      0.00000
      4       0.8889      0.00000
      5       0.8893      0.00000
      6       1.3149      0.00000
      7       1.3635      0.00000
      8       1.4031      0.00000
      9       1.7342      0.00000
     10       2.2490      0.00000
     11       2.2579      0.00000
     12       2.6632      0.00000
     13       2.6642      0.00000
     14       2.7110      0.00000
     15       2.8059      0.00000
     16       2.8665      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.001
 -4.032  -6.860   0.000  -0.011  -0.002
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.002
 -0.001  -0.002  -0.000   0.002  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.007   0.241   0.046
 -0.368   0.054   0.001  -0.035  -0.007
 -0.007   0.001   0.000  -0.001  -0.000
  0.241  -0.035  -0.001   0.023   0.004
  0.046  -0.007  -0.000   0.004   0.001


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


    CHARGE:  cpu time      0.1376: real time      0.1377
    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      0.0967: 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      -2.18497    -2.72296    12.76107    -0.08411    -0.44600     2.89764
  Hartree     7.51848     7.42929     9.99630    -0.01365    -0.07239     0.47030
  E(xc)      -5.60244    -5.61025    -5.38535    -0.00123    -0.00653     0.04244
  Local     -14.30058   -13.83077   -27.35194     0.07295     0.38682    -2.51317
  n-local    -4.63030    -4.61100    -5.16556     0.00303     0.01611    -0.10465
  augment     0.23137     0.23231     0.20593     0.00015     0.00076    -0.00498
  Kinetic    18.83340    19.07800    12.03862     0.03855     0.20445    -1.32833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12529    -0.02564    -2.89118     0.01568     0.08323    -0.54075
  in kB      -0.20074    -0.04108    -4.63218     0.02513     0.13335    -0.86638
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.58 kB
  Total+kin.    -0.087      -0.038      -4.628       0.008       0.137      -0.887

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.326E+01 -.502E+00 0.173E+02   -.328E+01 0.505E+00 -.174E+02   0.636E+00 -.979E-01 0.337E+01   0.595E-09 -.145E-06 0.692E-05
   -.326E+01 0.502E+00 -.173E+02   0.328E+01 -.505E+00 0.174E+02   -.636E+00 0.979E-01 -.337E+01   -.542E-08 0.147E-06 -.682E-05
 -----------------------------------------------------------------------------------------------
   0.103E-07 0.434E-08 -.111E-06   0.000E+00 0.000E+00 0.000E+00   0.124E-07 0.198E-08 -.484E-08   -.482E-08 0.205E-08 0.963E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91665      5.01283      4.55797         0.612645     -0.094341      3.249462
      5.08335      4.98717      5.44203        -0.612645      0.094341     -3.249462
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435982 eV

  energy  without entropy=       -6.48435982  energy(sigma->0) =       -6.48435982
 d Force = 0.1660915E-05[-0.664E-03, 0.667E-03]  d Energy = 0.9572306E-06 0.704E-06
 d Force = 0.1018343E-04[ 0.358E-02,-0.356E-02]  d Ewald  = 0.1018560E-04-0.216E-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  =        -6.484360  see above
  kinetic energy EKIN   =         0.042611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  494.48 K)
  nose potential ES     =        -0.088540
  nose kinetic   EPS    =         0.047645
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482644 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      0.0843: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1465: real time      1.1483


--------------------------------------- Ionic step       24  -------------------------------------------




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


    POTLOK:  cpu time      0.0680: real time      0.0681
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3436: real time      0.3436

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6840216E-06  (-0.6200338E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.12478E-04    rms(broyden)= 0.11934E-04
  rms(prec ) = 0.28618E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312765
  -Hartree energ DENC   =       -24.94410653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597703
  PAW double counting   =        15.51520642      -15.55103470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721664
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436035 eV

  energy without entropy =       -6.48436035  energy(sigma->0) =       -6.48436035


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1336: real time      0.1337

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4131439E-06  (-0.4859032E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312765
  -Hartree energ DENC   =       -24.94410848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597688
  PAW double counting   =        15.51517853      -15.55100674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721503
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436076 eV

  energy without entropy =       -6.48436076  energy(sigma->0) =       -6.48436076


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4166     alpha+bet : -0.0552

 val. band max:       -9.6586075128   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2035998775   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4550076354
 Fermi energy:        -9.5845287291

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2036      0.00000
      3      -0.1817      0.00000
      4       0.8867      0.00000
      5       0.8878      0.00000
      6       1.3103      0.00000
      7       1.3593      0.00000
      8       1.3988      0.00000
      9       1.7296      0.00000
     10       2.2426      0.00000
     11       2.2539      0.00000
     12       2.6626      0.00000
     13       2.6647      0.00000
     14       2.7070      0.00000
     15       2.7977      0.00000
     16       2.8618      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.001
 -4.032  -6.860   0.000  -0.011  -0.002
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.011  -0.000  -0.333   0.002
 -0.001  -0.002  -0.000   0.002  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.008   0.240   0.051
 -0.368   0.054   0.001  -0.035  -0.007
 -0.008   0.001   0.000  -0.001  -0.000
  0.240  -0.035  -0.001   0.023   0.005
  0.051  -0.007  -0.000   0.005   0.001


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


    CHARGE:  cpu time      0.1383: real time      0.1383
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    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      -2.03852    -2.71950    12.61114    -0.10646    -0.49931     3.24425
  Hartree     7.54276     7.42986     9.97144    -0.01728    -0.08104     0.52655
  E(xc)      -5.60032    -5.61021    -5.38753    -0.00156    -0.00731     0.04751
  Local     -14.42846   -13.83379   -27.22100     0.09233     0.43306    -2.81379
  n-local    -4.63554    -4.61112    -5.16019     0.00384     0.01804    -0.11716
  augment     0.23112     0.23230     0.20619     0.00018     0.00085    -0.00558
  Kinetic    18.76681    19.07642    12.10678     0.04879     0.22889    -1.48721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15242    -0.02629    -2.86342     0.01984     0.09318    -0.60542
  in kB      -0.24421    -0.04212    -4.58771     0.03180     0.14929    -0.97000
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -1.57 kB
  Total+kin.    -0.100      -0.039      -4.582       0.010       0.154      -1.000

 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
 -----------------------------------------------------------------------------------------------
   0.367E+01 -.565E+00 0.172E+02   -.369E+01 0.568E+00 -.173E+02   0.715E+00 -.110E+00 0.335E+01   0.152E-05 -.557E-06 0.227E-04
   -.367E+01 0.565E+00 -.172E+02   0.369E+01 -.568E+00 0.173E+02   -.715E+00 0.110E+00 -.335E+01   -.152E-05 0.543E-06 -.228E-04
 -----------------------------------------------------------------------------------------------
   0.683E-07 0.224E-09 0.546E-07   0.000E+00 0.000E+00 0.000E+00   0.188E-07 -.251E-08 0.993E-08   -.309E-09 -.141E-07 -.882E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90622      5.01443      4.56012         0.689225     -0.106133      3.233700
      5.09378      4.98557      5.43988        -0.689225      0.106133     -3.233700
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436076 eV

  energy  without entropy=       -6.48436076  energy(sigma->0) =       -6.48436076
 d Force = 0.2537984E-05[-0.848E-03, 0.854E-03]  d Energy = 0.9399323E-06 0.160E-05
 d Force = 0.1267854E-04[ 0.458E-02,-0.455E-02]  d Ewald  = 0.1268199E-04-0.345E-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  =        -6.484361  see above
  kinetic energy EKIN   =         0.054120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  628.03 K)
  nose potential ES     =        -0.094723
  nose kinetic   EPS    =         0.042341
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482623 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.388 BETA=-1.432
    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      0.0096
     LOOP+:  cpu time      1.1461: real time      1.1476


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    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      0.1043: real time      0.1043
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3481: real time      0.3482

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4171910E-05  (-0.8884240E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.92289E-05    rms(broyden)= 0.77364E-05
  rms(prec ) = 0.24383E-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  =         7.85311206
  -Hartree energ DENC   =       -24.94402510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596545
  PAW double counting   =        15.51655337      -15.55238104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727569
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436452 eV

  energy without entropy =       -6.48436452  energy(sigma->0) =       -6.48436452


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: 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      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3344773E-06  (-0.3547033E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311206
  -Hartree energ DENC   =       -24.94401308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596320
  PAW double counting   =        15.51656852      -15.55239620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728578
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436485 eV

  energy without entropy =       -6.48436485  energy(sigma->0) =       -6.48436485


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4157     alpha+bet : -0.0552

 val. band max:       -9.6586428876   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2040279445   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4546149431
 Fermi energy:        -9.5845567641

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2040      0.00000
      3      -0.1809      0.00000
      4       0.8881      0.00000
      5       0.8888      0.00000
      6       1.3129      0.00000
      7       1.3593      0.00000
      8       1.3993      0.00000
      9       1.7303      0.00000
     10       2.2436      0.00000
     11       2.2510      0.00000
     12       2.6628      0.00000
     13       2.6643      0.00000
     14       2.7094      0.00000
     15       2.8003      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
 -2.340  -4.032   0.000  -0.005  -0.001
 -4.032  -6.860   0.000  -0.010  -0.003
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.010  -0.000  -0.334   0.002
 -0.001  -0.003  -0.000   0.002  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.009   0.239   0.058
 -0.368   0.054   0.001  -0.035  -0.008
 -0.009   0.001   0.000  -0.001  -0.000
  0.239  -0.035  -0.001   0.023   0.005
  0.058  -0.008  -0.000   0.005   0.001


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


    CHARGE:  cpu time      0.1410: real time      0.1410
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      -1.85453    -2.71515    12.42278    -0.13453    -0.55782     3.62469
  Hartree     7.57327     7.43059     9.94022    -0.02184    -0.09054     0.58831
  E(xc)      -5.59763    -5.61013    -5.39025    -0.00197    -0.00817     0.05309
  Local     -14.58914   -13.83759   -27.05653     0.11668     0.48381    -3.14376
  n-local    -4.64213    -4.61127    -5.15345     0.00485     0.02015    -0.13091
  augment     0.23081     0.23229     0.20652     0.00023     0.00096    -0.00624
  Kinetic    18.68318    19.07446    12.19243     0.06166     0.25572    -1.66163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18643    -0.02706    -2.82853     0.02508     0.10410    -0.67644
  in kB      -0.29870    -0.04335    -4.53181     0.04018     0.16679    -1.08378
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.56 kB
  Total+kin.    -0.119      -0.039      -4.522       0.012       0.173      -1.126

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.412E+01 -.635E+00 0.171E+02   -.415E+01 0.639E+00 -.172E+02   0.804E+00 -.124E+00 0.333E+01   -.369E-05 0.329E-06 -.463E-05
   -.412E+01 0.635E+00 -.171E+02   0.415E+01 -.639E+00 0.172E+02   -.804E+00 0.124E+00 -.333E+01   0.369E-05 -.303E-06 0.468E-05
 -----------------------------------------------------------------------------------------------
   0.821E-07 -.167E-07 -.247E-08   0.000E+00 0.000E+00 0.000E+00   0.171E-07 -.897E-09 -.221E-07   -.159E-08 0.254E-07 0.472E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89458      5.01622      4.56282         0.774789     -0.119299      3.213775
      5.10542      4.98378      5.43718        -0.774789      0.119299     -3.213775
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436485 eV

  energy  without entropy=       -6.48436485  energy(sigma->0) =       -6.48436485
 d Force = 0.3984732E-05[-0.107E-02, 0.108E-02]  d Energy = 0.4093243E-05-0.109E-06
 d Force = 0.1557085E-04[ 0.577E-02,-0.574E-02]  d Ewald  = 0.1558599E-04-0.151E-07
 


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


    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  =        -6.484365  see above
  kinetic energy EKIN   =         0.067489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  783.17 K)
  nose potential ES     =        -0.100438
  nose kinetic   EPS    =         0.034660
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482655 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.351 BETA=-1.393
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1418: real time      1.1434


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1052: real time      0.1053
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5918993E-05  (-0.1263380E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.14904E-04    rms(broyden)= 0.13249E-04
  rms(prec ) = 0.16929E-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  =         7.85309332
  -Hartree energ DENC   =       -24.94401342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596335
  PAW double counting   =        15.51770166      -15.55352950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727226
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437044 eV

  energy without entropy =       -6.48437044  energy(sigma->0) =       -6.48437044


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0496
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1284: real time      0.1284

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2079658E-06  (-0.5134297E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309332
  -Hartree energ DENC   =       -24.94399363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596003
  PAW double counting   =        15.51766717      -15.55349491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728906
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437064 eV

  energy without entropy =       -6.48437064  energy(sigma->0) =       -6.48437064


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4115     alpha+bet : -0.0552

 val. band max:       -9.6586445290   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2050264492   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4536180798
 Fermi energy:        -9.5845562094

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2050      0.00000
      3      -0.1773      0.00000
      4       0.8896      0.00000
      5       0.8927      0.00000
      6       1.3213      0.00000
      7       1.3628      0.00000
      8       1.4005      0.00000
      9       1.7396      0.00000
     10       2.2463      0.00000
     11       2.2497      0.00000
     12       2.6606      0.00000
     13       2.6661      0.00000
     14       2.7158      0.00000
     15       2.8120      0.00000
     16       2.8633      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.001
 -4.032  -6.860   0.000  -0.010  -0.003
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.010  -0.000  -0.334   0.003
 -0.001  -0.003  -0.000   0.003  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.010   0.237   0.065
 -0.368   0.054   0.001  -0.035  -0.009
 -0.010   0.001   0.000  -0.001  -0.000
  0.237  -0.035  -0.001   0.022   0.006
  0.065  -0.009  -0.000   0.006   0.002


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0927: real time      0.0927
    FORHAR:  cpu time      0.0114: real time      0.0114
    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      -1.62658    -2.70976    12.18943    -0.16931    -0.62093     4.03501
  Hartree     7.61106     7.43148     9.90154    -0.02748    -0.10078     0.65490
  E(xc)      -5.59432    -5.61005    -5.39364    -0.00248    -0.00909     0.05909
  Local     -14.78818   -13.84229   -26.85277     0.14684     0.53855    -3.49964
  n-local    -4.65029    -4.61146    -5.14509     0.00610     0.02243    -0.14572
  augment     0.23046     0.23227     0.20692     0.00028     0.00106    -0.00694
  Kinetic    18.57956    19.07201    12.29850     0.07760     0.28464    -1.84973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22856    -0.02805    -2.78536     0.03156     0.11588    -0.75303
  in kB      -0.36619    -0.04494    -4.46263     0.05056     0.18566    -1.20649
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -1.54 kB
  Total+kin.    -0.147      -0.040      -4.447       0.017       0.195      -1.264

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.463E+01 -.712E+00 0.170E+02   -.466E+01 0.717E+00 -.171E+02   0.902E+00 -.139E+00 0.331E+01   -.448E-05 0.644E-06 -.135E-04
   -.463E+01 0.712E+00 -.170E+02   0.466E+01 -.717E+00 0.171E+02   -.902E+00 0.139E+00 -.331E+01   0.444E-05 -.631E-06 0.136E-04
 -----------------------------------------------------------------------------------------------
   -.447E-07 -.233E-07 -.162E-06   0.000E+00 0.000E+00 0.000E+00   -.336E-08 -.122E-07 -.776E-08   -.324E-07 0.127E-07 0.981E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88173      5.01820      4.56620         0.869234     -0.133815      3.188938
      5.11827      4.98180      5.43380        -0.869234      0.133815     -3.188938
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437064 eV

  energy  without entropy=       -6.48437064  energy(sigma->0) =       -6.48437064
 d Force = 0.4968962E-05[-0.132E-02, 0.133E-02]  d Energy = 0.5792482E-05-0.824E-06
 d Force = 0.1873827E-04[ 0.712E-02,-0.709E-02]  d Ewald  = 0.1874625E-04-0.798E-08
 


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


    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  =        -6.484371  see above
  kinetic energy EKIN   =         0.081931
  kin. lattice  EKIN_LAT=         0.000000  (temperature  950.76 K)
  nose potential ES     =        -0.105465
  nose kinetic   EPS    =         0.025146
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482759 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.298 BETA=-1.339
    WAVPRE:  cpu time      0.0842: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1448: real time      1.1462


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    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      0.1049: real time      0.1049
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3490: real time      0.3491

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3502681E-05  (-0.1768123E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.31103E-04    rms(broyden)= 0.29794E-04
  rms(prec ) = 0.38995E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307138
  -Hartree energ DENC   =       -24.94398421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595989
  PAW double counting   =        15.51797474      -15.55380257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727958
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437394 eV

  energy without entropy =       -6.48437394  energy(sigma->0) =       -6.48437394


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3393704E-06  (-0.6337455E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85307138
  -Hartree energ DENC   =       -24.94404318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596853
  PAW double counting   =        15.51801816      -15.55384621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722939
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437428 eV

  energy without entropy =       -6.48437428  energy(sigma->0) =       -6.48437428


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4139     alpha+bet : -0.0552

 val. band max:       -9.6586146937   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064971778   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521175158
 Fermi energy:        -9.5846283724

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2065      0.00000
      3      -0.1806      0.00000
      4       0.8884      0.00000
      5       0.8967      0.00000
      6       1.3302      0.00000
      7       1.3544      0.00000
      8       1.3911      0.00000
      9       1.7439      0.00000
     10       2.2261      0.00000
     11       2.2444      0.00000
     12       2.6539      0.00000
     13       2.6664      0.00000
     14       2.7197      0.00000
     15       2.8210      0.00000
     16       2.8461      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.002
 -4.032  -6.860   0.000  -0.010  -0.003
  0.000   0.000  -0.344  -0.000  -0.000
 -0.005  -0.010  -0.000  -0.334   0.003
 -0.002  -0.003  -0.000   0.003  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.011   0.235   0.072
 -0.368   0.054   0.002  -0.034  -0.011
 -0.011   0.002   0.000  -0.001  -0.000
  0.235  -0.034  -0.001   0.022   0.007
  0.072  -0.011  -0.000   0.007   0.002


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


    CHARGE:  cpu time      0.1375: real time      0.1376
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0845: real time      0.0845
    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      -1.34984    -2.70321    11.90613    -0.21153    -0.68740     4.46727
  Hartree     7.65692     7.43256     9.85458    -0.03434    -0.11157     0.72506
  E(xc)      -5.59031    -5.60996    -5.39776    -0.00310    -0.01007     0.06542
  Local     -15.02982   -13.84799   -26.60538     0.18346     0.59620    -3.87454
  n-local    -4.66019    -4.61168    -5.13493     0.00763     0.02483    -0.16133
  augment     0.22998     0.23225     0.20740     0.00037     0.00118    -0.00768
  Kinetic    18.45377    19.06903    12.42725     0.09695     0.31511    -2.04788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27975    -0.02926    -2.73297     0.03944     0.12828    -0.83369
  in kB      -0.44822    -0.04688    -4.37870     0.06320     0.20553    -1.33572
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -1.53 kB
  Total+kin.    -0.190      -0.041      -4.356       0.024       0.217      -1.412

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.517E+01 -.796E+00 0.168E+02   -.521E+01 0.801E+00 -.169E+02   0.101E+01 -.155E+00 0.328E+01   -.106E-06 0.370E-06 -.938E-05
   -.517E+01 0.796E+00 -.168E+02   0.521E+01 -.801E+00 0.169E+02   -.101E+01 0.155E+00 -.328E+01   0.109E-06 -.334E-06 0.867E-05
 -----------------------------------------------------------------------------------------------
   0.154E-06 -.927E-08 0.697E-06   0.000E+00 0.000E+00 0.000E+00   0.770E-07 -.816E-09 0.789E-07   0.254E-08 0.361E-07 -.706E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86780      5.02034      4.57034         0.971671     -0.149573      3.158502
      5.13220      4.97966      5.42966        -0.971670      0.149573     -3.158502
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437428 eV

  energy  without entropy=       -6.48437428  energy(sigma->0) =       -6.48437428
 d Force = 0.4864253E-05[-0.158E-02, 0.159E-02]  d Energy = 0.3634085E-05 0.123E-05
 d Force = 0.2192992E-04[ 0.852E-02,-0.848E-02]  d Ewald  = 0.2194097E-04-0.111E-07
 


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


    POTLOK:  cpu time      0.1391: real time      0.1391


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484374  see above
  kinetic energy EKIN   =         0.095954
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1113.49 K)
  nose potential ES     =        -0.109567
  nose kinetic   EPS    =         0.015056
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482932 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.230 BETA=-1.268
    WAVPRE:  cpu time      0.0842: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1418: real time      1.1434


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    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      0.1054: real time      0.1055
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3499: real time      0.3501

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4380951E-06  (-0.2710152E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.23626E-04    rms(broyden)= 0.20742E-04
  rms(prec ) = 0.50399E-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  =         7.85304660
  -Hartree energ DENC   =       -24.94417448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599258
  PAW double counting   =        15.51727858      -15.55310724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709685
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437438 eV

  energy without entropy =       -6.48437438  energy(sigma->0) =       -6.48437438


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7095733E-06  (-0.3330451E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304660
  -Hartree energ DENC   =       -24.94406403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597506
  PAW double counting   =        15.51717821      -15.55300636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719101
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437509 eV

  energy without entropy =       -6.48437509  energy(sigma->0) =       -6.48437509


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4189     alpha+bet : -0.0552

 val. band max:       -9.6585955032   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068240984   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4517714048
 Fermi energy:        -9.5846250889

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2068      0.00000
      3      -0.1858      0.00000
      4       0.8864      0.00000
      5       0.8953      0.00000
      6       1.3210      0.00000
      7       1.3502      0.00000
      8       1.3880      0.00000
      9       1.7386      0.00000
     10       2.2195      0.00000
     11       2.2386      0.00000
     12       2.6528      0.00000
     13       2.6629      0.00000
     14       2.7150      0.00000
     15       2.8120      0.00000
     16       2.8434      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.002
 -4.032  -6.860   0.001  -0.010  -0.004
  0.000   0.001  -0.344  -0.001  -0.000
 -0.005  -0.010  -0.001  -0.334   0.003
 -0.002  -0.004  -0.000   0.003  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.012   0.232   0.080
 -0.368   0.054   0.002  -0.034  -0.012
 -0.012   0.002   0.000  -0.001  -0.000
  0.232  -0.034  -0.001   0.021   0.007
  0.080  -0.012  -0.000   0.007   0.003


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


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0839
    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      -1.02273    -2.69548    11.57126    -0.26143    -0.75538     4.90937
  Hartree     7.71114     7.43384     9.79905    -0.04244    -0.12260     0.79681
  E(xc)      -5.58556    -5.60986    -5.40263    -0.00383    -0.01106     0.07190
  Local     -15.31545   -13.85474   -26.31294     0.22674     0.65516    -4.25797
  n-local    -4.67189    -4.61194    -5.12293     0.00943     0.02729    -0.17730
  augment     0.22939     0.23224     0.20797     0.00045     0.00131    -0.00845
  Kinetic    18.30503    19.06547    12.57946     0.11982     0.34627    -2.25053
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.34034    -0.03072    -2.67102     0.04874     0.14098    -0.91618
  in kB      -0.54528    -0.04922    -4.27945     0.07810     0.22587    -1.46788
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -1.51 kB
  Total+kin.    -0.255      -0.042      -4.247       0.034       0.241      -1.565

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.575E+01 -.885E+00 0.166E+02   -.579E+01 0.891E+00 -.167E+02   0.112E+01 -.172E+00 0.324E+01   0.298E-05 0.243E-06 -.100E-04
   -.575E+01 0.885E+00 -.166E+02   0.579E+01 -.891E+00 0.167E+02   -.112E+01 0.172E+00 -.324E+01   -.272E-05 -.317E-06 0.104E-04
 -----------------------------------------------------------------------------------------------
   -.149E-06 0.302E-07 -.476E-06   0.000E+00 0.000E+00 0.000E+00   -.424E-07 -.425E-08 -.706E-07   0.256E-06 -.740E-07 0.368E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.85303      5.02261      4.57528         1.080293     -0.166305      3.122075
      5.14697      4.97739      5.42472        -1.080293      0.166305     -3.122076
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437509 eV

  energy  without entropy=       -6.48437509  energy(sigma->0) =       -6.48437509
 d Force = 0.3667619E-05[-0.182E-02, 0.183E-02]  d Energy = 0.8082980E-06 0.286E-05
 d Force = 0.2476370E-04[ 0.979E-02,-0.974E-02]  d Ewald  = 0.2477800E-04-0.143E-07
 


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


    POTLOK:  cpu time      0.1377: real time      0.1377


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484375  see above
  kinetic energy EKIN   =         0.107468
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1247.11 K)
  nose potential ES     =        -0.112513
  nose kinetic   EPS    =         0.006294
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483126 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.151 BETA=-1.186
    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      1.1382: real time      1.1397


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    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      0.1034
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3469: real time      0.3470

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2851184E-05  (-0.3813946E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355574 magnetization 

 Broyden mixing:
  rms(total) = 0.33587E-04    rms(broyden)= 0.30936E-04
  rms(prec ) = 0.61735E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301978
  -Hartree energ DENC   =       -24.94399120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596678
  PAW double counting   =        15.51552858      -15.55135625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723134
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437723 eV

  energy without entropy =       -6.48437723  energy(sigma->0) =       -6.48437723


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1290: real time      0.1291

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9423750E-06  (-0.2466809E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301978
  -Hartree energ DENC   =       -24.94411123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598405
  PAW double counting   =        15.51568459      -15.55151292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712888
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437817 eV

  energy without entropy =       -6.48437817  energy(sigma->0) =       -6.48437817


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4203     alpha+bet : -0.0552

 val. band max:       -9.6585644395   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063802993   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521841403
 Fermi energy:        -9.5846077419

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2064      0.00000
      3      -0.1871      0.00000
      4       0.8860      0.00000
      5       0.8933      0.00000
      6       1.3195      0.00000
      7       1.3483      0.00000
      8       1.3870      0.00000
      9       1.7388      0.00000
     10       2.2177      0.00000
     11       2.2368      0.00000
     12       2.6554      0.00000
     13       2.6616      0.00000
     14       2.7105      0.00000
     15       2.8108      0.00000
     16       2.8412      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.002
 -4.032  -6.860   0.001  -0.010  -0.004
  0.000   0.001  -0.344  -0.001  -0.000
 -0.005  -0.010  -0.001  -0.334   0.004
 -0.002  -0.004  -0.000   0.004  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.014   0.229   0.089
 -0.368   0.054   0.002  -0.033  -0.013
 -0.014   0.002   0.000  -0.001  -0.000
  0.229  -0.033  -0.001   0.021   0.008
  0.089  -0.013  -0.000   0.008   0.003


------------------------ 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      0.0131: real time      0.0131
    STRESS:  cpu time      0.0844: real time      0.0844
    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      -0.64856    -2.68664    11.18822    -0.31850    -0.82250     5.34598
  Hartree     7.77317     7.43531     9.73556    -0.05170    -0.13350     0.86767
  E(xc)      -5.58014    -5.60974    -5.40820    -0.00466    -0.01205     0.07829
  Local     -15.64218   -13.86245   -25.97847     0.27624     0.71338    -4.63665
  n-local    -4.68528    -4.61225    -5.10921     0.01149     0.02971    -0.19307
  augment     0.22875     0.23222     0.20859     0.00055     0.00142    -0.00919
  Kinetic    18.13496    19.06147    12.75359     0.14598     0.37704    -2.45067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.40955    -0.03233    -2.60018     0.05940     0.15350    -0.99763
  in kB      -0.65617    -0.05180    -4.16595     0.09516     0.24593    -1.59838
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.50 kB
  Total+kin.    -0.347      -0.044      -4.122       0.048       0.264      -1.714

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.635E+01 -.976E+00 0.164E+02   -.639E+01 0.983E+00 -.165E+02   0.124E+01 -.190E+00 0.319E+01   0.121E-04 -.950E-06 -.338E-05
   -.635E+01 0.976E+00 -.164E+02   0.639E+01 -.983E+00 0.165E+02   -.124E+01 0.190E+00 -.319E+01   -.119E-04 0.881E-06 0.332E-05
 -----------------------------------------------------------------------------------------------
   -.268E-06 0.107E-06 -.605E-07   0.000E+00 0.000E+00 0.000E+00   -.714E-07 0.388E-07 -.565E-08   0.238E-06 -.691E-07 -.685E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83777      5.02496      4.58100         1.192337     -0.183555      3.080024
      5.16223      4.97504      5.41900        -1.192337      0.183555     -3.080024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437817 eV

  energy  without entropy=       -6.48437817  energy(sigma->0) =       -6.48437817
 d Force = 0.4620894E-05[-0.199E-02, 0.200E-02]  d Energy = 0.3083986E-05 0.154E-05
 d Force = 0.2678893E-04[ 0.107E-01,-0.106E-01]  d Ewald  = 0.2681575E-04-0.268E-07
 


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


    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  =        -6.484378  see above
  kinetic energy EKIN   =         0.114295
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1326.33 K)
  nose potential ES     =        -0.114115
  nose kinetic   EPS    =         0.000932
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483266 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.065 BETA=-1.097
    WAVPRE:  cpu time      0.0870: 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      1.1445: real time      1.1460


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: 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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3431: real time      0.3432

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1021806E-04  (-0.4732148E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.42618E-04    rms(broyden)= 0.39961E-04
  rms(prec ) = 0.54545E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299214
  -Hartree energ DENC   =       -24.94415348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598987
  PAW double counting   =        15.51353646      -15.54936517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707371
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438745 eV

  energy without entropy =       -6.48438745  energy(sigma->0) =       -6.48438745


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5254163E-06  (-0.3259288E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299214
  -Hartree energ DENC   =       -24.94411809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598416
  PAW double counting   =        15.51346463      -15.54929318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710406
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438797 eV

  energy without entropy =       -6.48438797  energy(sigma->0) =       -6.48438797


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4160     alpha+bet : -0.0552

 val. band max:       -9.6585520311   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053610916   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4531909395
 Fermi energy:        -9.5845761317

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2054      0.00000
      3      -0.1826      0.00000
      4       0.8875      0.00000
      5       0.8911      0.00000
      6       1.3268      0.00000
      7       1.3523      0.00000
      8       1.3910      0.00000
      9       1.7483      0.00000
     10       2.2221      0.00000
     11       2.2417      0.00000
     12       2.6608      0.00000
     13       2.6654      0.00000
     14       2.7062      0.00000
     15       2.8191      0.00000
     16       2.8444      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.002
 -4.032  -6.860   0.001  -0.010  -0.004
  0.000   0.001  -0.344  -0.001  -0.000
 -0.005  -0.010  -0.001  -0.335   0.004
 -0.002  -0.004  -0.000   0.004  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.015   0.225   0.097
 -0.368   0.054   0.002  -0.033  -0.014
 -0.015   0.002   0.000  -0.001  -0.001
  0.225  -0.033  -0.001   0.020   0.009
  0.097  -0.014  -0.001   0.009   0.004


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


    CHARGE:  cpu time      0.1365: real time      0.1366
    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      0.0114: real time      0.0114
    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      -0.23626    -2.67689    10.76615    -0.38138    -0.88627     5.76081
  Hartree     7.84152     7.43692     9.66558    -0.06191    -0.14385     0.93500
  E(xc)      -5.57416    -5.60960    -5.41433    -0.00558    -0.01298     0.08437
  Local     -16.00220   -13.87095   -25.60989     0.33078     0.76868    -4.99643
  n-local    -4.70004    -4.61259    -5.09409     0.01376     0.03201    -0.20805
  augment     0.22810     0.23221     0.20928     0.00066     0.00153    -0.00990
  Kinetic    17.94749    19.05701    12.94546     0.17480     0.40627    -2.64081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.48581    -0.03415    -2.52210     0.07113     0.16539    -1.07502
  in kB      -0.77835    -0.05471    -4.04085     0.11397     0.26499    -1.72237
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.50 kB
  Total+kin.    -0.467      -0.047      -3.986       0.066       0.285      -1.852

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.694E+01 -.107E+01 0.161E+02   -.699E+01 0.108E+01 -.162E+02   0.135E+01 -.208E+00 0.315E+01   0.172E-04 -.191E-05 0.119E-04
   -.694E+01 0.107E+01 -.161E+02   0.699E+01 -.108E+01 0.162E+02   -.135E+01 0.208E+00 -.315E+01   -.172E-04 0.206E-05 -.113E-04
 -----------------------------------------------------------------------------------------------
   -.971E-07 -.890E-07 -.405E-06   0.000E+00 0.000E+00 0.000E+00   0.863E-08 -.316E-08 0.478E-08   0.313E-07 0.148E-06 0.549E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82247      5.02731      4.58740         1.304750     -0.200826      3.033037
      5.17753      4.97269      5.41260        -1.304750      0.200826     -3.033037
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438797 eV

  energy  without entropy=       -6.48438797  energy(sigma->0) =       -6.48438797
 d Force = 0.7717538E-05[-0.205E-02, 0.207E-02]  d Energy = 0.9801099E-05-0.208E-05
 d Force = 0.2762069E-04[ 0.111E-01,-0.110E-01]  d Ewald  = 0.2763860E-04-0.179E-07
 


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


    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  =        -6.484388  see above
  kinetic energy EKIN   =         0.114948
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1333.90 K)
  nose potential ES     =        -0.114262
  nose kinetic   EPS    =         0.000420
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483282 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-1.009
    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      1.1315: real time      1.1330


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1058
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3492: real time      0.3493

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5968114E-05  (-0.5970484E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.25577E-04    rms(broyden)= 0.20927E-04
  rms(prec ) = 0.38003E-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  =         7.85296504
  -Hartree energ DENC   =       -24.94387309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595101
  PAW double counting   =        15.51096365      -15.54679117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729527
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439341 eV

  energy without entropy =       -6.48439341  energy(sigma->0) =       -6.48439341


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1296

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7119263E-06  (-0.1148042E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85296504
  -Hartree energ DENC   =       -24.94394955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596132
  PAW double counting   =        15.51111225      -15.54694020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722941
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439413 eV

  energy without entropy =       -6.48439413  energy(sigma->0) =       -6.48439413


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4179     alpha+bet : -0.0552

 val. band max:       -9.6586147066   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2049579612   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4536567454
 Fermi energy:        -9.5845673130

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2050      0.00000
      3      -0.1827      0.00000
      4       0.8878      0.00000
      5       0.8917      0.00000
      6       1.3167      0.00000
      7       1.3539      0.00000
      8       1.3929      0.00000
      9       1.7349      0.00000
     10       2.2308      0.00000
     11       2.2407      0.00000
     12       2.6598      0.00000
     13       2.6653      0.00000
     14       2.7092      0.00000
     15       2.8011      0.00000
     16       2.8564      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.002
 -4.032  -6.860   0.001  -0.010  -0.005
  0.000   0.001  -0.344  -0.001  -0.000
 -0.005  -0.010  -0.001  -0.335   0.004
 -0.002  -0.005  -0.000   0.004  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.016   0.222   0.105
 -0.368   0.054   0.002  -0.032  -0.015
 -0.016   0.002   0.000  -0.001  -0.001
  0.222  -0.032  -0.001   0.020   0.009
  0.105  -0.015  -0.001   0.009   0.004


------------------------ 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      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0114: real time      0.0114
    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       0.20043    -2.66657    10.31911    -0.44797    -0.94448     6.13953
  Hartree     7.91395     7.43865     9.59147    -0.07272    -0.15330     0.99648
  E(xc)      -5.56778    -5.60942    -5.42081    -0.00656    -0.01383     0.08993
  Local     -16.38357   -13.87997   -25.21953     0.38854     0.81917    -5.32494
  n-local    -4.71568    -4.61297    -5.07810     0.01616     0.03411    -0.22172
  augment     0.22737     0.23219     0.21003     0.00077     0.00162    -0.01056
  Kinetic    17.74896    19.05238    13.14879     0.20533     0.43296    -2.81449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.56657    -0.03596    -2.43930     0.08356     0.17626    -1.14577
  in kB      -0.90775    -0.05762    -3.90818     0.13388     0.28240    -1.83572
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.50 kB
  Total+kin.    -0.613      -0.051      -3.845       0.089       0.303      -1.972

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.753E+01 -.116E+01 0.159E+02   -.758E+01 0.117E+01 -.160E+02   0.147E+01 -.226E+00 0.309E+01   -.160E-04 0.174E-05 -.130E-04
   -.753E+01 0.116E+01 -.159E+02   0.758E+01 -.117E+01 0.160E+02   -.147E+01 0.226E+00 -.309E+01   0.155E-04 -.187E-05 0.133E-04
 -----------------------------------------------------------------------------------------------
   0.429E-06 0.342E-07 -.182E-07   0.000E+00 0.000E+00 0.000E+00   0.604E-07 0.303E-07 0.492E-07   -.501E-06 -.126E-06 0.297E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.80759      5.02960      4.59429         1.414350     -0.217642      2.982505
      5.19241      4.97040      5.40571        -1.414350      0.217642     -2.982505
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439413 eV

  energy  without entropy=       -6.48439413  energy(sigma->0) =       -6.48439413
 d Force = 0.6555454E-05[-0.201E-02, 0.202E-02]  d Energy = 0.6154624E-05 0.401E-06
 d Force = 0.2708633E-04[ 0.108E-01,-0.108E-01]  d Ewald  = 0.2710339E-04-0.171E-07
 


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


    POTLOK:  cpu time      0.1374: 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  =        -6.484394  see above
  kinetic energy EKIN   =         0.109271
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1268.03 K)
  nose potential ES     =        -0.112942
  nose kinetic   EPS    =         0.004903
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483161 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.897 BETA=-0.927
    WAVPRE:  cpu time      0.0843: real time      0.0843
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1421: real time      1.1439


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    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      0.1038: real time      0.1039
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3476: real time      0.3478

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2879129E-05  (-0.5578155E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.42397E-04    rms(broyden)= 0.40433E-04
  rms(prec ) = 0.81083E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85293973
  -Hartree energ DENC   =       -24.94410139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599056
  PAW double counting   =        15.50981608      -15.54564518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707675
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439054 eV

  energy without entropy =       -6.48439054  energy(sigma->0) =       -6.48439054


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




--------------------------------------- Iteration     32(   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
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3248: real time      0.3249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1484382E-05  (-0.3625748E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.27194E-04    rms(broyden)= 0.27059E-04
  rms(prec ) = 0.66837E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8186
  1.8186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85293973
  -Hartree energ DENC   =       -24.94402101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597721
  PAW double counting   =        15.50964245      -15.54547097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714586
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439202 eV

  energy without entropy =       -6.48439202  energy(sigma->0) =       -6.48439202


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0306: real time      0.0308
       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      0.3301: real time      0.3304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2929849E-05  (-0.2878721E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.10267E-04    rms(broyden)= 0.10248E-04
  rms(prec ) = 0.44535E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8853
  1.0373  2.7332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85293973
  -Hartree energ DENC   =       -24.94402330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597556
  PAW double counting   =        15.50954710      -15.54537549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714498
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439495 eV

  energy without entropy =       -6.48439495  energy(sigma->0) =       -6.48439495


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1035: real time      0.1035
    MIXING:  cpu time      0.0981: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3264: real time      0.3266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2604916E-05  (-0.4066631E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.12895E-04    rms(broyden)= 0.12894E-04
  rms(prec ) = 0.27432E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5319
  6.9160  1.0200  2.6598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85293973
  -Hartree energ DENC   =       -24.94403098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597461
  PAW double counting   =        15.50950102      -15.54532937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713899
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439755 eV

  energy without entropy =       -6.48439755  energy(sigma->0) =       -6.48439755


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1056: real time      0.1056
    MIXING:  cpu time      0.0981: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3324: real time      0.3327

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1980520E-05  (-0.1054278E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.19123E-05    rms(broyden)= 0.19122E-05
  rms(prec ) = 0.32275E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1003
  7.6420  2.6323  0.9812  1.1456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85293973
  -Hartree energ DENC   =       -24.94403813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597357
  PAW double counting   =        15.50958968      -15.54541813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713267
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439953 eV

  energy without entropy =       -6.48439953  energy(sigma->0) =       -6.48439953


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1278: real time      0.1279

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4416513E-07  (-0.2562928E-10)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85293973
  -Hartree energ DENC   =       -24.94403247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597277
  PAW double counting   =        15.50956683      -15.54539526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713760
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439958 eV

  energy without entropy =       -6.48439958  energy(sigma->0) =       -6.48439958


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4090     alpha+bet : -0.0552

 val. band max:       -9.6585688012   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060883907   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524804105
 Fermi energy:        -9.5844992965

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2061      0.00000
      3      -0.1760      0.00000
      4       0.8895      0.00000
      5       0.8975      0.00000
      6       1.3317      0.00000
      7       1.3601      0.00000
      8       1.4029      0.00000
      9       1.7382      0.00000
     10       2.2510      0.00000
     11       2.2547      0.00000
     12       2.6550      0.00000
     13       2.6649      0.00000
     14       2.7186      0.00000
     15       2.8294      0.00000
     16       2.8602      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.002
 -4.032  -6.860   0.001  -0.010  -0.005
  0.000   0.001  -0.344  -0.001  -0.000
 -0.005  -0.010  -0.001  -0.335   0.004
 -0.002  -0.005  -0.000   0.004  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.017   0.218   0.113
 -0.368   0.054   0.003  -0.032  -0.016
 -0.017   0.003   0.000  -0.002  -0.001
  0.218  -0.032  -0.002   0.019   0.010
  0.113  -0.016  -0.001   0.010   0.005


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


    CHARGE:  cpu time      0.1369: real time      0.1370
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0828: real time      0.0828
    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       0.64529    -2.65606     9.86371    -0.51581    -0.99561     6.47227
  Hartree     7.98768     7.44038     9.51596    -0.08373    -0.16160     1.05048
  E(xc)      -5.56133    -5.60928    -5.42743    -0.00755    -0.01458     0.09480
  Local     -16.77201   -13.88914   -24.82184     0.44738     0.86352    -5.61352
  n-local    -4.73159    -4.61333    -5.06178     0.01862     0.03596    -0.23374
  augment     0.22655     0.23216     0.21079     0.00089     0.00171    -0.01113
  Kinetic    17.54668    19.04756    13.35578     0.23643     0.45639    -2.96701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.64898    -0.03797    -2.35507     0.09622     0.18580    -1.20784
  in kB      -1.03978    -0.06084    -3.77324     0.15416     0.29768    -1.93517
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -1.51 kB
  Total+kin.    -0.777      -0.055      -3.706       0.114       0.318      -2.069

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.808E+01 -.124E+01 0.156E+02   -.813E+01 0.125E+01 -.157E+02   0.157E+01 -.242E+00 0.304E+01   0.180E-05 -.294E-06 0.156E-05
   -.808E+01 0.124E+01 -.156E+02   0.813E+01 -.125E+01 0.157E+02   -.157E+01 0.242E+00 -.304E+01   -.179E-05 0.292E-06 -.162E-05
 -----------------------------------------------------------------------------------------------
   0.175E-07 0.854E-09 0.629E-07   0.000E+00 0.000E+00 0.000E+00   -.310E-08 0.154E-08 0.786E-08   0.753E-08 -.262E-08 -.586E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79352      5.03176      4.60143         1.517771     -0.233518      2.930049
      5.20648      4.96824      5.39857        -1.517771      0.233518     -2.930049
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439958 eV

  energy  without entropy=       -6.48439958  energy(sigma->0) =       -6.48439958
 d Force = 0.3646648E-05[-0.186E-02, 0.187E-02]  d Energy = 0.5452778E-05-0.181E-05
 d Force = 0.2530047E-04[ 0.100E-01,-0.995E-02]  d Ewald  = 0.2531509E-04-0.146E-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  =        -6.484400  see above
  kinetic energy EKIN   =         0.098526
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1143.34 K)
  nose potential ES     =        -0.110248
  nose kinetic   EPS    =         0.013152
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482970 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      0.0841: real time      0.0841
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      2.4518: real time      2.4543


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0672
    SETDIJ:  cpu time      0.0471: real time      0.0471
     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      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3435

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3766720E-05  (-0.4358608E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.26119E-04    rms(broyden)= 0.24073E-04
  rms(prec ) = 0.72002E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291710
  -Hartree energ DENC   =       -24.94399966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597537
  PAW double counting   =        15.50847498      -15.54430313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714686
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439577 eV

  energy without entropy =       -6.48439577  energy(sigma->0) =       -6.48439577


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1359616E-05  (-0.2127639E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.18365E-04    rms(broyden)= 0.18234E-04
  rms(prec ) = 0.62531E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1213
  1.1213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291710
  -Hartree energ DENC   =       -24.94406887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598442
  PAW double counting   =        15.50860019      -15.54442874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708764
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439713 eV

  energy without entropy =       -6.48439713  energy(sigma->0) =       -6.48439713


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1017: real time      0.1017
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3218: real time      0.3219

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2481784E-05  (-0.1865619E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.10391E-04    rms(broyden)= 0.10379E-04
  rms(prec ) = 0.45048E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0149
  0.9990  3.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291710
  -Hartree energ DENC   =       -24.94404123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597832
  PAW double counting   =        15.50861094      -15.54443947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711170
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439961 eV

  energy without entropy =       -6.48439961  energy(sigma->0) =       -6.48439961


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3284

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3620874E-05  (-0.1121633E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.12241E-04    rms(broyden)= 0.12240E-04
  rms(prec ) = 0.18426E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1186
  5.5970  1.0154  2.7433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291710
  -Hartree energ DENC   =       -24.94399973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596943
  PAW double counting   =        15.50865399      -15.54448246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714798
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440323 eV

  energy without entropy =       -6.48440323  energy(sigma->0) =       -6.48440323


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0306: real time      0.0306
       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) :-0.7755046E-06  (-0.3386035E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291710
  -Hartree energ DENC   =       -24.94403312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597405
  PAW double counting   =        15.50866576      -15.54449432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711990
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440401 eV

  energy without entropy =       -6.48440401  energy(sigma->0) =       -6.48440401


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4097     alpha+bet : -0.0552

 val. band max:       -9.6585599478   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061528363   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524071115
 Fermi energy:        -9.5845202395

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2062      0.00000
      3      -0.1762      0.00000
      4       0.8897      0.00000
      5       0.8956      0.00000
      6       1.3355      0.00000
      7       1.3585      0.00000
      8       1.3974      0.00000
      9       1.7538      0.00000
     10       2.2285      0.00000
     11       2.2519      0.00000
     12       2.6591      0.00000
     13       2.6676      0.00000
     14       2.7135      0.00000
     15       2.8319      0.00000
     16       2.8552      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.003
 -4.032  -6.860   0.001  -0.009  -0.005
  0.000   0.001  -0.344  -0.001  -0.000
 -0.005  -0.009  -0.001  -0.336   0.005
 -0.003  -0.005  -0.000   0.005  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.018   0.214   0.120
 -0.368   0.054   0.003  -0.031  -0.018
 -0.018   0.003   0.000  -0.002  -0.001
  0.214  -0.031  -0.002   0.018   0.010
  0.120  -0.018  -0.001   0.010   0.006


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


    CHARGE:  cpu time      0.1345: real time      0.1345
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0114: real time      0.0114
    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       1.08260    -2.64573     9.41605    -0.58249    -1.03903     6.75479
  Hartree     8.06018     7.44209     9.44174    -0.09455    -0.16864     1.09634
  E(xc)      -5.55498    -5.60913    -5.43394    -0.00853    -0.01522     0.09894
  Local     -17.15386   -13.89816   -24.43093     0.50522     0.90118    -5.85855
  n-local    -4.74724    -4.61370    -5.04574     0.02103     0.03753    -0.24394
  augment     0.22578     0.23215     0.21158     0.00100     0.00179    -0.01162
  Kinetic    17.34788    19.04285    13.55928     0.26699     0.47629    -3.09653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.72991    -0.03988    -2.27221     0.10867     0.19390    -1.26057
  in kB      -1.16945    -0.06390    -3.64049     0.17410     0.31066    -2.01966
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -1.53 kB
  Total+kin.    -0.947      -0.059      -3.573       0.140       0.330      -2.143

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.858E+01 -.132E+01 0.153E+02   -.864E+01 0.133E+01 -.154E+02   0.167E+01 -.257E+00 0.298E+01   0.244E-05 -.346E-06 0.194E-05
   -.858E+01 0.132E+01 -.153E+02   0.864E+01 -.133E+01 0.154E+02   -.167E+01 0.257E+00 -.298E+01   -.250E-05 0.357E-06 -.186E-05
 -----------------------------------------------------------------------------------------------
   -.118E-07 0.421E-08 -.431E-07   0.000E+00 0.000E+00 0.000E+00   -.413E-08 0.175E-08 -.655E-09   -.557E-07 0.109E-07 0.834E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78058      5.03375      4.60857         1.612851     -0.248135      2.877577
      5.21942      4.96625      5.39143        -1.612851      0.248135     -2.877577
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440401 eV

  energy  without entropy=       -6.48440401  energy(sigma->0) =       -6.48440401
 d Force = 0.4422898E-05[-0.163E-02, 0.164E-02]  d Energy = 0.4426893E-05-0.399E-08
 d Force = 0.2261607E-04[ 0.879E-02,-0.874E-02]  d Ewald  = 0.2262746E-04-0.114E-07
 


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


    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  =        -6.484404  see above
  kinetic energy EKIN   =         0.084824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  984.34 K)
  nose potential ES     =        -0.106358
  nose kinetic   EPS    =         0.023150
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482787 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      0.0838: 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      2.1105: real time      2.1125


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3465: real time      0.3466

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5308614E-05  (-0.4582822E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.21936E-04    rms(broyden)= 0.20015E-04
  rms(prec ) = 0.28540E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289761
  -Hartree energ DENC   =       -24.94404658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597834
  PAW double counting   =        15.50856412      -15.54439290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709555
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440854 eV

  energy without entropy =       -6.48440854  energy(sigma->0) =       -6.48440854


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1237: real time      0.1238

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3466547E-06  (-0.1847183E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289761
  -Hartree energ DENC   =       -24.94394888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596319
  PAW double counting   =        15.50840293      -15.54423125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717891
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440889 eV

  energy without entropy =       -6.48440889  energy(sigma->0) =       -6.48440889


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4144     alpha+bet : -0.0552

 val. band max:       -9.6585894550   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2058723225   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4527171325
 Fermi energy:        -9.5845339460

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2059      0.00000
      3      -0.1796      0.00000
      4       0.8891      0.00000
      5       0.8944      0.00000
      6       1.3274      0.00000
      7       1.3555      0.00000
      8       1.3927      0.00000
      9       1.7462      0.00000
     10       2.2206      0.00000
     11       2.2453      0.00000
     12       2.6597      0.00000
     13       2.6669      0.00000
     14       2.7105      0.00000
     15       2.8137      0.00000
     16       2.8578      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.003
 -4.032  -6.860   0.001  -0.009  -0.006
  0.000   0.001  -0.344  -0.001  -0.000
 -0.005  -0.009  -0.001  -0.336   0.005
 -0.003  -0.006  -0.000   0.005  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.019   0.210   0.126
 -0.368   0.054   0.003  -0.031  -0.018
 -0.019   0.003   0.000  -0.002  -0.001
  0.210  -0.031  -0.002   0.018   0.011
  0.126  -0.018  -0.001   0.011   0.006


------------------------ 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      0.0836: 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       1.49954    -2.63588     8.98924    -0.64606    -1.07485     6.98796
  Hartree     8.12931     7.44374     9.37099    -0.10487    -0.17446     1.13419
  E(xc)      -5.54892    -5.60898    -5.44012    -0.00946    -0.01574     0.10235
  Local     -17.51796   -13.90676   -24.05824     0.56035     0.93225    -6.06079
  n-local    -4.76218    -4.61406    -5.03046     0.02332     0.03882    -0.25236
  augment     0.22510     0.23214     0.21235     0.00111     0.00185    -0.01203
  Kinetic    17.15833    19.03839    13.75333     0.29613     0.49271    -3.20341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80702    -0.04168    -2.19317     0.12053     0.20058    -1.30409
  in kB      -1.29299    -0.06677    -3.51385     0.19311     0.32136    -2.08938
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -1.54 kB
  Total+kin.    -1.112      -0.063      -3.450       0.165       0.338      -2.197

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.904E+01 -.139E+01 0.150E+02   -.910E+01 0.140E+01 -.151E+02   0.176E+01 -.271E+00 0.293E+01   -.100E-04 0.115E-05 -.106E-04
   -.904E+01 0.139E+01 -.150E+02   0.910E+01 -.140E+01 0.151E+02   -.176E+01 0.271E+00 -.293E+01   0.103E-04 -.115E-05 0.108E-04
 -----------------------------------------------------------------------------------------------
   -.148E-06 -.414E-08 -.342E-06   0.000E+00 0.000E+00 0.000E+00   -.540E-08 0.578E-08 -.660E-07   0.214E-06 -.138E-08 0.217E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76891      5.03554      4.61551         1.698572     -0.261316      2.826566
      5.23109      4.96446      5.38449        -1.698572      0.261316     -2.826566
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440889 eV

  energy  without entropy=       -6.48440889  energy(sigma->0) =       -6.48440889
 d Force = 0.5952721E-05[-0.137E-02, 0.138E-02]  d Energy = 0.4879764E-05 0.107E-05
 d Force = 0.1948181E-04[ 0.740E-02,-0.736E-02]  d Ewald  = 0.1948999E-04-0.818E-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  =        -6.484409  see above
  kinetic energy EKIN   =         0.070327
  kin. lattice  EKIN_LAT=         0.000000  (temperature  816.10 K)
  nose potential ES     =        -0.101494
  nose kinetic   EPS    =         0.032909
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482667 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.724 BETA=-0.754
    WAVPRE:  cpu time      0.0839: real time      0.0839
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1312: real time      1.1328


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    SETDIJ:  cpu time      0.0480: 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      0.1027: real time      0.1027
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3461: real time      0.3463

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2530313E-05  (-0.3772553E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355575 magnetization 

 Broyden mixing:
  rms(total) = 0.31476E-04    rms(broyden)= 0.30554E-04
  rms(prec ) = 0.47288E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288130
  -Hartree energ DENC   =       -24.94387491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595452
  PAW double counting   =        15.50870816      -15.54453626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723031
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441107 eV

  energy without entropy =       -6.48441107  energy(sigma->0) =       -6.48441107


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1284: real time      0.1285

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6552171E-06  (-0.1458643E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355575 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288130
  -Hartree energ DENC   =       -24.94398286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597029
  PAW double counting   =        15.50884386      -15.54467241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713833
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441172 eV

  energy without entropy =       -6.48441172  energy(sigma->0) =       -6.48441172


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4189     alpha+bet : -0.0552

 val. band max:       -9.6585691626   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2056554071   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4529137555
 Fermi energy:        -9.5845334098

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2057      0.00000
      3      -0.1838      0.00000
      4       0.8875      0.00000
      5       0.8932      0.00000
      6       1.3202      0.00000
      7       1.3504      0.00000
      8       1.3895      0.00000
      9       1.7393      0.00000
     10       2.2178      0.00000
     11       2.2391      0.00000
     12       2.6581      0.00000
     13       2.6657      0.00000
     14       2.7077      0.00000
     15       2.8035      0.00000
     16       2.8545      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.005  -0.003
 -4.032  -6.860   0.001  -0.009  -0.006
  0.000   0.001  -0.344  -0.001  -0.000
 -0.005  -0.009  -0.001  -0.336   0.005
 -0.003  -0.006  -0.000   0.005  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.020   0.206   0.132
 -0.368   0.054   0.003  -0.030  -0.019
 -0.020   0.003   0.000  -0.002  -0.001
  0.206  -0.030  -0.002   0.017   0.011
  0.132  -0.019  -0.001   0.011   0.007


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


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0114: real time      0.0114
    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       1.88743    -2.62672     8.59217    -0.70519    -1.10377     7.17625
  Hartree     8.19362     7.44526     9.30517    -0.11447    -0.17915     1.16474
  E(xc)      -5.54330    -5.60885    -5.44589    -0.01033    -0.01616     0.10510
  Local     -17.85667   -13.91476   -23.71152     0.61164     0.95733    -6.22409
  n-local    -4.77607    -4.61440    -5.01625     0.02546     0.03986    -0.25916
  augment     0.22447     0.23213     0.21304     0.00122     0.00190    -0.01235
  Kinetic    16.98202    19.03425    13.93385     0.32323     0.50596    -3.28972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.87875    -0.04336    -2.11968     0.13157     0.20597    -1.33922
  in kB      -1.40792    -0.06946    -3.39611     0.21080     0.33000    -2.14566
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =     -1.56 kB
  Total+kin.    -1.266      -0.066      -3.339       0.189       0.344      -2.236

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+01 -.145E+01 0.148E+02   -.951E+01 0.146E+01 -.149E+02   0.184E+01 -.283E+00 0.288E+01   -.119E-04 0.836E-06 -.516E-06
   -.944E+01 0.145E+01 -.148E+02   0.951E+01 -.146E+01 0.149E+02   -.184E+01 0.283E+00 -.288E+01   0.121E-04 -.994E-06 0.387E-06
 -----------------------------------------------------------------------------------------------
   -.201E-06 0.651E-07 0.427E-07   0.000E+00 0.000E+00 0.000E+00   -.554E-07 0.379E-08 0.590E-07   0.134E-06 -.158E-06 -.129E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75856      5.03713      4.62207         1.774713     -0.273017      2.778259
      5.24144      4.96287      5.37793        -1.774713      0.273017     -2.778259
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441172 eV

  energy  without entropy=       -6.48441172  energy(sigma->0) =       -6.48441172
 d Force = 0.4918108E-05[-0.112E-02, 0.113E-02]  d Energy = 0.2838875E-05 0.208E-05
 d Force = 0.1629980E-04[ 0.603E-02,-0.600E-02]  d Ewald  = 0.1630531E-04-0.551E-08
 


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


    POTLOK:  cpu time      0.1363: 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  =        -6.484412  see above
  kinetic energy EKIN   =         0.056662
  kin. lattice  EKIN_LAT=         0.000000  (temperature  657.53 K)
  nose potential ES     =        -0.095895
  nose kinetic   EPS    =         0.041025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482620 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0012
 Prediction of Wavefunctions ALPHA= 1.692 BETA=-0.723
    WAVPRE:  cpu time      0.0841: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1335: real time      1.1362


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    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      0.1046: real time      0.1046
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3418: real time      0.3418

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3106753E-05  (-0.2893089E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.13999E-04    rms(broyden)= 0.13112E-04
  rms(prec ) = 0.33268E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286795
  -Hartree energ DENC   =       -24.94414654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599549
  PAW double counting   =        15.50962589      -15.54545525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31698814
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441418 eV

  energy without entropy =       -6.48441418  energy(sigma->0) =       -6.48441418


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0471: real time      0.0471
     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) :-0.4549483E-06  (-0.1281414E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286795
  -Hartree energ DENC   =       -24.94408264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598545
  PAW double counting   =        15.50955507      -15.54538407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704282
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441463 eV

  energy without entropy =       -6.48441463  energy(sigma->0) =       -6.48441463


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4179     alpha+bet : -0.0552

 val. band max:       -9.6585214112   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2056694124   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4528519989
 Fermi energy:        -9.5844809688

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2057      0.00000
      3      -0.1831      0.00000
      4       0.8874      0.00000
      5       0.8951      0.00000
      6       1.3201      0.00000
      7       1.3513      0.00000
      8       1.3924      0.00000
      9       1.7319      0.00000
     10       2.2315      0.00000
     11       2.2406      0.00000
     12       2.6545      0.00000
     13       2.6645      0.00000
     14       2.7120      0.00000
     15       2.8044      0.00000
     16       2.8554      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.004  -0.003
 -4.032  -6.860   0.001  -0.009  -0.006
  0.000   0.001  -0.344  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.336   0.005
 -0.003  -0.006  -0.001   0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.021   0.203   0.137
 -0.368   0.054   0.003  -0.030  -0.020
 -0.021   0.003   0.000  -0.002  -0.001
  0.203  -0.030  -0.002   0.016   0.011
  0.137  -0.020  -0.001   0.011   0.007


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


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0957: real time      0.0957
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.24163    -2.61835     8.22958    -0.75918    -1.12675     7.32593
  Hartree     8.25233     7.44663     9.24504    -0.12323    -0.18288     1.18904
  E(xc)      -5.53816    -5.60875    -5.45118    -0.01112    -0.01650     0.10730
  Local     -18.16596   -13.92207   -23.39486     0.65847     0.97726    -6.35390
  n-local    -4.78874    -4.61469    -5.00325     0.02741     0.04069    -0.26456
  augment     0.22387     0.23211     0.21366     0.00130     0.00194    -0.01260
  Kinetic    16.82093    19.03038    14.09867     0.34799     0.51650    -3.35833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.94436    -0.04499    -2.05259     0.14164     0.21025    -1.36712
  in kB      -1.51304    -0.07207    -3.28862     0.22694     0.33687    -2.19037
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -1.57 kB
  Total+kin.    -1.404      -0.069      -3.239       0.210       0.348      -2.264

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.980E+01 -.151E+01 0.145E+02   -.987E+01 0.152E+01 -.146E+02   0.191E+01 -.294E+00 0.284E+01   0.299E-05 -.159E-05 0.244E-04
   -.980E+01 0.151E+01 -.145E+02   0.987E+01 -.152E+01 0.146E+02   -.191E+01 0.294E+00 -.284E+01   -.318E-05 0.131E-05 -.247E-04
 -----------------------------------------------------------------------------------------------
   0.255E-06 0.189E-06 0.406E-06   0.000E+00 0.000E+00 0.000E+00   0.242E-07 0.316E-07 0.295E-07   -.185E-06 -.286E-06 -.289E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74948      5.03853      4.62817         1.841474     -0.283264      2.733360
      5.25052      4.96147      5.37183        -1.841474      0.283264     -2.733360
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441463 eV

  energy  without entropy=       -6.48441463  energy(sigma->0) =       -6.48441463
 d Force = 0.2873430E-05[-0.891E-03, 0.897E-03]  d Energy = 0.2906484E-05-0.331E-07
 d Force = 0.1334851E-04[ 0.480E-02,-0.477E-02]  d Ewald  = 0.1335205E-04-0.354E-08
 


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


    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  =        -6.484415  see above
  kinetic energy EKIN   =         0.044748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  519.28 K)
  nose potential ES     =        -0.089786
  nose kinetic   EPS    =         0.046822
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482631 eV

  maximum distance moved by ions :      0.98E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.671 BETA=-0.701
    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      1.1263: real time      1.1285


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0686
    SETDIJ:  cpu time      0.0469: real time      0.0469
     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      0.0954: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3379: real time      0.3380

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3170231E-05  (-0.2088569E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.81837E-05    rms(broyden)= 0.73914E-05
  rms(prec ) = 0.12340E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285717
  -Hartree energ DENC   =       -24.94396186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596648
  PAW double counting   =        15.51025730      -15.54608550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713736
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441735 eV

  energy without entropy =       -6.48441735  energy(sigma->0) =       -6.48441735


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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) :-0.1914393E-06  (-0.1066304E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285717
  -Hartree energ DENC   =       -24.94398043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596889
  PAW double counting   =        15.51029854      -15.54612695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712119
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441754 eV

  energy without entropy =       -6.48441754  energy(sigma->0) =       -6.48441754


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4126     alpha+bet : -0.0552

 val. band max:       -9.6585605938   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2066159107   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519446831
 Fermi energy:        -9.5845049612

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2066      0.00000
      3      -0.1786      0.00000
      4       0.8894      0.00000
      5       0.9011      0.00000
      6       1.3314      0.00000
      7       1.3538      0.00000
      8       1.3973      0.00000
      9       1.7222      0.00000
     10       2.2495      0.00000
     11       2.2527      0.00000
     12       2.6469      0.00000
     13       2.6627      0.00000
     14       2.7250      0.00000
     15       2.8204      0.00000
     16       2.8579      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.004  -0.003
 -4.032  -6.860   0.001  -0.009  -0.006
  0.000   0.001  -0.344  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.337   0.005
 -0.003  -0.006  -0.001   0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.022   0.200   0.141
 -0.368   0.054   0.003  -0.029  -0.021
 -0.022   0.003   0.000  -0.002  -0.001
  0.200  -0.029  -0.002   0.016   0.011
  0.141  -0.021  -0.001   0.011   0.008


------------------------ 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      0.0130: real time      0.0130
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0957: real time      0.0957
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.56087    -2.61081     7.90280    -0.80784    -1.14484     7.44375
  Hartree     8.30527     7.44790     9.19088    -0.13113    -0.18582     1.20816
  E(xc)      -5.53350    -5.60862    -5.45591    -0.01183    -0.01677     0.10903
  Local     -18.44474   -13.92866   -23.10952     0.70068     0.99295    -6.45610
  n-local    -4.80018    -4.61497    -4.99155     0.02917     0.04134    -0.26881
  augment     0.22332     0.23210     0.21422     0.00139     0.00197    -0.01280
  Kinetic    16.67583    19.02699    14.24726     0.37030     0.52479    -3.41235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.00340    -0.04633    -1.99209     0.15073     0.21363    -1.38913
  in kB      -1.60763    -0.07422    -3.19167     0.24150     0.34227    -2.22563
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.58 kB
  Total+kin.    -1.525      -0.072      -3.150       0.229       0.351      -2.284

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+02 -.155E+01 0.143E+02   -.102E+02 0.157E+01 -.144E+02   0.197E+01 -.303E+00 0.279E+01   -.840E-05 0.116E-05 -.974E-05
   -.101E+02 0.155E+01 -.143E+02   0.102E+02 -.157E+01 0.144E+02   -.197E+01 0.303E+00 -.279E+01   0.866E-05 -.102E-05 0.101E-04
 -----------------------------------------------------------------------------------------------
   -.317E-06 -.557E-07 -.523E-06   0.000E+00 0.000E+00 0.000E+00   -.743E-09 -.262E-07 -.508E-07   0.253E-06 0.135E-06 0.352E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74157      5.03974      4.63375         1.899685     -0.292196      2.692307
      5.25843      4.96026      5.36625        -1.899685      0.292196     -2.692307
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441754 eV

  energy  without entropy=       -6.48441754  energy(sigma->0) =       -6.48441754
 d Force = 0.1186887E-05[-0.699E-03, 0.702E-03]  d Energy = 0.2906722E-05-0.172E-05
 d Force = 0.1077409E-04[ 0.376E-02,-0.374E-02]  d Ewald  = 0.1077630E-04-0.221E-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  =        -6.484418  see above
  kinetic energy EKIN   =         0.034904
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.04 K)
  nose potential ES     =        -0.083364
  nose kinetic   EPS    =         0.050202
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482676 eV

  maximum distance moved by ions :      0.86E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.659 BETA=-0.689
    WAVPRE:  cpu time      0.0852: real time      0.0852
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1237: real time      1.1258


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      0.3402: real time      0.3404

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8859361E-06  (-0.1604279E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.79144E-05    rms(broyden)= 0.75186E-05
  rms(prec ) = 0.19083E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284855
  -Hartree energ DENC   =       -24.94403315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597753
  PAW double counting   =        15.51127569      -15.54710470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706682
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441646 eV

  energy without entropy =       -6.48441646  energy(sigma->0) =       -6.48441646


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0479: real time      0.0480
     EDDAV:  cpu time      0.0275: real time      0.0275
       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) :-0.2651020E-06  (-0.1344912E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284855
  -Hartree energ DENC   =       -24.94403586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597776
  PAW double counting   =        15.51124404      -15.54707302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706462
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441673 eV

  energy without entropy =       -6.48441673  energy(sigma->0) =       -6.48441673


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4142     alpha+bet : -0.0552

 val. band max:       -9.6585323098   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2071892320   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4513430778
 Fermi energy:        -9.5845259668

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2072      0.00000
      3      -0.1804      0.00000
      4       0.8887      0.00000
      5       0.9023      0.00000
      6       1.3346      0.00000
      7       1.3487      0.00000
      8       1.3938      0.00000
      9       1.7259      0.00000
     10       2.2390      0.00000
     11       2.2465      0.00000
     12       2.6451      0.00000
     13       2.6641      0.00000
     14       2.7249      0.00000
     15       2.8201      0.00000
     16       2.8496      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.004  -0.003
 -4.032  -6.860   0.001  -0.009  -0.006
  0.000   0.001  -0.344  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.337   0.005
 -0.003  -0.006  -0.001   0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.022   0.197   0.145
 -0.368   0.054   0.003  -0.029  -0.021
 -0.022   0.003   0.000  -0.002  -0.001
  0.197  -0.029  -0.002   0.015   0.011
  0.145  -0.021  -0.001   0.011   0.008


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


    CHARGE:  cpu time      0.1430: real time      0.1430
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0119: real time      0.0119
    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       2.84614    -2.60407     7.61078    -0.85132    -1.15899     7.53596
  Hartree     8.35254     7.44901     9.14246    -0.13819    -0.18812     1.22313
  E(xc)      -5.52937    -5.60853    -5.46016    -0.01247    -0.01697     0.11038
  Local     -18.69383   -13.93454   -22.85451     0.73839     1.00523    -6.53607
  n-local    -4.81039    -4.61521    -4.98108     0.03074     0.04185    -0.27214
  augment     0.22281     0.23209     0.21471     0.00147     0.00199    -0.01297
  Kinetic    16.54614    19.02390    14.37998     0.39023     0.53127    -3.45462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.05622    -0.04760    -1.93809     0.15885     0.21626    -1.40633
  in kB      -1.69225    -0.07627    -3.10516     0.25451     0.34648    -2.25319
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.59 kB
  Total+kin.    -1.630      -0.075      -3.071       0.245       0.354      -2.299

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

  length of vectors
    10.000000000 10.000000000 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 -.160E+01 0.141E+02   -.104E+02 0.161E+01 -.142E+02   0.202E+01 -.311E+00 0.275E+01   0.768E-05 -.577E-06 -.578E-06
   -.104E+02 0.160E+01 -.141E+02   0.104E+02 -.161E+01 0.142E+02   -.202E+01 0.311E+00 -.275E+01   -.790E-05 0.620E-06 0.178E-06
 -----------------------------------------------------------------------------------------------
   0.339E-06 -.600E-07 0.507E-06   0.000E+00 0.000E+00 0.000E+00   0.315E-07 -.609E-08 0.489E-07   -.213E-06 0.424E-07 -.400E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73471      5.04080      4.63882         1.950211     -0.299931      2.655052
      5.26529      4.95920      5.36118        -1.950211      0.299931     -2.655052
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441673 eV

  energy  without entropy=       -6.48441673  energy(sigma->0) =       -6.48441673
 d Force =-0.8124831E-07[-0.544E-03, 0.544E-03]  d Energy =-0.8122734E-06 0.731E-06
 d Force = 0.8620129E-05[ 0.292E-02,-0.290E-02]  d Ewald  = 0.8621476E-05-0.135E-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  =        -6.484417  see above
  kinetic energy EKIN   =         0.027060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.02 K)
  nose potential ES     =        -0.076790
  nose kinetic   EPS    =         0.051418
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482728 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.654 BETA=-0.683
    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      1.1370: real time      1.1392


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0474: real time      0.0475
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3436: real time      0.3437

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1265025E-05  (-0.1376165E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.65934E-05    rms(broyden)= 0.63638E-05
  rms(prec ) = 0.25792E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284169
  -Hartree energ DENC   =       -24.94400680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597503
  PAW double counting   =        15.51190060      -15.54772941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708273
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441520 eV

  energy without entropy =       -6.48441520  energy(sigma->0) =       -6.48441520


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3159229E-06  (-0.3501100E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284169
  -Hartree energ DENC   =       -24.94399772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597329
  PAW double counting   =        15.51191132      -15.54774012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709040
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441551 eV

  energy without entropy =       -6.48441551  energy(sigma->0) =       -6.48441551


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4153     alpha+bet : -0.0552

 val. band max:       -9.6585451985   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2071386317   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4514065668
 Fermi energy:        -9.5845495913

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2071      0.00000
      3      -0.1815      0.00000
      4       0.8882      0.00000
      5       0.9002      0.00000
      6       1.3324      0.00000
      7       1.3475      0.00000
      8       1.3923      0.00000
      9       1.7398      0.00000
     10       2.2224      0.00000
     11       2.2434      0.00000
     12       2.6509      0.00000
     13       2.6665      0.00000
     14       2.7180      0.00000
     15       2.8159      0.00000
     16       2.8478      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000  -0.004  -0.003
 -4.032  -6.860   0.001  -0.009  -0.006
  0.000   0.001  -0.344  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.337   0.005
 -0.003  -0.006  -0.001   0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.023   0.195   0.148
 -0.368   0.054   0.003  -0.028  -0.022
 -0.023   0.003   0.000  -0.002  -0.001
  0.195  -0.028  -0.002   0.015   0.011
  0.148  -0.022  -0.001   0.011   0.009


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


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0957: real time      0.0957
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.09986    -2.59808     7.35106    -0.88999    -1.17004     7.60800
  Hartree     8.39461     7.45000     9.09941    -0.14446    -0.18991     1.23482
  E(xc)      -5.52568    -5.60844    -5.46393    -0.01303    -0.01714     0.11143
  Local     -18.91539   -13.93977   -22.62772     0.77193     1.01481    -6.59856
  n-local    -4.81948    -4.61542    -4.97178     0.03214     0.04225    -0.27474
  augment     0.22236     0.23208     0.21513     0.00153     0.00200    -0.01309
  Kinetic    16.43080    19.02118    14.49805     0.40795     0.53634    -3.48765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.10318    -0.04871    -1.89004     0.16607     0.21832    -1.41978
  in kB      -1.76748    -0.07803    -3.02817     0.26607     0.34978    -2.27473
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -1.720      -0.077      -3.001       0.259       0.355      -2.311

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.106E+02 -.163E+01 0.139E+02   -.107E+02 0.164E+01 -.140E+02   0.207E+01 -.318E+00 0.272E+01   0.168E-05 0.672E-06 -.104E-04
   -.106E+02 0.163E+01 -.139E+02   0.107E+02 -.164E+01 0.140E+02   -.207E+01 0.318E+00 -.272E+01   -.152E-05 -.647E-06 0.107E-04
 -----------------------------------------------------------------------------------------------
   -.408E-06 0.108E-06 -.379E-06   0.000E+00 0.000E+00 0.000E+00   -.419E-07 0.312E-07 -.983E-08   0.157E-06 0.245E-07 0.268E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72874      5.04171      4.64338         1.994052     -0.306638      2.621505
      5.27126      4.95829      5.35662        -1.994053      0.306638     -2.621505
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441551 eV

  energy  without entropy=       -6.48441551  energy(sigma->0) =       -6.48441551
 d Force =-0.6422817E-06[-0.421E-03, 0.420E-03]  d Energy =-0.1214204E-05 0.572E-06
 d Force = 0.6867391E-05[ 0.226E-02,-0.225E-02]  d Ewald  = 0.6868206E-05-0.815E-09
 


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


    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  =        -6.484416  see above
  kinetic energy EKIN   =         0.020958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.21 K)
  nose potential ES     =        -0.070195
  nose kinetic   EPS    =         0.050872
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482780 eV

  maximum distance moved by ions :      0.67E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.655 BETA=-0.682
    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      0.0096
     LOOP+:  cpu time      1.1257: real time      1.1277


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0675
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1026
    MIXING:  cpu time      0.0955: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3393: real time      0.3395

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1400279E-05  (-0.1294802E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.49927E-05    rms(broyden)= 0.48534E-05
  rms(prec ) = 0.72029E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283622
  -Hartree energ DENC   =       -24.94404524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597968
  PAW double counting   =        15.51291378      -15.54874284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704462
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441660 eV

  energy without entropy =       -6.48441660  energy(sigma->0) =       -6.48441660


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0263: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1235: real time      0.1239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5016209E-07  (-0.1040167E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283622
  -Hartree energ DENC   =       -24.94402708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597683
  PAW double counting   =        15.51281283      -15.54864179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441665 eV

  energy without entropy =       -6.48441665  energy(sigma->0) =       -6.48441665


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4103     alpha+bet : -0.0552

 val. band max:       -9.6585300395   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061421317   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523879078
 Fermi energy:        -9.5844727872

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2061      0.00000
      3      -0.1767      0.00000
      4       0.8894      0.00000
      5       0.8946      0.00000
      6       1.3368      0.00000
      7       1.3569      0.00000
      8       1.3963      0.00000
      9       1.7579      0.00000
     10       2.2225      0.00000
     11       2.2509      0.00000
     12       2.6583      0.00000
     13       2.6691      0.00000
     14       2.7092      0.00000
     15       2.8327      0.00000
     16       2.8582      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.003
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.005
 -0.003  -0.007  -0.001   0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.023   0.193   0.151
 -0.368   0.054   0.003  -0.028  -0.022
 -0.023   0.003   0.000  -0.002  -0.001
  0.193  -0.028  -0.002   0.015   0.012
  0.151  -0.022  -0.001   0.012   0.009


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


    CHARGE:  cpu time      0.1330: real time      0.1330
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0829: real time      0.0829
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0954: 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       3.32511    -2.59276     7.12048    -0.92432    -1.17868     7.66431
  Hartree     8.43195     7.45088     9.06117    -0.15004    -0.19131     1.24396
  E(xc)      -5.52241    -5.60836    -5.46728    -0.01354    -0.01726     0.11226
  Local     -19.11209   -13.94441   -22.42635     0.80171     1.02230    -6.64739
  n-local    -4.82755    -4.61561    -4.96352     0.03338     0.04256    -0.27678
  augment     0.22196     0.23207     0.21550     0.00159     0.00202    -0.01318
  Kinetic    16.32836    19.01875    14.60288     0.42369     0.54029    -3.51346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.14491    -0.04971    -1.84737     0.17247     0.21993    -1.43027
  in kB      -1.83435    -0.07964    -2.95981     0.27633     0.35236    -2.29154
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.60 kB
  Total+kin.    -1.799      -0.079      -2.937       0.271       0.357      -2.320

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.108E+02 -.166E+01 0.138E+02   -.109E+02 0.167E+01 -.139E+02   0.211E+01 -.324E+00 0.269E+01   0.551E-05 -.901E-06 0.398E-05
   -.108E+02 0.166E+01 -.138E+02   0.109E+02 -.167E+01 0.139E+02   -.211E+01 0.324E+00 -.269E+01   -.622E-05 0.962E-06 -.490E-05
 -----------------------------------------------------------------------------------------------
   0.970E-06 -.111E-06 0.128E-05   0.000E+00 0.000E+00 0.000E+00   0.412E-07 0.196E-07 0.938E-07   -.709E-06 0.610E-07 -.922E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72356      5.04251      4.64748         2.032143     -0.312479      2.591385
      5.27644      4.95749      5.35252        -2.032143      0.312479     -2.591384
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441665 eV

  energy  without entropy=       -6.48441665  energy(sigma->0) =       -6.48441665
 d Force =-0.4529715E-06[-0.326E-03, 0.325E-03]  d Energy = 0.1134518E-05-0.159E-05
 d Force = 0.5466333E-05[ 0.175E-02,-0.174E-02]  d Ewald  = 0.5466824E-05-0.491E-09
 


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


    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  =        -6.484417  see above
  kinetic energy EKIN   =         0.016280
  kin. lattice  EKIN_LAT=         0.000000  (temperature  188.93 K)
  nose potential ES     =        -0.063679
  nose kinetic   EPS    =         0.048988
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482827 eV

  maximum distance moved by ions :      0.59E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.660 BETA=-0.685
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1165: real time      1.1188


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0675
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3390: real time      0.3391

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9952643E-06  (-0.1069485E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.50921E-05    rms(broyden)= 0.50295E-05
  rms(prec ) = 0.16276E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283185
  -Hartree energ DENC   =       -24.94398375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597141
  PAW double counting   =        15.51322433      -15.54905308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709278
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441560 eV

  energy without entropy =       -6.48441560  energy(sigma->0) =       -6.48441560


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1275: real time      0.1275

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1999310E-06  (-0.1219341E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283185
  -Hartree energ DENC   =       -24.94399632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597311
  PAW double counting   =        15.51325404      -15.54908287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708204
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441580 eV

  energy without entropy =       -6.48441580  energy(sigma->0) =       -6.48441580


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4142     alpha+bet : -0.0552

 val. band max:       -9.6585410191   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059662844   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4525747347
 Fermi energy:        -9.5844850603

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2060      0.00000
      3      -0.1797      0.00000
      4       0.8888      0.00000
      5       0.8956      0.00000
      6       1.3290      0.00000
      7       1.3540      0.00000
      8       1.3932      0.00000
      9       1.7451      0.00000
     10       2.2254      0.00000
     11       2.2451      0.00000
     12       2.6567      0.00000
     13       2.6669      0.00000
     14       2.7111      0.00000
     15       2.8138      0.00000
     16       2.8580      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.003
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.005
 -0.003  -0.007  -0.001   0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.024   0.191   0.153
 -0.368   0.054   0.003  -0.028  -0.022
 -0.024   0.003   0.000  -0.002  -0.001
  0.191  -0.028  -0.002   0.014   0.012
  0.153  -0.022  -0.001   0.012   0.009


------------------------ 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      0.0130: real time      0.0130
    STRESS:  cpu time      0.0827: real time      0.0828
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0950: real time      0.0951
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.52520    -2.58804     6.91567    -0.95482    -1.18544     7.70843
  Hartree     8.46513     7.45167     9.02722    -0.15498    -0.19241     1.25112
  E(xc)      -5.51950    -5.60829    -5.47025    -0.01398    -0.01736     0.11291
  Local     -19.28682   -13.94854   -22.24750     0.82816     1.02817    -6.68566
  n-local    -4.83472    -4.61579    -4.95618     0.03448     0.04281    -0.27837
  augment     0.22162     0.23207     0.21584     0.00164     0.00203    -0.01325
  Kinetic    16.23740    19.01661    14.69602     0.43767     0.54340    -3.53368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.18194    -0.05057    -1.80945     0.17816     0.22119    -1.43850
  in kB      -1.89367    -0.08102    -2.89906     0.28544     0.35439    -2.30473
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.61 kB
  Total+kin.    -1.866      -0.080      -2.881       0.281       0.358      -2.327

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.110E+02 -.169E+01 0.136E+02   -.111E+02 0.170E+01 -.137E+02   0.214E+01 -.329E+00 0.266E+01   -.348E-05 -.617E-07 0.281E-05
   -.110E+02 0.169E+01 -.136E+02   0.111E+02 -.170E+01 0.137E+02   -.214E+01 0.329E+00 -.266E+01   0.398E-05 0.154E-08 -.206E-05
 -----------------------------------------------------------------------------------------------
   -.725E-06 0.995E-07 -.996E-06   0.000E+00 0.000E+00 0.000E+00   -.522E-07 0.173E-08 -.845E-07   0.500E-06 -.602E-07 0.756E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71903      5.04321      4.65116         2.065382     -0.317583      2.564360
      5.28097      4.95679      5.34884        -2.065382      0.317583     -2.564361
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441580 eV

  energy  without entropy=       -6.48441580  energy(sigma->0) =       -6.48441580
 d Force = 0.8324736E-07[-0.253E-03, 0.254E-03]  d Energy =-0.8454953E-06 0.929E-06
 d Force = 0.4358069E-05[ 0.136E-02,-0.136E-02]  d Ewald  = 0.4368274E-05-0.102E-07
 


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


    POTLOK:  cpu time      0.1354: real time      0.1354


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484416  see above
  kinetic energy EKIN   =         0.012723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  147.65 K)
  nose potential ES     =        -0.057319
  nose kinetic   EPS    =         0.046149
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482862 eV

  maximum distance moved by ions :      0.52E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.669 BETA=-0.691
    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      0.0096
     LOOP+:  cpu time      1.1207: real time      1.1227


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0673
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1027
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3429

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5630657E-06  (-0.7275064E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.49169E-05    rms(broyden)= 0.48819E-05
  rms(prec ) = 0.16462E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282836
  -Hartree energ DENC   =       -24.94402254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597766
  PAW double counting   =        15.51378490      -15.54961400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705697
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441616 eV

  energy without entropy =       -6.48441616  energy(sigma->0) =       -6.48441616


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1689303E-06  (-0.5749428E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282836
  -Hartree energ DENC   =       -24.94401608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597643
  PAW double counting   =        15.51378602      -15.54961505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706245
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441633 eV

  energy without entropy =       -6.48441633  energy(sigma->0) =       -6.48441633


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4129     alpha+bet : -0.0552

 val. band max:       -9.6585312236   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067346724   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4517965512
 Fermi energy:        -9.5844910047

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2067      0.00000
      3      -0.1788      0.00000
      4       0.8892      0.00000
      5       0.9015      0.00000
      6       1.3325      0.00000
      7       1.3527      0.00000
      8       1.3956      0.00000
      9       1.7308      0.00000
     10       2.2410      0.00000
     11       2.2467      0.00000
     12       2.6492      0.00000
     13       2.6661      0.00000
     14       2.7219      0.00000
     15       2.8173      0.00000
     16       2.8553      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.003
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.005
 -0.003  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.024   0.189   0.156
 -0.368   0.054   0.004  -0.028  -0.023
 -0.024   0.004   0.000  -0.002  -0.001
  0.189  -0.028  -0.002   0.014   0.012
  0.156  -0.023  -0.001   0.012   0.010


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


    CHARGE:  cpu time      0.1331: real time      0.1332
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.70334    -2.58383     6.73332    -0.98197    -1.19076     7.74312
  Hartree     8.49466     7.45236     8.99698    -0.15939    -0.19328     1.25675
  E(xc)      -5.51692    -5.60823    -5.47291    -0.01438    -0.01744     0.11341
  Local     -19.44237   -13.95222   -22.08826     0.85171     1.03279    -6.71574
  n-local    -4.84109    -4.61594    -4.94965     0.03546     0.04300    -0.27962
  augment     0.22132     0.23206     0.21614     0.00169     0.00204    -0.01331
  Kinetic    16.15641    19.01469    14.77892     0.45012     0.54583    -3.54958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.21492    -0.05136    -1.77571     0.18322     0.22219    -1.44497
  in kB      -1.94651    -0.08229    -2.84500     0.29356     0.35598    -2.31510
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -1.926      -0.082      -2.830       0.290       0.359      -2.333

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

  length of vectors
    10.000000000 10.000000000 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 0.135E+02   -.112E+02 0.173E+01 -.136E+02   0.217E+01 -.334E+00 0.263E+01   -.315E-05 -.493E-07 0.684E-05
   -.111E+02 0.171E+01 -.135E+02   0.112E+02 -.173E+01 0.136E+02   -.217E+01 0.334E+00 -.263E+01   0.221E-05 0.183E-06 -.832E-05
 -----------------------------------------------------------------------------------------------
   0.139E-05 -.198E-06 0.190E-05   0.000E+00 0.000E+00 0.000E+00   0.888E-07 0.515E-08 0.158E-06   -.936E-06 0.133E-06 -.148E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71506      5.04382      4.65447         2.094523     -0.322060      2.540043
      5.28494      4.95618      5.34553        -2.094523      0.322060     -2.540043
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441633 eV

  energy  without entropy=       -6.48441633  energy(sigma->0) =       -6.48441633
 d Force = 0.5387565E-06[-0.198E-03, 0.199E-03]  d Energy = 0.5320650E-06 0.669E-08
 d Force = 0.3486070E-05[ 0.107E-02,-0.106E-02]  d Ewald  = 0.3486250E-05-0.180E-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  =        -6.484416  see above
  kinetic energy EKIN   =         0.010026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  116.35 K)
  nose potential ES     =        -0.051174
  nose kinetic   EPS    =         0.042673
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482891 eV

  maximum distance moved by ions :      0.46E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.680 BETA=-0.700
    WAVPRE:  cpu time      0.0827: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1211: real time      1.1232


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0473: real time      0.0475
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1014: real time      0.1014
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3378: real time      0.3381

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1846247E-05  (-0.4838318E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.56831E-05    rms(broyden)= 0.56711E-05
  rms(prec ) = 0.69094E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282556
  -Hartree energ DENC   =       -24.94396573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596781
  PAW double counting   =        15.51418489      -15.55001344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710353
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441801 eV

  energy without entropy =       -6.48441801  energy(sigma->0) =       -6.48441801


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1238: real time      0.1239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3385293E-07  (-0.1433094E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282556
  -Hartree energ DENC   =       -24.94398179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597024
  PAW double counting   =        15.51420073      -15.55002943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708979
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441804 eV

  energy without entropy =       -6.48441804  energy(sigma->0) =       -6.48441804


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4076     alpha+bet : -0.0552

 val. band max:       -9.6585448944   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2073301826   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4512147118
 Fermi energy:        -9.5845049028

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2073      0.00000
      3      -0.1747      0.00000
      4       0.8904      0.00000
      5       0.9049      0.00000
      6       1.3421      0.00000
      7       1.3542      0.00000
      8       1.4025      0.00000
      9       1.7321      0.00000
     10       2.2524      0.00000
     11       2.2556      0.00000
     12       2.6468      0.00000
     13       2.6671      0.00000
     14       2.7283      0.00000
     15       2.8367      0.00000
     16       2.8553      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.003
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.005
 -0.003  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.024   0.187   0.158
 -0.368   0.054   0.004  -0.027  -0.023
 -0.024   0.004   0.000  -0.002  -0.002
  0.187  -0.027  -0.002   0.014   0.012
  0.158  -0.023  -0.002   0.012   0.010


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


    CHARGE:  cpu time      0.1337: real time      0.1337
    FORLOC:  cpu time      0.0115: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0829: real time      0.0829
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0951: 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       3.86250    -2.58007     6.57040    -1.00623    -1.19497     7.77051
  Hartree     8.52105     7.45299     8.96998    -0.16333    -0.19396     1.26120
  E(xc)      -5.51460    -5.60817    -5.47526    -0.01474    -0.01750     0.11381
  Local     -19.58136   -13.95550   -21.94600     0.87275     1.03643    -6.73950
  n-local    -4.84680    -4.61608    -4.94381     0.03634     0.04315    -0.28061
  augment     0.22106     0.23206     0.21642     0.00172     0.00205    -0.01336
  Kinetic    16.08407    19.01299    14.85298     0.46124     0.54776    -3.56214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.24434    -0.05204    -1.74556     0.18775     0.22297    -1.45009
  in kB      -1.99366    -0.08337    -2.79669     0.30081     0.35724    -2.32331
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -1.977      -0.083      -2.785       0.298       0.359      -2.337

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.113E+02 -.173E+01 0.134E+02   -.114E+02 0.175E+01 -.135E+02   0.220E+01 -.338E+00 0.261E+01   -.320E-05 0.490E-06 -.448E-05
   -.113E+02 0.173E+01 -.134E+02   0.114E+02 -.175E+01 0.135E+02   -.220E+01 0.338E+00 -.261E+01   0.571E-05 -.858E-06 0.804E-05
 -----------------------------------------------------------------------------------------------
   -.365E-05 0.549E-06 -.462E-05   0.000E+00 0.000E+00 0.000E+00   -.220E-06 0.239E-07 -.337E-06   0.251E-05 -.368E-06 0.356E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71156      5.04435      4.65746         2.120234     -0.326014      2.518126
      5.28844      4.95565      5.34254        -2.120235      0.326014     -2.518128
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441804 eV

  energy  without entropy=       -6.48441804  energy(sigma->0) =       -6.48441804
 d Force = 0.8057150E-06[-0.157E-03, 0.158E-03]  d Energy = 0.1711169E-05-0.905E-06
 d Force = 0.2800989E-05[ 0.848E-03,-0.842E-03]  d Ewald  = 0.2801101E-05-0.113E-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  =        -6.484418  see above
  kinetic energy EKIN   =         0.007981
  kin. lattice  EKIN_LAT=         0.000000  (temperature   92.62 K)
  nose potential ES     =        -0.045289
  nose kinetic   EPS    =         0.038813
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482913 eV

  maximum distance moved by ions :      0.41E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.693 BETA=-0.710
    WAVPRE:  cpu time      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1165: real time      1.1186


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0674
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1024
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3388: real time      0.3388

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4167335E-06  (-0.3891178E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.40796E-05    rms(broyden)= 0.40688E-05
  rms(prec ) = 0.11582E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282330
  -Hartree energ DENC   =       -24.94403973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597941
  PAW double counting   =        15.51461167      -15.55044088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703862
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441843 eV

  energy without entropy =       -6.48441843  energy(sigma->0) =       -6.48441843


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1279: real time      0.1281

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1053903E-06  (-0.3999965E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282330
  -Hartree energ DENC   =       -24.94402318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597689
  PAW double counting   =        15.51458216      -15.55041125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705288
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441853 eV

  energy without entropy =       -6.48441853  energy(sigma->0) =       -6.48441853


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4108     alpha+bet : -0.0552

 val. band max:       -9.6585264423   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2071010034   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4514254389
 Fermi energy:        -9.5844933757

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2071      0.00000
      3      -0.1774      0.00000
      4       0.8897      0.00000
      5       0.9021      0.00000
      6       1.3372      0.00000
      7       1.3516      0.00000
      8       1.3987      0.00000
      9       1.7382      0.00000
     10       2.2368      0.00000
     11       2.2509      0.00000
     12       2.6498      0.00000
     13       2.6674      0.00000
     14       2.7223      0.00000
     15       2.8226      0.00000
     16       2.8541      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.003
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.003  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025   0.186   0.159
 -0.368   0.054   0.004  -0.027  -0.023
 -0.025   0.004   0.000  -0.002  -0.002
  0.186  -0.027  -0.002   0.014   0.012
  0.159  -0.023  -0.002   0.012   0.010


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


    CHARGE:  cpu time      0.1324: real time      0.1325
    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      0.0116: real time      0.0116
    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       4.00536    -2.57670     6.42416    -1.02801    -1.19830     7.79222
  Hartree     8.54472     7.45354     8.94573    -0.16686    -0.19450     1.26472
  E(xc)      -5.51253    -5.60813    -5.47740    -0.01506    -0.01755     0.11413
  Local     -19.70610   -13.95845   -21.81829     0.89164     1.03932    -6.75833
  n-local    -4.85191    -4.61620    -4.93857     0.03712     0.04327    -0.28139
  augment     0.22082     0.23206     0.21667     0.00176     0.00206    -0.01340
  Kinetic    16.01911    19.01144    14.91945     0.47122     0.54929    -3.57209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.27078    -0.05268    -1.71851     0.19181     0.22360    -1.45414
  in kB      -2.03602    -0.08441    -2.75336     0.30731     0.35824    -2.32979
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.023      -0.084      -2.744       0.305       0.360      -2.341

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.114E+02 -.175E+01 0.133E+02   -.115E+02 0.177E+01 -.134E+02   0.222E+01 -.342E+00 0.259E+01   0.319E-05 -.919E-07 -.144E-05
   -.114E+02 0.175E+01 -.133E+02   0.115E+02 -.177E+01 0.134E+02   -.222E+01 0.342E+00 -.259E+01   -.683E-05 0.595E-06 -.287E-05
 -----------------------------------------------------------------------------------------------
   0.485E-05 -.729E-06 0.600E-05   0.000E+00 0.000E+00 0.000E+00   0.297E-06 -.446E-07 0.493E-06   -.365E-05 0.503E-06 -.431E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70846      5.04483      4.66016         2.143045     -0.329526      2.498278
      5.29154      4.95517      5.33984        -2.143044      0.329525     -2.498276
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000000      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441853 eV

  energy  without entropy=       -6.48441853  energy(sigma->0) =       -6.48441853
 d Force = 0.9442670E-06[-0.125E-03, 0.127E-03]  d Energy = 0.4882708E-06 0.456E-06
 d Force = 0.2261964E-05[ 0.679E-03,-0.674E-03]  d Ewald  = 0.2262035E-05-0.711E-10
 


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


    POTLOK:  cpu time      0.1356: real time      0.1356


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484419  see above
  kinetic energy EKIN   =         0.006427
  kin. lattice  EKIN_LAT=         0.000000  (temperature   74.58 K)
  nose potential ES     =        -0.039698
  nose kinetic   EPS    =         0.034761
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482929 eV

  maximum distance moved by ions :      0.37E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1189: real time      1.1213


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0469: real time      0.0469
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1017: real time      0.1018
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3390: real time      0.3391

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3786861E-05  (-0.6283172E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.66895E-03    rms(broyden)= 0.66603E-03
  rms(prec ) = 0.80954E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282146
  -Hartree energ DENC   =       -24.94400711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597719
  PAW double counting   =        15.51455270      -15.55038157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441464 eV

  energy without entropy =       -6.48441464  energy(sigma->0) =       -6.48441464


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1024: real time      0.1024
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3274

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2815484E-05  (-0.1575667E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.46387E-03    rms(broyden)= 0.46355E-03
  rms(prec ) = 0.56786E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8754
  2.8754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282146
  -Hartree energ DENC   =       -24.94397572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597373
  PAW double counting   =        15.51465497      -15.55048376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709457
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441746 eV

  energy without entropy =       -6.48441746  energy(sigma->0) =       -6.48441746


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0478: real time      0.0479
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1280: real time      0.1281

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3908460E-06  (-0.1267220E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282146
  -Hartree energ DENC   =       -24.94404315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598058
  PAW double counting   =        15.51494687      -15.55077599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703405
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441785 eV

  energy without entropy =       -6.48441785  energy(sigma->0) =       -6.48441785


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4047     alpha+bet : -0.0552

 val. band max:       -9.6585170228   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067081274   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4518088954
 Fermi energy:        -9.5844640178

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2067      0.00000
      3      -0.1721      0.00000
      4       0.8918      0.00000
      5       0.9054      0.00000
      6       1.3414      0.00000
      7       1.3633      0.00000
      8       1.4039      0.00000
      9       1.7399      0.00000
     10       2.2481      0.00000
     11       2.2561      0.00000
     12       2.6493      0.00000
     13       2.6728      0.00000
     14       2.7272      0.00000
     15       2.8406      0.00000
     16       2.8575      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025   0.184   0.161
 -0.368   0.054   0.004  -0.027  -0.024
 -0.025   0.004   0.000  -0.002  -0.002
  0.184  -0.027  -0.002   0.013   0.012
  0.161  -0.024  -0.002   0.012   0.010


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


    CHARGE:  cpu time      0.1356: real time      0.1357
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0118: 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       4.13428    -2.57365     6.29219    -1.04766    -1.20095     7.80951
  Hartree     8.56613     7.45405     8.92382    -0.17006    -0.19493     1.26753
  E(xc)      -5.51069    -5.60809    -5.47929    -0.01534    -0.01759     0.11438
  Local     -19.81870   -13.96111   -21.70303     0.90868     1.04162    -6.77332
  n-local    -4.85653    -4.61631    -4.93385     0.03783     0.04337    -0.28202
  augment     0.22062     0.23205     0.21690     0.00179     0.00207    -0.01343
  Kinetic    15.96041    19.01005    14.97953     0.48023     0.55050    -3.58002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.29474    -0.05325    -1.69398     0.19548     0.22409    -1.45737
  in kB      -2.07441    -0.08532    -2.71405     0.31320     0.35904    -2.33497
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.064      -0.085      -2.706       0.312       0.360      -2.344

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E+02 -.177E+01 0.132E+02   -.116E+02 0.178E+01 -.133E+02   0.224E+01 -.345E+00 0.257E+01   0.146E-04 -.284E-05 0.387E-06
   -.115E+02 0.177E+01 -.132E+02   0.116E+02 -.178E+01 0.133E+02   -.224E+01 0.345E+00 -.257E+01   -.154E-04 0.284E-05 -.137E-05
 -----------------------------------------------------------------------------------------------
   0.956E-06 -.271E-07 0.123E-05   0.000E+00 0.000E+00 0.000E+00   0.866E-07 0.217E-07 0.135E-06   -.817E-06 -.263E-08 -.984E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70568      5.04526      4.66261         2.163486     -0.332681      2.480183
      5.29432      4.95474      5.33739        -2.163486      0.332681     -2.480183
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441785 eV

  energy  without entropy=       -6.48441785  energy(sigma->0) =       -6.48441785
 d Force = 0.7159003E-06[-0.102E-03, 0.103E-03]  d Energy =-0.6859213E-06 0.140E-05
 d Force = 0.1836408E-05[ 0.550E-03,-0.546E-03]  d Ewald  = 0.1836452E-05-0.439E-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  =        -6.484418  see above
  kinetic energy EKIN   =         0.005239
  kin. lattice  EKIN_LAT=         0.000000  (temperature   60.80 K)
  nose potential ES     =        -0.034426
  nose kinetic   EPS    =         0.030665
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482939 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      0.0832: 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      1.4552: real time      1.4573


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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
    CHARGE:  cpu time      0.1035: real time      0.1037
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3416: real time      0.3419

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3254584E-05  (-0.5162427E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.59628E-03    rms(broyden)= 0.59353E-03
  rms(prec ) = 0.74348E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281997
  -Hartree energ DENC   =       -24.94403605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598206
  PAW double counting   =        15.51490763      -15.55073667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703757
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441420 eV

  energy without entropy =       -6.48441420  energy(sigma->0) =       -6.48441420


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0477: real time      0.0478
     EDDAV:  cpu time      0.0321: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1033
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3304: real time      0.3305

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1565021E-05  (-0.1314814E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.41652E-03    rms(broyden)= 0.41621E-03
  rms(prec ) = 0.52568E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8696
  2.8696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281997
  -Hartree energ DENC   =       -24.94407821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598639
  PAW double counting   =        15.51527695      -15.55110581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31700148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441577 eV

  energy without entropy =       -6.48441577  energy(sigma->0) =       -6.48441577


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0318: real time      0.0318
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1301: real time      0.1301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6421554E-07  (-0.9782341E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281997
  -Hartree energ DENC   =       -24.94399848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597556
  PAW double counting   =        15.51511723      -15.55094612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707041
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441583 eV

  energy without entropy =       -6.48441583  energy(sigma->0) =       -6.48441583


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4114     alpha+bet : -0.0552

 val. band max:       -9.6585352073   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064496651   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520855422
 Fermi energy:        -9.5845262639

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1781      0.00000
      4       0.8899      0.00000
      5       0.9042      0.00000
      6       1.3344      0.00000
      7       1.3542      0.00000
      8       1.3964      0.00000
      9       1.7327      0.00000
     10       2.2377      0.00000
     11       2.2464      0.00000
     12       2.6474      0.00000
     13       2.6718      0.00000
     14       2.7243      0.00000
     15       2.8269      0.00000
     16       2.8500      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025   0.183   0.162
 -0.368   0.054   0.004  -0.027  -0.024
 -0.025   0.004   0.000  -0.002  -0.002
  0.183  -0.027  -0.002   0.013   0.012
  0.162  -0.024  -0.002   0.012   0.010


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


    CHARGE:  cpu time      0.1340: real time      0.1342
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0141: real time      0.0141
    STRESS:  cpu time      0.0861: real time      0.0861
    FORHAR:  cpu time      0.0120: real time      0.0120
    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       4.25131    -2.57088     6.17240    -1.06550    -1.20307     7.82331
  Hartree     8.58555     7.45452     8.90396    -0.17295    -0.19528     1.26977
  E(xc)      -5.50899    -5.60804    -5.48102    -0.01560    -0.01762     0.11459
  Local     -19.92092   -13.96354   -21.59843     0.92415     1.04346    -6.78530
  n-local    -4.86073    -4.61641    -4.92956     0.03848     0.04344    -0.28251
  augment     0.22043     0.23205     0.21711     0.00182     0.00207    -0.01346
  Kinetic    15.90721    19.00882    15.03405     0.48842     0.55147    -3.58636
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.31639    -0.05374    -1.67174     0.19882     0.22449    -1.45996
  in kB      -2.10910    -0.08610    -2.67842     0.31854     0.35967    -2.33912
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.101      -0.086      -2.672       0.317       0.361      -2.347

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.116E+02 -.179E+01 0.131E+02   -.117E+02 0.180E+01 -.132E+02   0.226E+01 -.348E+00 0.256E+01   -.606E-05 -.180E-06 -.384E-05
   -.116E+02 0.179E+01 -.131E+02   0.117E+02 -.180E+01 0.132E+02   -.226E+01 0.348E+00 -.256E+01   0.692E-05 -.882E-07 0.501E-05
 -----------------------------------------------------------------------------------------------
   -.916E-06 0.232E-06 -.162E-05   0.000E+00 0.000E+00 0.000E+00   -.665E-07 0.375E-07 -.201E-06   0.854E-06 -.268E-06 0.117E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70319      5.04564      4.66486         2.181840     -0.335511      2.463711
      5.29681      4.95436      5.33514        -2.181840      0.335511     -2.463712
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441583 eV

  energy  without entropy=       -6.48441583  energy(sigma->0) =       -6.48441583
 d Force = 0.5137763E-06[-0.834E-04, 0.844E-04]  d Energy =-0.2016193E-05 0.253E-05
 d Force = 0.1498696E-05[ 0.451E-03,-0.448E-03]  d Ewald  = 0.1498722E-05-0.268E-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  =        -6.484416  see above
  kinetic energy EKIN   =         0.004327
  kin. lattice  EKIN_LAT=         0.000000  (temperature   50.22 K)
  nose potential ES     =        -0.029492
  nose kinetic   EPS    =         0.026636
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482945 eV

  maximum distance moved by ions :      0.31E-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      0.0097: real time      0.0097
     LOOP+:  cpu time      1.4653: real time      1.4678


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0680
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3418: real time      0.3420

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2704057E-05  (-0.4293506E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.53619E-03    rms(broyden)= 0.53367E-03
  rms(prec ) = 0.67365E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281874
  -Hartree energ DENC   =       -24.94401562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598004
  PAW double counting   =        15.51512294      -15.55095188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705371
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441306 eV

  energy without entropy =       -6.48441306  energy(sigma->0) =       -6.48441306


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3245: real time      0.3246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1512197E-05  (-0.1141207E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.37800E-03    rms(broyden)= 0.37771E-03
  rms(prec ) = 0.48144E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9005
  2.9005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281874
  -Hartree energ DENC   =       -24.94395225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596997
  PAW double counting   =        15.51507332      -15.55090205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710873
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441457 eV

  energy without entropy =       -6.48441457  energy(sigma->0) =       -6.48441457


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8707857E-06  (-0.7956695E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281874
  -Hartree energ DENC   =       -24.94404910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598436
  PAW double counting   =        15.51543727      -15.55126641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702673
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441544 eV

  energy without entropy =       -6.48441544  energy(sigma->0) =       -6.48441544


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4146     alpha+bet : -0.0552

 val. band max:       -9.6585133656   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064124841   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521008815
 Fermi energy:        -9.5845209829

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1811      0.00000
      4       0.8888      0.00000
      5       0.9031      0.00000
      6       1.3303      0.00000
      7       1.3504      0.00000
      8       1.3933      0.00000
      9       1.7295      0.00000
     10       2.2331      0.00000
     11       2.2424      0.00000
     12       2.6465      0.00000
     13       2.6706      0.00000
     14       2.7221      0.00000
     15       2.8209      0.00000
     16       2.8472      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025   0.182   0.163
 -0.368   0.054   0.004  -0.027  -0.024
 -0.025   0.004   0.000  -0.002  -0.002
  0.182  -0.027  -0.002   0.013   0.012
  0.163  -0.024  -0.002   0.012   0.011


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


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0865: real time      0.0865
    FORHAR:  cpu time      0.0122: real time      0.0122
    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       4.35821    -2.56836     6.06297    -1.08179    -1.20476     7.83437
  Hartree     8.60327     7.45494     8.88582    -0.17560    -0.19555     1.27157
  E(xc)      -5.50745    -5.60802    -5.48261    -0.01584    -0.01764     0.11475
  Local     -20.01426   -13.96574   -21.50287     0.93829     1.04493    -6.79489
  n-local    -4.86455    -4.61650    -4.92564     0.03906     0.04350    -0.28291
  augment     0.22025     0.23205     0.21730     0.00185     0.00207    -0.01348
  Kinetic    15.85861    19.00767    15.08378     0.49589     0.55225    -3.59143
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.33618    -0.05422    -1.65151     0.20186     0.22481    -1.46202
  in kB      -2.14080    -0.08687    -2.64601     0.32342     0.36018    -2.34242
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.134      -0.087      -2.640       0.322       0.361      -2.349

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.117E+02 -.180E+01 0.130E+02   -.118E+02 0.181E+01 -.131E+02   0.228E+01 -.351E+00 0.254E+01   -.179E-05 -.113E-05 0.112E-04
   -.117E+02 0.180E+01 -.130E+02   0.118E+02 -.181E+01 0.131E+02   -.228E+01 0.351E+00 -.254E+01   0.168E-05 0.117E-05 -.113E-04
 -----------------------------------------------------------------------------------------------
   0.125E-06 -.404E-07 0.101E-06   0.000E+00 0.000E+00 0.000E+00   0.168E-07 -.876E-08 0.506E-08   -.110E-06 0.496E-07 -.931E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70093      5.04599      4.66692         2.198461     -0.338074      2.448536
      5.29907      4.95401      5.33308        -2.198461      0.338074     -2.448536
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441544 eV

  energy  without entropy=       -6.48441544  energy(sigma->0) =       -6.48441544
 d Force = 0.5431990E-06[-0.693E-04, 0.704E-04]  d Energy =-0.3852896E-06 0.928E-06
 d Force = 0.1229122E-05[ 0.375E-03,-0.373E-03]  d Ewald  = 0.1229141E-05-0.194E-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  =        -6.484415  see above
  kinetic energy EKIN   =         0.003624
  kin. lattice  EKIN_LAT=         0.000000  (temperature   42.05 K)
  nose potential ES     =        -0.024913
  nose kinetic   EPS    =         0.022754
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482951 eV

  maximum distance moved by ions :      0.28E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      0.0095: real time      0.0095
     LOOP+:  cpu time      1.4671: real time      1.4694


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1041: real time      0.1041
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1193936E-05  (-0.3622236E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.49361E-03    rms(broyden)= 0.49126E-03
  rms(prec ) = 0.62158E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281772
  -Hartree energ DENC   =       -24.94404605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598534
  PAW double counting   =        15.51539204      -15.55122112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702773
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441338 eV

  energy without entropy =       -6.48441338  energy(sigma->0) =       -6.48441338


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1070: real time      0.1070
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3296: real time      0.3297

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1353814E-05  (-0.9186651E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.34535E-03    rms(broyden)= 0.34509E-03
  rms(prec ) = 0.44196E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8889
  2.8889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281772
  -Hartree energ DENC   =       -24.94399320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597636
  PAW double counting   =        15.51536348      -15.55119234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707319
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441473 eV

  energy without entropy =       -6.48441473  energy(sigma->0) =       -6.48441473


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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      0.1023: real time      0.1023
    MIXING:  cpu time      0.0984: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3264: real time      0.3266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1222162E-05  (-0.6557613E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.42546E-04    rms(broyden)= 0.42388E-04
  rms(prec ) = 0.88069E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8920
  0.9865  2.7975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281772
  -Hartree energ DENC   =       -24.94403484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598259
  PAW double counting   =        15.51555989      -15.55138895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703880
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441596 eV

  energy without entropy =       -6.48441596  energy(sigma->0) =       -6.48441596


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    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      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8153117E-06  (-0.1051529E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281772
  -Hartree energ DENC   =       -24.94403391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598197
  PAW double counting   =        15.51553667      -15.55136572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703994
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441677 eV

  energy without entropy =       -6.48441677  energy(sigma->0) =       -6.48441677


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4159     alpha+bet : -0.0552

 val. band max:       -9.6585199686   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064536466   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520663220
 Fermi energy:        -9.5845311695

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1822      0.00000
      4       0.8883      0.00000
      5       0.9021      0.00000
      6       1.3293      0.00000
      7       1.3484      0.00000
      8       1.3923      0.00000
      9       1.7291      0.00000
     10       2.2310      0.00000
     11       2.2411      0.00000
     12       2.6467      0.00000
     13       2.6697      0.00000
     14       2.7204      0.00000
     15       2.8183      0.00000
     16       2.8466      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025   0.181   0.165
 -0.368   0.054   0.004  -0.026  -0.024
 -0.025   0.004   0.000  -0.002  -0.002
  0.181  -0.026  -0.002   0.013   0.012
  0.165  -0.024  -0.002   0.012   0.011


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


    CHARGE:  cpu time      0.1365: real time      0.1366
    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      0.0116: real time      0.0116
    MIXING:  cpu time      0.0989: real time      0.0989
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.45652    -2.56604     5.96233    -1.09678    -1.20612     7.84322
  Hartree     8.61957     7.45532     8.86914    -0.17803    -0.19577     1.27300
  E(xc)      -5.50600    -5.60798    -5.48409    -0.01606    -0.01766     0.11488
  Local     -20.10012   -13.96777   -21.41498     0.95129     1.04611    -6.80257
  n-local    -4.86808    -4.61659    -4.92203     0.03961     0.04355    -0.28323
  augment     0.22009     0.23204     0.21748     0.00188     0.00207    -0.01349
  Kinetic    15.81390    19.00661    15.12955     0.50276     0.55287    -3.59548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.35438    -0.05466    -1.63287     0.20466     0.22506    -1.46367
  in kB      -2.16995    -0.08757    -2.61614     0.32791     0.36058    -2.34506
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.164      -0.087      -2.611       0.327       0.361      -2.350

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.118E+02 -.181E+01 0.130E+02   -.119E+02 0.182E+01 -.130E+02   0.230E+01 -.353E+00 0.253E+01   -.841E-05 -.907E-07 0.115E-04
   -.118E+02 0.181E+01 -.130E+02   0.119E+02 -.182E+01 0.130E+02   -.230E+01 0.353E+00 -.253E+01   0.843E-05 0.937E-07 -.115E-04
 -----------------------------------------------------------------------------------------------
   -.175E-07 -.126E-08 -.179E-07   0.000E+00 0.000E+00 0.000E+00   -.161E-08 -.111E-08 -.987E-09   0.131E-07 0.302E-08 0.132E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69886      5.04631      4.66883         2.213616     -0.340410      2.434523
      5.30114      4.95369      5.33117        -2.213616      0.340410     -2.434523
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441677 eV

  energy  without entropy=       -6.48441677  energy(sigma->0) =       -6.48441677
 d Force = 0.6216630E-06[-0.582E-04, 0.594E-04]  d Energy = 0.1326567E-05-0.705E-06
 d Force = 0.1012386E-05[ 0.317E-03,-0.315E-03]  d Ewald  = 0.1012397E-05-0.114E-10
 


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


    POTLOK:  cpu time      0.1373: real time      0.1373


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484417  see above
  kinetic energy EKIN   =         0.003078
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.72 K)
  nose potential ES     =        -0.020699
  nose kinetic   EPS    =         0.019082
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482956 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: 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      1.7918: real time      1.7940


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1042
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1397194E-05  (-0.3097703E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.46407E-03    rms(broyden)= 0.46204E-03
  rms(prec ) = 0.56321E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281689
  -Hartree energ DENC   =       -24.94402829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598076
  PAW double counting   =        15.51546976      -15.55129875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704416
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441735 eV

  energy without entropy =       -6.48441735  energy(sigma->0) =       -6.48441735


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1020: real time      0.1020
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3250: real time      0.3252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1210937E-05  (-0.8567360E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.32856E-03    rms(broyden)= 0.32832E-03
  rms(prec ) = 0.40396E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9396
  2.9396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281689
  -Hartree energ DENC   =       -24.94399139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597487
  PAW double counting   =        15.51551496      -15.55134373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707658
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441856 eV

  energy without entropy =       -6.48441856  energy(sigma->0) =       -6.48441856


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7127793E-06  (-0.5455319E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281689
  -Hartree energ DENC   =       -24.94404630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598258
  PAW double counting   =        15.51571412      -15.55154325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441928 eV

  energy without entropy =       -6.48441928  energy(sigma->0) =       -6.48441928


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4142     alpha+bet : -0.0552

 val. band max:       -9.6585148698   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2065193780   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519954918
 Fermi energy:        -9.5845067339

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1805      0.00000
      4       0.8888      0.00000
      5       0.9016      0.00000
      6       1.3327      0.00000
      7       1.3493      0.00000
      8       1.3939      0.00000
      9       1.7327      0.00000
     10       2.2323      0.00000
     11       2.2437      0.00000
     12       2.6484      0.00000
     13       2.6694      0.00000
     14       2.7200      0.00000
     15       2.8200      0.00000
     16       2.8499      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025   0.180   0.166
 -0.368   0.054   0.004  -0.026  -0.024
 -0.025   0.004   0.000  -0.002  -0.002
  0.180  -0.026  -0.002   0.013   0.012
  0.166  -0.024  -0.002   0.012   0.011


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


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: 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      0.0973: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.54756    -2.56389     5.86914    -1.11065    -1.20720     7.85031
  Hartree     8.63464     7.45568     8.85370    -0.18028    -0.19595     1.27415
  E(xc)      -5.50470    -5.60795    -5.48543    -0.01626    -0.01768     0.11498
  Local     -20.17959   -13.96964   -21.33363     0.96332     1.04705    -6.80872
  n-local    -4.87134    -4.61666    -4.91870     0.04011     0.04359    -0.28349
  augment     0.21994     0.23204     0.21764     0.00191     0.00207    -0.01350
  Kinetic    15.77257    19.00562    15.17184     0.50911     0.55337    -3.59873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.37117    -0.05506    -1.61568     0.20725     0.22525    -1.46498
  in kB      -2.19686    -0.08822    -2.58861     0.33205     0.36090    -2.34716
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.192      -0.088      -2.584       0.331       0.362      -2.352

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.119E+02 -.182E+01 0.129E+02   -.119E+02 0.184E+01 -.130E+02   0.231E+01 -.355E+00 0.251E+01   0.272E-05 -.151E-05 0.776E-05
   -.119E+02 0.182E+01 -.129E+02   0.119E+02 -.184E+01 0.130E+02   -.231E+01 0.355E+00 -.251E+01   -.270E-05 0.151E-05 -.774E-05
 -----------------------------------------------------------------------------------------------
   -.190E-07 -.874E-10 -.205E-07   0.000E+00 0.000E+00 0.000E+00   -.185E-08 -.532E-09 -.215E-08   0.167E-07 -.512E-09 0.193E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69696      5.04660      4.67061         2.227626     -0.342568      2.421407
      5.30304      4.95340      5.32939        -2.227626      0.342568     -2.421407
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441928 eV

  energy  without entropy=       -6.48441928  energy(sigma->0) =       -6.48441928
 d Force = 0.5162148E-06[-0.501E-04, 0.511E-04]  d Energy = 0.2505598E-05-0.199E-05
 d Force = 0.8367353E-06[ 0.271E-03,-0.269E-03]  d Ewald  = 0.8367442E-06-0.883E-11
 


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


    POTLOK:  cpu time      0.1369: real time      0.1369


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484419  see above
  kinetic energy EKIN   =         0.002653
  kin. lattice  EKIN_LAT=         0.000000  (temperature   30.79 K)
  nose potential ES     =        -0.016860
  nose kinetic   EPS    =         0.015665
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482962 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.4574: real time      1.4597


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    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      0.1033: real time      0.1033
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3428: real time      0.3429

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9304384E-06  (-0.2692315E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.43184E-03    rms(broyden)= 0.42983E-03
  rms(prec ) = 0.53997E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281619
  -Hartree energ DENC   =       -24.94403958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598266
  PAW double counting   =        15.51567540      -15.55150446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703426
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441763 eV

  energy without entropy =       -6.48441763  energy(sigma->0) =       -6.48441763


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0313: real time      0.0313
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1305: real time      0.1305

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8326409E-06  (-0.6489194E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281619
  -Hartree energ DENC   =       -24.94403712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598154
  PAW double counting   =        15.51572267      -15.55155173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703646
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441847 eV

  energy without entropy =       -6.48441847  energy(sigma->0) =       -6.48441847


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4140     alpha+bet : -0.0552

 val. band max:       -9.6585182286   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064980576   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520201710
 Fermi energy:        -9.5845105196

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1804      0.00000
      4       0.8889      0.00000
      5       0.9019      0.00000
      6       1.3328      0.00000
      7       1.3497      0.00000
      8       1.3939      0.00000
      9       1.7329      0.00000
     10       2.2322      0.00000
     11       2.2438      0.00000
     12       2.6483      0.00000
     13       2.6697      0.00000
     14       2.7202      0.00000
     15       2.8205      0.00000
     16       2.8498      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026   0.179   0.167
 -0.368   0.054   0.004  -0.026  -0.024
 -0.026   0.004   0.000  -0.002  -0.002
  0.179  -0.026  -0.002   0.013   0.012
  0.167  -0.024  -0.002   0.012   0.011


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


    CHARGE:  cpu time      0.1368: real time      0.1369
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0856: real time      0.0857
    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       4.63246    -2.56188     5.78223    -1.12359    -1.20807     7.85596
  Hartree     8.64890     7.45601     8.83912    -0.18241    -0.19609     1.27508
  E(xc)      -5.50316    -5.60791    -5.48700    -0.01650    -0.01770     0.11509
  Local     -20.25404   -13.97140   -21.25742     0.97458     1.04780    -6.81364
  n-local    -4.87442    -4.61674    -4.91554     0.04058     0.04362    -0.28370
  augment     0.21979     0.23203     0.21780     0.00193     0.00207    -0.01351
  Kinetic    15.73333    19.00471    15.21200     0.51514     0.55377    -3.60136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.38740    -0.05543    -1.59907     0.20974     0.22542    -1.46607
  in kB      -2.22286    -0.08881    -2.56200     0.33605     0.36116    -2.34890
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.219      -0.089      -2.558       0.335       0.362      -2.353

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.119E+02 -.183E+01 0.128E+02   -.120E+02 0.185E+01 -.129E+02   0.232E+01 -.357E+00 0.250E+01   0.407E-04 -.745E-05 -.310E-04
   -.119E+02 0.183E+01 -.128E+02   0.120E+02 -.185E+01 0.129E+02   -.232E+01 0.357E+00 -.250E+01   -.407E-04 0.745E-05 0.310E-04
 -----------------------------------------------------------------------------------------------
   -.330E-07 0.338E-08 -.184E-07   0.000E+00 0.000E+00 0.000E+00   -.180E-08 -.163E-09 0.345E-08   0.112E-07 -.180E-08 0.117E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69520      5.04687      4.67228         2.240993     -0.344630      2.408752
      5.30480      4.95313      5.32772        -2.240993      0.344630     -2.408752
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441847 eV

  energy  without entropy=       -6.48441847  energy(sigma->0) =       -6.48441847
 d Force =-0.1087843E-05[-0.463E-04, 0.441E-04]  d Energy =-0.8105768E-06-0.277E-06
 d Force = 0.6930131E-06[ 0.235E-03,-0.234E-03]  d Ewald  = 0.6930164E-06-0.328E-11
 


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


    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  =        -6.484418  see above
  kinetic energy EKIN   =         0.002319
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.91 K)
  nose potential ES     =        -0.013402
  nose kinetic   EPS    =         0.012537
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482964 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.1389: real time      1.1410


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1058: real time      0.1058
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3472

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6335148E-06  (-0.2381825E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.39526E-03    rms(broyden)= 0.39306E-03
  rms(prec ) = 0.50185E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281561
  -Hartree energ DENC   =       -24.94402339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598073
  PAW double counting   =        15.51575962      -15.55158860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704739
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441700 eV

  energy without entropy =       -6.48441700  energy(sigma->0) =       -6.48441700


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8404089E-06  (-0.5659279E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281561
  -Hartree energ DENC   =       -24.94397971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597348
  PAW double counting   =        15.51572745      -15.55155630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441784 eV

  energy without entropy =       -6.48441784  energy(sigma->0) =       -6.48441784


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4143     alpha+bet : -0.0552

 val. band max:       -9.6585424004   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064078218   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521345786
 Fermi energy:        -9.5845418073

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1807      0.00000
      4       0.8889      0.00000
      5       0.9022      0.00000
      6       1.3316      0.00000
      7       1.3503      0.00000
      8       1.3934      0.00000
      9       1.7324      0.00000
     10       2.2315      0.00000
     11       2.2430      0.00000
     12       2.6480      0.00000
     13       2.6703      0.00000
     14       2.7205      0.00000
     15       2.8208      0.00000
     16       2.8486      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026   0.178   0.168
 -0.368   0.054   0.004  -0.026  -0.024
 -0.026   0.004   0.000  -0.002  -0.002
  0.178  -0.026  -0.002   0.013   0.012
  0.168  -0.024  -0.002   0.012   0.011


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


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0118: real time      0.0118
    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       4.71218    -2.56000     5.70063    -1.13574    -1.20874     7.86042
  Hartree     8.66212     7.45634     8.82560    -0.18438    -0.19620     1.27580
  E(xc)      -5.50202    -5.60788    -5.48815    -0.01667    -0.01770     0.11515
  Local     -20.32366   -13.97305   -21.18618     0.98512     1.04839    -6.81750
  n-local    -4.87728    -4.61681    -4.91262     0.04102     0.04365    -0.28386
  augment     0.21966     0.23203     0.21794     0.00196     0.00207    -0.01351
  Kinetic    15.69712    19.00386    15.24912     0.52072     0.55408    -3.60340
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.40214    -0.05577    -1.58392     0.21202     0.22554    -1.46690
  in kB      -2.24647    -0.08935    -2.53773     0.33970     0.36136    -2.35023
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.243      -0.089      -2.534       0.339       0.362      -2.354

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.120E+02 -.184E+01 0.128E+02   -.121E+02 0.186E+01 -.128E+02   0.234E+01 -.359E+00 0.249E+01   0.239E-04 -.460E-05 -.424E-04
   -.120E+02 0.184E+01 -.128E+02   0.121E+02 -.186E+01 0.128E+02   -.234E+01 0.359E+00 -.249E+01   -.239E-04 0.457E-05 0.424E-04
 -----------------------------------------------------------------------------------------------
   -.334E-07 0.484E-07 -.521E-07   0.000E+00 0.000E+00 0.000E+00   -.352E-08 0.100E-07 -.797E-08   0.268E-07 -.292E-07 0.362E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69355      5.04712      4.67385         2.253066     -0.346483      2.397231
      5.30645      4.95288      5.32615        -2.253066      0.346483     -2.397231
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441784 eV

  energy  without entropy=       -6.48441784  energy(sigma->0) =       -6.48441784
 d Force =-0.2257378E-05[-0.407E-04, 0.362E-04]  d Energy =-0.6257468E-06-0.163E-05
 d Force = 0.5739109E-06[ 0.207E-03,-0.206E-03]  d Ewald  = 0.5837581E-06-0.985E-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  =        -6.484418  see above
  kinetic energy EKIN   =         0.002057
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.87 K)
  nose potential ES     =        -0.010331
  nose kinetic   EPS    =         0.009725
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482968 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      0.0096
     LOOP+:  cpu time      1.1368: real time      1.1390


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2191994E-06  (-0.2128229E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.37281E-03    rms(broyden)= 0.37072E-03
  rms(prec ) = 0.47521E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281514
  -Hartree energ DENC   =       -24.94405015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598506
  PAW double counting   =        15.51593580      -15.55176490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702415
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441678 eV

  energy without entropy =       -6.48441678  energy(sigma->0) =       -6.48441678


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8577593E-06  (-0.5118890E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355563 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281514
  -Hartree energ DENC   =       -24.94392506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596548
  PAW double counting   =        15.51582873      -15.55165719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713118
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441764 eV

  energy without entropy =       -6.48441764  energy(sigma->0) =       -6.48441764


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4150     alpha+bet : -0.0552

 val. band max:       -9.6585655899   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063924782   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521731117
 Fermi energy:        -9.5845702316

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2064      0.00000
      3      -0.1813      0.00000
      4       0.8887      0.00000
      5       0.9020      0.00000
      6       1.3303      0.00000
      7       1.3499      0.00000
      8       1.3928      0.00000
      9       1.7318      0.00000
     10       2.2304      0.00000
     11       2.2420      0.00000
     12       2.6478      0.00000
     13       2.6702      0.00000
     14       2.7201      0.00000
     15       2.8199      0.00000
     16       2.8477      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.026   0.177   0.168
 -0.368   0.054   0.004  -0.026  -0.025
 -0.026   0.004   0.000  -0.002  -0.002
  0.177  -0.026  -0.002   0.012   0.012
  0.168  -0.025  -0.002   0.012   0.011


------------------------ 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      0.0133: real time      0.0133
    STRESS:  cpu time      0.0844: real time      0.0845
    FORHAR:  cpu time      0.0114: real time      0.0114
    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       4.78759    -2.55822     5.62344    -1.14723    -1.20927     7.86389
  Hartree     8.67462     7.45663     8.81282    -0.18624    -0.19628     1.27636
  E(xc)      -5.50093    -5.60784    -5.48925    -0.01684    -0.01771     0.11519
  Local     -20.38950   -13.97461   -21.11881     0.99508     1.04885    -6.82051
  n-local    -4.87999    -4.61688    -4.90987     0.04143     0.04367    -0.28398
  augment     0.21953     0.23202     0.21808     0.00198     0.00207    -0.01352
  Kinetic    15.66289    19.00309    15.28418     0.52597     0.55432    -3.60498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.41604    -0.05606    -1.56965     0.21416     0.22564    -1.46755
  in kB      -2.26875    -0.08982    -2.51486     0.34312     0.36151    -2.35128
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.266      -0.090      -2.512       0.343       0.362      -2.354

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.120E+02 -.185E+01 0.127E+02   -.121E+02 0.187E+01 -.128E+02   0.235E+01 -.361E+00 0.248E+01   0.782E-05 -.293E-05 -.498E-04
   -.120E+02 0.185E+01 -.127E+02   0.121E+02 -.187E+01 0.128E+02   -.235E+01 0.361E+00 -.248E+01   -.781E-05 0.290E-05 0.498E-04
 -----------------------------------------------------------------------------------------------
   -.156E-07 0.418E-07 -.276E-07   0.000E+00 0.000E+00 0.000E+00   -.449E-08 0.836E-08 -.603E-08   0.153E-07 -.283E-07 0.205E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69201      5.04736      4.67535         2.264437     -0.348232      2.386244
      5.30799      4.95264      5.32465        -2.264437      0.348232     -2.386244
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441764 eV

  energy  without entropy=       -6.48441764  energy(sigma->0) =       -6.48441764
 d Force =-0.2030403E-05[-0.365E-04, 0.324E-04]  d Energy =-0.2018490E-06-0.183E-05
 d Force = 0.4744383E-06[ 0.185E-03,-0.184E-03]  d Ewald  = 0.4744387E-06-0.348E-12
 


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


    POTLOK:  cpu time      0.1372: 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  =        -6.484418  see above
  kinetic energy EKIN   =         0.001852
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.49 K)
  nose potential ES     =        -0.007652
  nose kinetic   EPS    =         0.007247
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482971 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1337: real time      1.1358


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: 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      0.1045: real time      0.1045
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1061602E-06  (-0.1931464E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.36082E-03    rms(broyden)= 0.35888E-03
  rms(prec ) = 0.45990E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281475
  -Hartree energ DENC   =       -24.94406684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598779
  PAW double counting   =        15.51605037      -15.55187959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31700979
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441689 eV

  energy without entropy =       -6.48441689  energy(sigma->0) =       -6.48441689


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8568588E-06  (-0.4910229E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281475
  -Hartree energ DENC   =       -24.94396259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597166
  PAW double counting   =        15.51589561      -15.55172440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709919
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441774 eV

  energy without entropy =       -6.48441774  energy(sigma->0) =       -6.48441774


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4154     alpha+bet : -0.0552

 val. band max:       -9.6585495969   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063937486   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521558483
 Fermi energy:        -9.5845570160

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1818      0.00000
      4       0.8885      0.00000
      5       0.9018      0.00000
      6       1.3296      0.00000
      7       1.3494      0.00000
      8       1.3924      0.00000
      9       1.7316      0.00000
     10       2.2296      0.00000
     11       2.2415      0.00000
     12       2.6477      0.00000
     13       2.6700      0.00000
     14       2.7196      0.00000
     15       2.8192      0.00000
     16       2.8472      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026   0.176   0.169
 -0.368   0.054   0.004  -0.026  -0.025
 -0.026   0.004   0.000  -0.002  -0.002
  0.176  -0.026  -0.002   0.012   0.012
  0.169  -0.025  -0.002   0.012   0.011


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


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.85945    -2.55652     5.54989    -1.15817    -1.20966     7.86652
  Hartree     8.68652     7.45691     8.80063    -0.18801    -0.19635     1.27679
  E(xc)      -5.49990    -5.60783    -5.49032    -0.01700    -0.01772     0.11523
  Local     -20.45223   -13.97609   -21.05458     1.00457     1.04918    -6.82278
  n-local    -4.88255    -4.61694    -4.90722     0.04183     0.04368    -0.28408
  augment     0.21941     0.23202     0.21821     0.00199     0.00207    -0.01352
  Kinetic    15.63023    19.00228    15.31758     0.53098     0.55449    -3.60617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.42933    -0.05642    -1.55608     0.21619     0.22571    -1.46802
  in kB      -2.29004    -0.09039    -2.49311     0.34637     0.36162    -2.35203
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.287      -0.090      -2.490       0.346       0.362      -2.355

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.121E+02 -.186E+01 0.126E+02   -.122E+02 0.187E+01 -.127E+02   0.236E+01 -.363E+00 0.246E+01   0.153E-04 -.421E-05 -.386E-04
   -.121E+02 0.186E+01 -.126E+02   0.122E+02 -.187E+01 0.127E+02   -.236E+01 0.363E+00 -.246E+01   -.153E-04 0.419E-05 0.386E-04
 -----------------------------------------------------------------------------------------------
   -.146E-07 0.300E-07 -.222E-07   0.000E+00 0.000E+00 0.000E+00   -.223E-08 0.531E-08 -.170E-08   0.124E-07 -.218E-07 0.152E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69054      5.04758      4.67678         2.275217     -0.349890      2.375699
      5.30946      4.95242      5.32322        -2.275217      0.349890     -2.375699
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441774 eV

  energy  without entropy=       -6.48441774  energy(sigma->0) =       -6.48441774
 d Force =-0.1944879E-05[-0.332E-04, 0.293E-04]  d Energy = 0.1052596E-06-0.205E-05
 d Force = 0.3902390E-06[ 0.168E-03,-0.167E-03]  d Ewald  = 0.3902418E-06-0.280E-11
 


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


    POTLOK:  cpu time      0.1376: real time      0.1376


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484418  see above
  kinetic energy EKIN   =         0.001693
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.65 K)
  nose potential ES     =        -0.005368
  nose kinetic   EPS    =         0.005118
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482974 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0839: real time      0.0839
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1347: real time      1.1366


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0696
    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      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3470: real time      0.3472

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3418557E-06  (-0.1780442E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.33818E-03    rms(broyden)= 0.33625E-03
  rms(prec ) = 0.43225E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281443
  -Hartree energ DENC   =       -24.94404552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598448
  PAW double counting   =        15.51607298      -15.55190205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702797
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441723 eV

  energy without entropy =       -6.48441723  energy(sigma->0) =       -6.48441723


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: 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
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8156488E-06  (-0.4421663E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281443
  -Hartree energ DENC   =       -24.94401812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597947
  PAW double counting   =        15.51605711      -15.55188611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705125
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441804 eV

  energy without entropy =       -6.48441804  energy(sigma->0) =       -6.48441804


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4156     alpha+bet : -0.0552

 val. band max:       -9.6585256233   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063995732   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521260501
 Fermi energy:        -9.5845340992

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1820      0.00000
      4       0.8884      0.00000
      5       0.9015      0.00000
      6       1.3294      0.00000
      7       1.3492      0.00000
      8       1.3923      0.00000
      9       1.7318      0.00000
     10       2.2290      0.00000
     11       2.2413      0.00000
     12       2.6478      0.00000
     13       2.6699      0.00000
     14       2.7192      0.00000
     15       2.8188      0.00000
     16       2.8471      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026   0.176   0.170
 -0.368   0.054   0.004  -0.026  -0.025
 -0.026   0.004   0.000  -0.002  -0.002
  0.176  -0.026  -0.002   0.012   0.012
  0.170  -0.025  -0.002   0.012   0.011


------------------------ 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      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.92844    -2.55490     5.47927    -1.16868    -1.20994     7.86842
  Hartree     8.69794     7.45717     8.78892    -0.18972    -0.19639     1.27709
  E(xc)      -5.49892    -5.60781    -5.49134    -0.01715    -0.01772     0.11526
  Local     -20.51246   -13.97750   -20.99291     1.01368     1.04942    -6.82442
  n-local    -4.88502    -4.61699    -4.90469     0.04221     0.04369    -0.28414
  augment     0.21930     0.23202     0.21834     0.00201     0.00207    -0.01353
  Kinetic    15.59887    19.00153    15.34964     0.53579     0.55462    -3.60703
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.44210    -0.05674    -1.54304     0.21814     0.22576    -1.46836
  in kB      -2.31050    -0.09090    -2.47223     0.34950     0.36170    -2.35258
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.308      -0.091      -2.470       0.349       0.362      -2.355

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.122E+02 -.187E+01 0.126E+02   -.122E+02 0.188E+01 -.127E+02   0.237E+01 -.365E+00 0.245E+01   0.250E-04 -.575E-05 -.228E-04
   -.122E+02 0.187E+01 -.126E+02   0.122E+02 -.188E+01 0.127E+02   -.237E+01 0.365E+00 -.245E+01   -.250E-04 0.573E-05 0.228E-04
 -----------------------------------------------------------------------------------------------
   -.234E-08 0.276E-07 -.227E-08   0.000E+00 0.000E+00 0.000E+00   -.155E-08 0.544E-08 -.536E-09   0.380E-09 -.176E-07 0.202E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68914      5.04780      4.67816         2.285508     -0.351470      2.365572
      5.31086      4.95220      5.32184        -2.285508      0.351470     -2.365572
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441804 eV

  energy  without entropy=       -6.48441804  energy(sigma->0) =       -6.48441804
 d Force =-0.1834637E-05[-0.306E-04, 0.269E-04]  d Energy = 0.3006456E-06-0.214E-05
 d Force = 0.3178560E-06[ 0.155E-03,-0.154E-03]  d Ewald  = 0.3178557E-06 0.332E-12
 


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


    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  =        -6.484418  see above
  kinetic energy EKIN   =         0.001572
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.24 K)
  nose potential ES     =        -0.003481
  nose kinetic   EPS    =         0.003350
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482977 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      0.0096
     LOOP+:  cpu time      1.1384: real time      1.1404


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4205461E-06  (-0.1665672E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.32799E-03    rms(broyden)= 0.32612E-03
  rms(prec ) = 0.41871E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281417
  -Hartree energ DENC   =       -24.94402752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598153
  PAW double counting   =        15.51607195      -15.55190093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704329
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441765 eV

  energy without entropy =       -6.48441765  energy(sigma->0) =       -6.48441765


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7582212E-06  (-0.4039013E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281417
  -Hartree energ DENC   =       -24.94402051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597986
  PAW double counting   =        15.51608519      -15.55191417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704938
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441841 eV

  energy without entropy =       -6.48441841  energy(sigma->0) =       -6.48441841


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4156     alpha+bet : -0.0552

 val. band max:       -9.6585246877   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064053488   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521193390
 Fermi energy:        -9.5845325080

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1820      0.00000
      4       0.8884      0.00000
      5       0.9014      0.00000
      6       1.3295      0.00000
      7       1.3491      0.00000
      8       1.3923      0.00000
      9       1.7322      0.00000
     10       2.2288      0.00000
     11       2.2413      0.00000
     12       2.6480      0.00000
     13       2.6698      0.00000
     14       2.7189      0.00000
     15       2.8188      0.00000
     16       2.8472      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026   0.175   0.171
 -0.368   0.054   0.004  -0.026  -0.025
 -0.026   0.004   0.000  -0.002  -0.002
  0.175  -0.026  -0.002   0.012   0.012
  0.171  -0.025  -0.002   0.012   0.012


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.99520    -2.55332     5.41093    -1.17884    -1.21011     7.86968
  Hartree     8.70900     7.45743     8.77760    -0.19137    -0.19642     1.27729
  E(xc)      -5.49796    -5.60779    -5.49232    -0.01730    -0.01772     0.11527
  Local     -20.57074   -13.97888   -20.93325     1.02249     1.04958    -6.82551
  n-local    -4.88741    -4.61705    -4.90225     0.04257     0.04370    -0.28419
  augment     0.21919     0.23202     0.21846     0.00203     0.00207    -0.01353
  Kinetic    15.56854    19.00082    15.38068     0.54044     0.55470    -3.60761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.45443    -0.05702    -1.53041     0.22003     0.22579    -1.46860
  in kB      -2.33026    -0.09136    -2.45198     0.35253     0.36175    -2.35295
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.328      -0.091      -2.450       0.352       0.362      -2.355

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.122E+02 -.188E+01 0.125E+02   -.123E+02 0.189E+01 -.126E+02   0.238E+01 -.366E+00 0.244E+01   0.225E-04 -.545E-05 -.232E-04
   -.122E+02 0.188E+01 -.125E+02   0.123E+02 -.189E+01 0.126E+02   -.238E+01 0.366E+00 -.244E+01   -.225E-04 0.542E-05 0.232E-04
 -----------------------------------------------------------------------------------------------
   0.373E-08 0.401E-07 0.170E-08   0.000E+00 0.000E+00 0.000E+00   0.215E-09 0.763E-08 0.991E-09   -.470E-08 -.312E-07 -.114E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68779      5.04801      4.67950         2.295432     -0.352993      2.355719
      5.31221      4.95199      5.32050        -2.295432      0.352993     -2.355719
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441841 eV

  energy  without entropy=       -6.48441841  energy(sigma->0) =       -6.48441841
 d Force =-0.1705327E-05[-0.286E-04, 0.252E-04]  d Energy = 0.3631185E-06-0.207E-05
 d Force = 0.2545278E-06[ 0.145E-03,-0.144E-03]  d Ewald  = 0.2545286E-06-0.730E-12
 


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


    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  =        -6.484418  see above
  kinetic energy EKIN   =         0.001482
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.20 K)
  nose potential ES     =        -0.001993
  nose kinetic   EPS    =         0.001949
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482980 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      0.0834: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1326: real time      1.1347


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   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      0.1042: real time      0.1043
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3664428E-06  (-0.1582750E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.32036E-03    rms(broyden)= 0.31856E-03
  rms(prec ) = 0.40896E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281398
  -Hartree energ DENC   =       -24.94403052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598168
  PAW double counting   =        15.51610436      -15.55193336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704058
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441802 eV

  energy without entropy =       -6.48441802  energy(sigma->0) =       -6.48441802


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7151607E-06  (-0.3873458E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281398
  -Hartree energ DENC   =       -24.94402307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598028
  PAW double counting   =        15.51609461      -15.55192362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704733
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441873 eV

  energy without entropy =       -6.48441873  energy(sigma->0) =       -6.48441873


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4155     alpha+bet : -0.0552

 val. band max:       -9.6585236674   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064071764   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521164910
 Fermi energy:        -9.5845302361

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1818      0.00000
      4       0.8884      0.00000
      5       0.9012      0.00000
      6       1.3298      0.00000
      7       1.3493      0.00000
      8       1.3924      0.00000
      9       1.7328      0.00000
     10       2.2287      0.00000
     11       2.2415      0.00000
     12       2.6482      0.00000
     13       2.6698      0.00000
     14       2.7187      0.00000
     15       2.8190      0.00000
     16       2.8474      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.007
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.007  -0.001   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026   0.174   0.171
 -0.368   0.054   0.004  -0.025  -0.025
 -0.026   0.004   0.000  -0.002  -0.002
  0.174  -0.025  -0.002   0.012   0.012
  0.171  -0.025  -0.002   0.012   0.012


------------------------ 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      0.0115: 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       5.06029    -2.55179     5.34431    -1.18874    -1.21020     7.87035
  Hartree     8.71979     7.45769     8.76656    -0.19297    -0.19643     1.27740
  E(xc)      -5.49702    -5.60777    -5.49329    -0.01744    -0.01772     0.11528
  Local     -20.62757   -13.98021   -20.87508     1.03108     1.04965    -6.82610
  n-local    -4.88974    -4.61710    -4.89986     0.04293     0.04370    -0.28421
  augment     0.21907     0.23201     0.21858     0.00204     0.00207    -0.01353
  Kinetic    15.53897    19.00012    15.41096     0.54498     0.55474    -3.60791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.46646    -0.05731    -1.51808     0.22188     0.22581    -1.46872
  in kB      -2.34953    -0.09182    -2.43224     0.35549     0.36178    -2.35315
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.347      -0.092      -2.430       0.355       0.362      -2.355

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.123E+02 -.189E+01 0.125E+02   -.123E+02 0.190E+01 -.126E+02   0.239E+01 -.368E+00 0.243E+01   0.212E-04 -.517E-05 -.233E-04
   -.123E+02 0.189E+01 -.125E+02   0.123E+02 -.190E+01 0.126E+02   -.239E+01 0.368E+00 -.243E+01   -.212E-04 0.512E-05 0.233E-04
 -----------------------------------------------------------------------------------------------
   0.571E-08 0.481E-07 0.378E-08   0.000E+00 0.000E+00 0.000E+00   0.506E-09 0.844E-08 0.147E-08   -.708E-08 -.409E-07 -.137E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68648      5.04821      4.68082         2.305071     -0.354470      2.346063
      5.31352      4.95179      5.31918        -2.305071      0.354470     -2.346063
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441873 eV

  energy  without entropy=       -6.48441873  energy(sigma->0) =       -6.48441873
 d Force =-0.1646764E-05[-0.273E-04, 0.240E-04]  d Energy = 0.3233823E-06-0.197E-05
 d Force = 0.1979624E-06[ 0.137E-03,-0.137E-03]  d Ewald  = 0.1979607E-06 0.174E-11
 


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


    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  =        -6.484419  see above
  kinetic energy EKIN   =         0.001419
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.47 K)
  nose potential ES     =        -0.000906
  nose kinetic   EPS    =         0.000923
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482982 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.1320: real time      1.1341


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: 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      0.1044: real time      0.1045
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2900874E-06  (-0.1527690E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.31504E-03    rms(broyden)= 0.31328E-03
  rms(prec ) = 0.40192E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281383
  -Hartree energ DENC   =       -24.94403147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598163
  PAW double counting   =        15.51612896      -15.55195796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703973
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441831 eV

  energy without entropy =       -6.48441831  energy(sigma->0) =       -6.48441831


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




--------------------------------------- Iteration     57(   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) :-0.6799131E-06  (-0.3735839E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281383
  -Hartree energ DENC   =       -24.94402613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598066
  PAW double counting   =        15.51610861      -15.55193764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704475
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441899 eV

  energy without entropy =       -6.48441899  energy(sigma->0) =       -6.48441899


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4153     alpha+bet : -0.0552

 val. band max:       -9.6585223755   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064085462   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521138293
 Fermi energy:        -9.5845275736

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1817      0.00000
      4       0.8885      0.00000
      5       0.9012      0.00000
      6       1.3301      0.00000
      7       1.3495      0.00000
      8       1.3925      0.00000
      9       1.7334      0.00000
     10       2.2286      0.00000
     11       2.2418      0.00000
     12       2.6484      0.00000
     13       2.6698      0.00000
     14       2.7185      0.00000
     15       2.8194      0.00000
     16       2.8476      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026   0.174   0.172
 -0.368   0.054   0.004  -0.025  -0.025
 -0.026   0.004   0.000  -0.002  -0.002
  0.174  -0.025  -0.002   0.012   0.012
  0.172  -0.025  -0.002   0.012   0.012


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


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0851: real time      0.0852
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.12424    -2.55029     5.27886    -1.19847    -1.21020     7.87049
  Hartree     8.73039     7.45794     8.75571    -0.19455    -0.19643     1.27743
  E(xc)      -5.49609    -5.60774    -5.49424    -0.01758    -0.01772     0.11528
  Local     -20.68341   -13.98153   -20.81793     1.03952     1.04965    -6.82622
  n-local    -4.89203    -4.61716    -4.89752     0.04328     0.04370    -0.28422
  augment     0.21896     0.23201     0.21870     0.00206     0.00207    -0.01353
  Kinetic    15.50991    18.99944    15.44071     0.54944     0.55474    -3.60797
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.47829    -0.05759    -1.50597     0.22369     0.22581    -1.46874
  in kB      -2.36848    -0.09226    -2.41283     0.35839     0.36178    -2.35318
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.366      -0.092      -2.411       0.358       0.362      -2.355

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.123E+02 -.189E+01 0.124E+02   -.124E+02 0.191E+01 -.125E+02   0.240E+01 -.369E+00 0.242E+01   0.210E-04 -.504E-05 -.231E-04
   -.123E+02 0.189E+01 -.124E+02   0.124E+02 -.191E+01 0.125E+02   -.240E+01 0.369E+00 -.242E+01   -.210E-04 0.498E-05 0.231E-04
 -----------------------------------------------------------------------------------------------
   0.183E-07 0.671E-07 -.751E-09   0.000E+00 0.000E+00 0.000E+00   0.404E-08 0.117E-07 0.481E-09   -.130E-07 -.581E-07 -.113E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68519      5.04840      4.68211         2.314502     -0.355914      2.336538
      5.31481      4.95160      5.31789        -2.314502      0.355914     -2.336538
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441899 eV

  energy  without entropy=       -6.48441899  energy(sigma->0) =       -6.48441899
 d Force =-0.1618383E-05[-0.263E-04, 0.231E-04]  d Energy = 0.2548398E-06-0.187E-05
 d Force = 0.1462296E-06[ 0.133E-03,-0.132E-03]  d Ewald  = 0.1462284E-06 0.118E-11
 


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


    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  =        -6.484419  see above
  kinetic energy EKIN   =         0.001381
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.02 K)
  nose potential ES     =        -0.000221
  nose kinetic   EPS    =         0.000275
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482984 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0840: real time      0.0840
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1378: real time      1.1397


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    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) :-0.2041603E-06  (-0.1497549E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.31244E-03    rms(broyden)= 0.31070E-03
  rms(prec ) = 0.39827E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281373
  -Hartree energ DENC   =       -24.94403168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598152
  PAW double counting   =        15.51614468      -15.55197368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703952
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441851 eV

  energy without entropy =       -6.48441851  energy(sigma->0) =       -6.48441851


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0267: real time      0.0267
       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) :-0.6514186E-06  (-0.3643767E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281373
  -Hartree energ DENC   =       -24.94402685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598069
  PAW double counting   =        15.51611713      -15.55194616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704413
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441916 eV

  energy without entropy =       -6.48441916  energy(sigma->0) =       -6.48441916


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4151     alpha+bet : -0.0552

 val. band max:       -9.6585220660   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064075308   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521145352
 Fermi energy:        -9.5845260404

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1815      0.00000
      4       0.8885      0.00000
      5       0.9011      0.00000
      6       1.3304      0.00000
      7       1.3497      0.00000
      8       1.3927      0.00000
      9       1.7339      0.00000
     10       2.2286      0.00000
     11       2.2421      0.00000
     12       2.6486      0.00000
     13       2.6699      0.00000
     14       2.7184      0.00000
     15       2.8198      0.00000
     16       2.8478      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027   0.173   0.173
 -0.368   0.054   0.004  -0.025  -0.025
 -0.027   0.004   0.000  -0.002  -0.002
  0.173  -0.025  -0.002   0.012   0.012
  0.173  -0.025  -0.002   0.012   0.012


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


    CHARGE:  cpu time      0.1344: real time      0.1344
    FORLOC:  cpu time      0.0116: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0844: real time      0.0844
    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       5.18756    -2.54880     5.21405    -1.20810    -1.21012     7.87012
  Hartree     8.74088     7.45818     8.74496    -0.19612    -0.19642     1.27736
  E(xc)      -5.49517    -5.60772    -5.49517    -0.01772    -0.01772     0.11527
  Local     -20.73870   -13.98283   -20.76134     1.04787     1.04958    -6.82589
  n-local    -4.89430    -4.61721    -4.89519     0.04363     0.04370    -0.28420
  augment     0.21885     0.23201     0.21881     0.00207     0.00207    -0.01353
  Kinetic    15.48113    18.99876    15.47016     0.55386     0.55470    -3.60779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.49001    -0.05786    -1.49398     0.22549     0.22579    -1.46867
  in kB      -2.38725    -0.09271    -2.39361     0.36127     0.36176    -2.35307
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.385      -0.093      -2.391       0.361       0.362      -2.355

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+02 -.190E+01 0.124E+02   -.124E+02 0.191E+01 -.125E+02   0.241E+01 -.371E+00 0.241E+01   0.207E-04 -.494E-05 -.234E-04
   -.124E+02 0.190E+01 -.124E+02   0.124E+02 -.191E+01 0.125E+02   -.241E+01 0.371E+00 -.241E+01   -.207E-04 0.485E-05 0.234E-04
 -----------------------------------------------------------------------------------------------
   0.498E-08 0.107E-06 0.218E-08   0.000E+00 0.000E+00 0.000E+00   -.292E-09 0.194E-07 0.156E-08   -.897E-08 -.877E-07 0.119E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68393      5.04860      4.68340         2.323803     -0.357337      2.327068
      5.31607      4.95140      5.31660        -2.323803      0.357337     -2.327068
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441916 eV

  energy  without entropy=       -6.48441916  energy(sigma->0) =       -6.48441916
 d Force =-0.1605491E-05[-0.258E-04, 0.226E-04]  d Energy = 0.1756658E-06-0.178E-05
 d Force = 0.9764868E-07[ 0.130E-03,-0.130E-03]  d Ewald  = 0.9764788E-07 0.799E-12
 


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


    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  =        -6.484419  see above
  kinetic energy EKIN   =         0.001364
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.83 K)
  nose potential ES     =         0.000061
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482986 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.1317: real time      1.1336


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    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      0.1027: real time      0.1027
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3435: real time      0.3436

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1133871E-06  (-0.1491003E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.31217E-03    rms(broyden)= 0.31043E-03
  rms(prec ) = 0.39759E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281368
  -Hartree energ DENC   =       -24.94403212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598148
  PAW double counting   =        15.51615336      -15.55198237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703909
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441862 eV

  energy without entropy =       -6.48441862  energy(sigma->0) =       -6.48441862


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: 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      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6322469E-06  (-0.3608708E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281368
  -Hartree energ DENC   =       -24.94402594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598046
  PAW double counting   =        15.51612248      -15.55195150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704487
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441926 eV

  energy without entropy =       -6.48441926  energy(sigma->0) =       -6.48441926


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4149     alpha+bet : -0.0552

 val. band max:       -9.6585224336   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064042284   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521182052
 Fermi energy:        -9.5845254679

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1813      0.00000
      4       0.8886      0.00000
      5       0.9010      0.00000
      6       1.3306      0.00000
      7       1.3499      0.00000
      8       1.3928      0.00000
      9       1.7344      0.00000
     10       2.2285      0.00000
     11       2.2423      0.00000
     12       2.6488      0.00000
     13       2.6699      0.00000
     14       2.7183      0.00000
     15       2.8201      0.00000
     16       2.8480      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027   0.172   0.173
 -0.368   0.054   0.004  -0.025  -0.025
 -0.027   0.004   0.000  -0.002  -0.002
  0.172  -0.025  -0.002   0.012   0.012
  0.173  -0.025  -0.002   0.012   0.012


------------------------ 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      0.0928: real time      0.0928
    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       5.25074    -2.54731     5.14939    -1.21771    -1.20996     7.86923
  Hartree     8.75136     7.45843     8.73425    -0.19767    -0.19640     1.27722
  E(xc)      -5.49425    -5.60770    -5.49611    -0.01786    -0.01772     0.11526
  Local     -20.79387   -13.98413   -20.70488     1.05620     1.04944    -6.82512
  n-local    -4.89656    -4.61727    -4.89288     0.04398     0.04369    -0.28417
  augment     0.21874     0.23201     0.21893     0.00209     0.00208    -0.01353
  Kinetic    15.45241    18.99808    15.49956     0.55826     0.55462    -3.60738
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.50170    -0.05814    -1.48201     0.22728     0.22576    -1.46850
  in kB      -2.40599    -0.09315    -2.37444     0.36414     0.36171    -2.35280
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.404      -0.093      -2.372       0.364       0.362      -2.355

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+02 -.191E+01 0.123E+02   -.125E+02 0.192E+01 -.124E+02   0.242E+01 -.372E+00 0.240E+01   0.205E-04 -.489E-05 -.239E-04
   -.124E+02 0.191E+01 -.123E+02   0.125E+02 -.192E+01 0.124E+02   -.242E+01 0.372E+00 -.240E+01   -.205E-04 0.475E-05 0.239E-04
 -----------------------------------------------------------------------------------------------
   0.154E-07 0.178E-06 -.754E-08   0.000E+00 0.000E+00 0.000E+00   0.229E-08 0.329E-07 -.455E-10   -.150E-07 -.139E-06 0.734E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68267      5.04879      4.68469         2.333050     -0.358750      2.317579
      5.31733      4.95121      5.31531        -2.333050      0.358750     -2.317579
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441926 eV

  energy  without entropy=       -6.48441926  energy(sigma->0) =       -6.48441926
 d Force =-0.1614680E-05[-0.258E-04, 0.225E-04]  d Energy = 0.9421542E-07-0.171E-05
 d Force = 0.5069058E-07[ 0.129E-03,-0.129E-03]  d Ewald  = 0.5068751E-07 0.307E-11
 


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


    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  =        -6.484419  see above
  kinetic energy EKIN   =         0.001369
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.88 K)
  nose potential ES     =        -0.000059
  nose kinetic   EPS    =         0.000122
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482988 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1402: real time      1.1421


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0307
       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      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3476: real time      0.3479

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1558285E-05  (-0.1142534E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.26490E-04    rms(broyden)= 0.26361E-04
  rms(prec ) = 0.62182E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281368
  -Hartree energ DENC   =       -24.94403024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598036
  PAW double counting   =        15.51614716      -15.55197616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704140
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48442018 eV

  energy without entropy =       -6.48442018  energy(sigma->0) =       -6.48442018


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1297: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5675345E-06  (-0.5707044E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281368
  -Hartree energ DENC   =       -24.94402833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597977
  PAW double counting   =        15.51614179      -15.55197079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704330
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48442075 eV

  energy without entropy =       -6.48442075  energy(sigma->0) =       -6.48442075


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4147     alpha+bet : -0.0552

 val. band max:       -9.6585216477   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064859194   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520357283
 Fermi energy:        -9.5845219720

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1810      0.00000
      4       0.8886      0.00000
      5       0.9007      0.00000
      6       1.3314      0.00000
      7       1.3497      0.00000
      8       1.3933      0.00000
      9       1.7354      0.00000
     10       2.2288      0.00000
     11       2.2430      0.00000
     12       2.6492      0.00000
     13       2.6697      0.00000
     14       2.7179      0.00000
     15       2.8204      0.00000
     16       2.8485      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.008  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027   0.172   0.174
 -0.368   0.054   0.004  -0.025  -0.025
 -0.027   0.004   0.000  -0.002  -0.002
  0.172  -0.025  -0.002   0.012   0.012
  0.174  -0.025  -0.002   0.012   0.012


------------------------ 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      0.0134: real time      0.0135
    STRESS:  cpu time      0.0842: real time      0.0842
    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       5.31426    -2.54582     5.08437    -1.22736    -1.20971     7.86783
  Hartree     8.76176     7.45867     8.72359    -0.19922    -0.19636     1.27699
  E(xc)      -5.49353    -5.60768    -5.49685    -0.01797    -0.01772     0.11524
  Local     -20.84912   -13.98542   -20.64832     1.06454     1.04923    -6.82391
  n-local    -4.89881    -4.61732    -4.89058     0.04432     0.04368    -0.28412
  augment     0.21863     0.23201     0.21904     0.00210     0.00208    -0.01353
  Kinetic    15.42398    18.99741    15.52866     0.56262     0.55451    -3.60675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.51310    -0.05841    -1.47034     0.22902     0.22572    -1.46825
  in kB      -2.42425    -0.09358    -2.35575     0.36693     0.36165    -2.35239
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.422      -0.094      -2.353       0.367       0.362      -2.355

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+02 -.192E+01 0.123E+02   -.125E+02 0.193E+01 -.124E+02   0.243E+01 -.374E+00 0.239E+01   -.822E-05 0.107E-06 0.881E-05
   -.125E+02 0.192E+01 -.123E+02   0.125E+02 -.193E+01 0.124E+02   -.243E+01 0.374E+00 -.239E+01   0.823E-05 -.680E-07 -.882E-05
 -----------------------------------------------------------------------------------------------
   -.282E-08 -.349E-07 0.722E-08   0.000E+00 0.000E+00 0.000E+00   -.266E-08 -.138E-07 0.130E-08   0.494E-08 0.387E-07 -.630E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68141      5.04898      4.68599         2.342001     -0.360117      2.308321
      5.31859      4.95102      5.31401        -2.342001      0.360117     -2.308321
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48442075 eV

  energy  without entropy=       -6.48442075  energy(sigma->0) =       -6.48442075
 d Force =-0.8224253E-06[-0.244E-04, 0.228E-04]  d Energy = 0.1493572E-05-0.232E-05
 d Force = 0.3897428E-08[ 0.131E-03,-0.131E-03]  d Ewald  = 0.3895755E-08 0.167E-11
 


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


    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  =        -6.484421  see above
  kinetic energy EKIN   =         0.001396
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.20 K)
  nose potential ES     =        -0.000582
  nose kinetic   EPS    =         0.000617
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482990 eV

  maximum distance moved by ions :      0.18E-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      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1420: real time      1.1449


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1085
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3534: real time      0.3536

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1059563E-05  (-0.1542129E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.33415E-03    rms(broyden)= 0.33274E-03
  rms(prec ) = 0.40493E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281372
  -Hartree energ DENC   =       -24.94402668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597911
  PAW double counting   =        15.51612528      -15.55195431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48442124 eV

  energy without entropy =       -6.48442124  energy(sigma->0) =       -6.48442124


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




--------------------------------------- Iteration     61(   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
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5981076E-06  (-0.4202410E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281372
  -Hartree energ DENC   =       -24.94398180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597233
  PAW double counting   =        15.51604930      -15.55187815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708367
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48442184 eV

  energy without entropy =       -6.48442184  energy(sigma->0) =       -6.48442184


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4133     alpha+bet : -0.0552

 val. band max:       -9.6585418371   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2066224878   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519193494
 Fermi energy:        -9.5845234380

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2066      0.00000
      3      -0.1796      0.00000
      4       0.8889      0.00000
      5       0.9005      0.00000
      6       1.3342      0.00000
      7       1.3500      0.00000
      8       1.3950      0.00000
      9       1.7376      0.00000
     10       2.2307      0.00000
     11       2.2456      0.00000
     12       2.6500      0.00000
     13       2.6692      0.00000
     14       2.7182      0.00000
     15       2.8211      0.00000
     16       2.8516      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027   0.171   0.175
 -0.368   0.054   0.004  -0.025  -0.026
 -0.027   0.004   0.000  -0.002  -0.002
  0.171  -0.025  -0.002   0.012   0.012
  0.175  -0.026  -0.002   0.012   0.012


------------------------ 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      0.0838: 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       5.37867    -2.54431     5.01845    -1.23715    -1.20938     7.86588
  Hartree     8.77255     7.45893     8.71257    -0.20083    -0.19630     1.27667
  E(xc)      -5.49236    -5.60765    -5.49803    -0.01815    -0.01771     0.11521
  Local     -20.90557   -13.98675   -20.59057     1.07306     1.04894    -6.82222
  n-local    -4.90116    -4.61738    -4.88819     0.04468     0.04367    -0.28405
  augment     0.21851     0.23201     0.21916     0.00212     0.00208    -0.01352
  Kinetic    15.39433    18.99675    15.55904     0.56716     0.55436    -3.60585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.52529    -0.05866    -1.45783     0.23089     0.22566    -1.46788
  in kB      -2.44378    -0.09398    -2.33571     0.36993     0.36155    -2.35181
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.442      -0.094      -2.333       0.370       0.362      -2.354

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+02 -.192E+01 0.122E+02   -.126E+02 0.194E+01 -.123E+02   0.244E+01 -.375E+00 0.238E+01   0.117E-04 -.284E-05 -.350E-04
   -.125E+02 0.192E+01 -.122E+02   0.126E+02 -.194E+01 0.123E+02   -.244E+01 0.375E+00 -.238E+01   -.117E-04 0.282E-05 0.350E-04
 -----------------------------------------------------------------------------------------------
   -.421E-08 0.234E-07 -.965E-08   0.000E+00 0.000E+00 0.000E+00   0.657E-09 0.750E-08 -.137E-08   0.118E-08 -.260E-07 0.655E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68014      5.04918      4.68732         2.351709     -0.361598      2.298217
      5.31986      4.95082      5.31268        -2.351709      0.361598     -2.298217
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48442184 eV

  energy  without entropy=       -6.48442184  energy(sigma->0) =       -6.48442184
 d Force =-0.9477528E-06[-0.270E-04, 0.251E-04]  d Energy = 0.1090136E-05-0.204E-05
 d Force =-0.4423392E-07[ 0.134E-03,-0.135E-03]  d Ewald  =-0.4423593E-07 0.201E-11
 


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


    POTLOK:  cpu time      0.1368: real time      0.1368


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484422  see above
  kinetic energy EKIN   =         0.001446
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.78 K)
  nose potential ES     =        -0.001508
  nose kinetic   EPS    =         0.001492
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482992 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      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.1408: real time      1.1431


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0682
    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      0.1034: real time      0.1034
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3426: real time      0.3427

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6187247E-06  (-0.1617704E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355574 magnetization 

 Broyden mixing:
  rms(total) = 0.31716E-03    rms(broyden)= 0.31535E-03
  rms(prec ) = 0.40027E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281382
  -Hartree energ DENC   =       -24.94404949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598287
  PAW double counting   =        15.51616993      -15.55199908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702509
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48442062 eV

  energy without entropy =       -6.48442062  energy(sigma->0) =       -6.48442062


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1239: real time      0.1240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5317278E-06  (-0.4237311E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281382
  -Hartree energ DENC   =       -24.94408351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598771
  PAW double counting   =        15.51617690      -15.55200617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31699633
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48442115 eV

  energy without entropy =       -6.48442115  energy(sigma->0) =       -6.48442115


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4125     alpha+bet : -0.0552

 val. band max:       -9.6584981664   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2065248264   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519733399
 Fermi energy:        -9.5844818636

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1790      0.00000
      4       0.8893      0.00000
      5       0.9008      0.00000
      6       1.3350      0.00000
      7       1.3516      0.00000
      8       1.3953      0.00000
      9       1.7387      0.00000
     10       2.2314      0.00000
     11       2.2462      0.00000
     12       2.6503      0.00000
     13       2.6700      0.00000
     14       2.7186      0.00000
     15       2.8236      0.00000
     16       2.8513      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027   0.170   0.176
 -0.368   0.054   0.004  -0.025  -0.026
 -0.027   0.004   0.000  -0.002  -0.002
  0.170  -0.025  -0.002   0.011   0.012
  0.176  -0.026  -0.002   0.012   0.012


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


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0964: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.44444    -2.54276     4.95114    -1.24714    -1.20895     7.86334
  Hartree     8.78346     7.45917     8.70137    -0.20245    -0.19623     1.27626
  E(xc)      -5.49144    -5.60764    -5.49901    -0.01830    -0.01771     0.11517
  Local     -20.96301   -13.98809   -20.53174     1.08172     1.04857    -6.82000
  n-local    -4.90350    -4.61742    -4.88577     0.04504     0.04366    -0.28396
  augment     0.21839     0.23200     0.21927     0.00214     0.00208    -0.01352
  Kinetic    15.36432    18.99599    15.58967     0.57174     0.55416    -3.60467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.53759    -0.05900    -1.44533     0.23275     0.22558    -1.46739
  in kB      -2.46350    -0.09454    -2.31567     0.37291     0.36142    -2.35101
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.461      -0.094      -2.313       0.373       0.362      -2.353

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.126E+02 -.193E+01 0.122E+02   -.126E+02 0.194E+01 -.123E+02   0.245E+01 -.377E+00 0.237E+01   0.401E-04 -.755E-05 -.184E-04
   -.126E+02 0.193E+01 -.122E+02   0.126E+02 -.194E+01 0.123E+02   -.245E+01 0.377E+00 -.237E+01   -.401E-04 0.756E-05 0.184E-04
 -----------------------------------------------------------------------------------------------
   0.360E-08 -.967E-08 0.202E-08   0.000E+00 0.000E+00 0.000E+00   0.712E-09 -.215E-08 -.172E-09   -.152E-08 0.120E-07 -.331E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67884      5.04937      4.68868         2.361183     -0.363047      2.288218
      5.32116      4.95063      5.31132        -2.361183      0.363047     -2.288218
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48442115 eV

  energy  without entropy=       -6.48442115  energy(sigma->0) =       -6.48442115
 d Force =-0.1880871E-05[-0.280E-04, 0.243E-04]  d Energy =-0.6851046E-06-0.120E-05
 d Force =-0.9522396E-07[ 0.140E-03,-0.140E-03]  d Ewald  =-0.9522945E-07 0.549E-11
 


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


    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  =        -6.484421  see above
  kinetic energy EKIN   =         0.001520
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.64 K)
  nose potential ES     =        -0.002835
  nose kinetic   EPS    =         0.002743
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482992 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 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      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1280: real time      1.1302


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    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      0.1024: real time      0.1024
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3426: real time      0.3427

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1146819E-05  (-0.1713188E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.33070E-03    rms(broyden)= 0.32884E-03
  rms(prec ) = 0.41845E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281398
  -Hartree energ DENC   =       -24.94400448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597630
  PAW double counting   =        15.51602521      -15.55185410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706281
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441948 eV

  energy without entropy =       -6.48441948  energy(sigma->0) =       -6.48441948


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: 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      0.1251: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5714933E-06  (-0.4296229E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281398
  -Hartree energ DENC   =       -24.94396610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597055
  PAW double counting   =        15.51595415      -15.55178296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709610
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48442005 eV

  energy without entropy =       -6.48442005  energy(sigma->0) =       -6.48442005


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4127     alpha+bet : -0.0552

 val. band max:       -9.6585480487   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063964990   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521515498
 Fermi energy:        -9.5845375505

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1792      0.00000
      4       0.8893      0.00000
      5       0.9010      0.00000
      6       1.3337      0.00000
      7       1.3525      0.00000
      8       1.3948      0.00000
      9       1.7386      0.00000
     10       2.2305      0.00000
     11       2.2454      0.00000
     12       2.6503      0.00000
     13       2.6708      0.00000
     14       2.7186      0.00000
     15       2.8241      0.00000
     16       2.8503      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027   0.169   0.176
 -0.368   0.054   0.004  -0.025  -0.026
 -0.027   0.004   0.000  -0.002  -0.002
  0.169  -0.025  -0.002   0.011   0.012
  0.176  -0.026  -0.002   0.012   0.012


------------------------ 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      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.51211    -2.54118     4.88188    -1.25741    -1.20842     7.86014
  Hartree     8.79470     7.45946     8.68989    -0.20412    -0.19615     1.27574
  E(xc)      -5.49043    -5.60760    -5.50000    -0.01845    -0.01770     0.11512
  Local     -21.02213   -13.98949   -20.47127     1.09064     1.04811    -6.81724
  n-local    -4.90594    -4.61749    -4.88330     0.04541     0.04364    -0.28384
  augment     0.21827     0.23200     0.21939     0.00215     0.00208    -0.01351
  Kinetic    15.33357    18.99531    15.62122     0.57647     0.55392    -3.60320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.55010    -0.05925    -1.43244     0.23470     0.22548    -1.46679
  in kB      -2.48354    -0.09493    -2.29503     0.37602     0.36126    -2.35006
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.481      -0.095      -2.292       0.376       0.362      -2.353

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.126E+02 -.194E+01 0.121E+02   -.127E+02 0.195E+01 -.122E+02   0.246E+01 -.378E+00 0.236E+01   0.130E-04 -.279E-05 -.417E-04
   -.126E+02 0.194E+01 -.121E+02   0.127E+02 -.195E+01 0.122E+02   -.246E+01 0.378E+00 -.236E+01   -.130E-04 0.281E-05 0.417E-04
 -----------------------------------------------------------------------------------------------
   -.254E-08 -.206E-07 -.156E-08   0.000E+00 0.000E+00 0.000E+00   -.444E-10 -.422E-08 -.258E-09   0.226E-08 0.135E-07 0.460E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67752      5.04958      4.69008         2.370960     -0.364530      2.277882
      5.32248      4.95042      5.30992        -2.370960      0.364530     -2.277882
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48442005 eV

  energy  without entropy=       -6.48442005  energy(sigma->0) =       -6.48442005
 d Force =-0.1937890E-05[-0.297E-04, 0.259E-04]  d Energy =-0.1107053E-05-0.831E-06
 d Force =-0.1507931E-06[ 0.148E-03,-0.149E-03]  d Ewald  =-0.1606387E-06 0.985E-08
 


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


    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  =        -6.484420  see above
  kinetic energy EKIN   =         0.001624
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.84 K)
  nose potential ES     =        -0.004562
  nose kinetic   EPS    =         0.004366
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482993 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.1292: real time      1.1317


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    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      0.1038: real time      0.1038
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9998512E-06  (-0.1843586E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.34606E-03    rms(broyden)= 0.34414E-03
  rms(prec ) = 0.43840E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281419
  -Hartree energ DENC   =       -24.94404990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598383
  PAW double counting   =        15.51611850      -15.55194762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702391
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441848 eV

  energy without entropy =       -6.48441848  energy(sigma->0) =       -6.48441848


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    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      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6488512E-06  (-0.4575987E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281419
  -Hartree energ DENC   =       -24.94396069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596995
  PAW double counting   =        15.51600246      -15.55183111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710035
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441912 eV

  energy without entropy =       -6.48441912  energy(sigma->0) =       -6.48441912


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4133     alpha+bet : -0.0552

 val. band max:       -9.6585501741   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063513935   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521987806
 Fermi energy:        -9.5845453700

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2064      0.00000
      3      -0.1799      0.00000
      4       0.8891      0.00000
      5       0.9009      0.00000
      6       1.3323      0.00000
      7       1.3524      0.00000
      8       1.3941      0.00000
      9       1.7381      0.00000
     10       2.2293      0.00000
     11       2.2443      0.00000
     12       2.6501      0.00000
     13       2.6708      0.00000
     14       2.7182      0.00000
     15       2.8233      0.00000
     16       2.8493      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027   0.168   0.177
 -0.368   0.054   0.004  -0.025  -0.026
 -0.027   0.004   0.000  -0.002  -0.002
  0.168  -0.025  -0.002   0.011   0.012
  0.177  -0.026  -0.002   0.012   0.012


------------------------ 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      0.0132: 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      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.58228    -2.53953     4.81007    -1.26806    -1.20778     7.85621
  Hartree     8.80634     7.45973     8.67798    -0.20585    -0.19604     1.27510
  E(xc)      -5.48940    -5.60758    -5.50105    -0.01860    -0.01769     0.11506
  Local     -21.08342   -13.99092   -20.40855     1.09988     1.04755    -6.81383
  n-local    -4.90845    -4.61755    -4.88072     0.04580     0.04361    -0.28370
  augment     0.21815     0.23200     0.21951     0.00217     0.00208    -0.01350
  Kinetic    15.30164    18.99457    15.65389     0.58136     0.55362    -3.60140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.56313    -0.05954    -1.41914     0.23668     0.22536    -1.46605
  in kB      -2.50441    -0.09539    -2.27371     0.37921     0.36107    -2.34888
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.502      -0.095      -2.271       0.379       0.361      -2.352

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+02 -.195E+01 0.121E+02   -.128E+02 0.196E+01 -.121E+02   0.247E+01 -.380E+00 0.235E+01   0.126E-04 -.331E-05 -.418E-04
   -.127E+02 0.195E+01 -.121E+02   0.128E+02 -.196E+01 0.121E+02   -.247E+01 0.380E+00 -.235E+01   -.126E-04 0.333E-05 0.418E-04
 -----------------------------------------------------------------------------------------------
   -.233E-08 -.369E-07 0.532E-09   0.000E+00 0.000E+00 0.000E+00   -.423E-09 -.748E-08 -.176E-09   0.194E-08 0.239E-07 -.128E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67615      5.04978      4.69155         2.381035     -0.366062      2.267090
      5.32385      4.95022      5.30845        -2.381035      0.366062     -2.267090
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441912 eV

  energy  without entropy=       -6.48441912  energy(sigma->0) =       -6.48441912
 d Force =-0.2115125E-05[-0.320E-04, 0.278E-04]  d Energy =-0.9224933E-06-0.119E-05
 d Force =-0.2129040E-06[ 0.160E-03,-0.160E-03]  d Ewald  =-0.2129103E-06 0.632E-11
 


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


    POTLOK:  cpu time      0.1401: real time      0.1401


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484419  see above
  kinetic energy EKIN   =         0.001761
  kin. lattice  EKIN_LAT=         0.000000  (temperature   20.43 K)
  nose potential ES     =        -0.006687
  nose kinetic   EPS    =         0.006353
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482993 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 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      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1348: real time      1.1370


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0485: real time      0.0485
     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      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9432822E-06  (-0.2014505E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.36576E-03    rms(broyden)= 0.36378E-03
  rms(prec ) = 0.46332E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281447
  -Hartree energ DENC   =       -24.94404987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598438
  PAW double counting   =        15.51606615      -15.55189527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702382
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441753 eV

  energy without entropy =       -6.48441753  energy(sigma->0) =       -6.48441753


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7509178E-06  (-0.5017310E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281447
  -Hartree energ DENC   =       -24.94392113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596447
  PAW double counting   =        15.51591000      -15.55173844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713409
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441828 eV

  energy without entropy =       -6.48441828  energy(sigma->0) =       -6.48441828


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4140     alpha+bet : -0.0552

 val. band max:       -9.6585670474   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063186437   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522484038
 Fermi energy:        -9.5845667806

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2063      0.00000
      3      -0.1805      0.00000
      4       0.8889      0.00000
      5       0.9007      0.00000
      6       1.3311      0.00000
      7       1.3521      0.00000
      8       1.3935      0.00000
      9       1.7376      0.00000
     10       2.2281      0.00000
     11       2.2433      0.00000
     12       2.6499      0.00000
     13       2.6707      0.00000
     14       2.7177      0.00000
     15       2.8224      0.00000
     16       2.8485      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.027   0.168   0.178
 -0.368   0.054   0.004  -0.024  -0.026
 -0.027   0.004   0.000  -0.002  -0.002
  0.168  -0.024  -0.002   0.011   0.012
  0.178  -0.026  -0.002   0.012   0.013


------------------------ 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      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0964: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.65559    -2.53781     4.73504    -1.27919    -1.20700     7.85143
  Hartree     8.81851     7.46001     8.66554    -0.20766    -0.19591     1.27432
  E(xc)      -5.48832    -5.60754    -5.50215    -0.01877    -0.01767     0.11498
  Local     -21.14746   -13.99243   -20.34303     1.10953     1.04688    -6.80968
  n-local    -4.91108    -4.61761    -4.87803     0.04620     0.04359    -0.28353
  augment     0.21801     0.23200     0.21963     0.00219     0.00208    -0.01349
  Kinetic    15.26829    18.99380    15.68804     0.58646     0.55326    -3.59920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.57671    -0.05984    -1.40521     0.23876     0.22522    -1.46516
  in kB      -2.52617    -0.09588    -2.25140     0.38253     0.36084    -2.34745
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.523      -0.096      -2.248       0.382       0.361      -2.350

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+02 -.196E+01 0.120E+02   -.128E+02 0.197E+01 -.121E+02   0.248E+01 -.381E+00 0.234E+01   0.474E-05 -.243E-05 -.515E-04
   -.127E+02 0.196E+01 -.120E+02   0.128E+02 -.197E+01 0.121E+02   -.248E+01 0.381E+00 -.234E+01   -.474E-05 0.245E-05 0.515E-04
 -----------------------------------------------------------------------------------------------
   -.275E-08 -.309E-07 0.293E-09   0.000E+00 0.000E+00 0.000E+00   -.280E-09 -.585E-08 -.126E-09   0.249E-08 0.221E-07 -.960E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67473      5.05000      4.69309         2.391529     -0.367657      2.255761
      5.32527      4.95000      5.30691        -2.391529      0.367657     -2.255761
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441828 eV

  energy  without entropy=       -6.48441828  energy(sigma->0) =       -6.48441828
 d Force =-0.2354857E-05[-0.351E-04, 0.303E-04]  d Energy =-0.8412156E-06-0.151E-05
 d Force =-0.2839080E-06[ 0.174E-03,-0.175E-03]  d Ewald  =-0.2839150E-06 0.697E-11
 


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


    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  =        -6.484418  see above
  kinetic energy EKIN   =         0.001939
  kin. lattice  EKIN_LAT=         0.000000  (temperature   22.50 K)
  nose potential ES     =        -0.009209
  nose kinetic   EPS    =         0.008695
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482993 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.1319: real time      1.1341


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3424: real time      0.3424

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1012485E-05  (-0.2235153E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.38944E-03    rms(broyden)= 0.38739E-03
  rms(prec ) = 0.49319E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281484
  -Hartree energ DENC   =       -24.94405998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598637
  PAW double counting   =        15.51603546      -15.55186464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701499
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441652 eV

  energy without entropy =       -6.48441652  energy(sigma->0) =       -6.48441652


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    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      0.1241: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8592204E-06  (-0.5614053E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281484
  -Hartree energ DENC   =       -24.94391611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596419
  PAW double counting   =        15.51583697      -15.55166541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713829
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441738 eV

  energy without entropy =       -6.48441738  energy(sigma->0) =       -6.48441738


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4145     alpha+bet : -0.0552

 val. band max:       -9.6585691449   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062849382   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522842067
 Fermi energy:        -9.5845727445

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2063      0.00000
      3      -0.1810      0.00000
      4       0.8888      0.00000
      5       0.9005      0.00000
      6       1.3300      0.00000
      7       1.3518      0.00000
      8       1.3929      0.00000
      9       1.7373      0.00000
     10       2.2271      0.00000
     11       2.2425      0.00000
     12       2.6499      0.00000
     13       2.6707      0.00000
     14       2.7173      0.00000
     15       2.8215      0.00000
     16       2.8479      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.027   0.167   0.179
 -0.368   0.054   0.004  -0.024  -0.026
 -0.027   0.004   0.000  -0.002  -0.002
  0.167  -0.024  -0.002   0.011   0.012
  0.179  -0.026  -0.002   0.012   0.013


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


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0858: real time      0.0858
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       5.73276    -2.53601     4.65607    -1.29090    -1.20606     7.84565
  Hartree     8.83131     7.46032     8.65244    -0.20956    -0.19576     1.27338
  E(xc)      -5.48718    -5.60752    -5.50331    -0.01894    -0.01766     0.11490
  Local     -21.21486   -13.99401   -20.27405     1.11968     1.04606    -6.80466
  n-local    -4.91385    -4.61768    -4.87520     0.04662     0.04355    -0.28332
  augment     0.21788     0.23200     0.21976     0.00221     0.00208    -0.01348
  Kinetic    15.23318    18.99298    15.72398     0.59183     0.55283    -3.59654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.59103    -0.06018    -1.39057     0.24095     0.22504    -1.46407
  in kB      -2.54911    -0.09642    -2.22794     0.38604     0.36055    -2.34570
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.546      -0.096      -2.224       0.386       0.361      -2.349

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.128E+02 -.196E+01 0.119E+02   -.129E+02 0.198E+01 -.120E+02   0.249E+01 -.383E+00 0.233E+01   0.526E-05 -.262E-05 -.541E-04
   -.128E+02 0.196E+01 -.119E+02   0.129E+02 -.198E+01 0.120E+02   -.249E+01 0.383E+00 -.233E+01   -.525E-05 0.263E-05 0.541E-04
 -----------------------------------------------------------------------------------------------
   -.248E-08 -.222E-07 0.339E-10   0.000E+00 0.000E+00 0.000E+00   -.253E-09 -.402E-08 -.112E-09   0.226E-08 0.177E-07 -.458E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67323      5.05023      4.69471         2.402526     -0.369326      2.243766
      5.32677      4.94977      5.30529        -2.402526      0.369326     -2.243766
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441738 eV

  energy  without entropy=       -6.48441738  energy(sigma->0) =       -6.48441738
 d Force =-0.2673224E-05[-0.390E-04, 0.336E-04]  d Energy =-0.9041822E-06-0.177E-05
 d Force =-0.3667110E-06[ 0.194E-03,-0.194E-03]  d Ewald  =-0.3667173E-06 0.630E-11
 


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


    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  =        -6.484417  see above
  kinetic energy EKIN   =         0.002168
  kin. lattice  EKIN_LAT=         0.000000  (temperature   25.16 K)
  nose potential ES     =        -0.012125
  nose kinetic   EPS    =         0.011380
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482993 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 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      1.1295: real time      1.1316


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0971: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3445: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1133307E-05  (-0.2517913E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.41341E-03    rms(broyden)= 0.41123E-03
  rms(prec ) = 0.52365E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281531
  -Hartree energ DENC   =       -24.94405971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598676
  PAW double counting   =        15.51595911      -15.55178828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701500
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441539 eV

  energy without entropy =       -6.48441539  energy(sigma->0) =       -6.48441539


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




--------------------------------------- Iteration     67(   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      0.0265
       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) :-0.9882123E-06  (-0.6286993E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281531
  -Hartree energ DENC   =       -24.94391126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596385
  PAW double counting   =        15.51573975      -15.55156816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714229
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441637 eV

  energy without entropy =       -6.48441637  energy(sigma->0) =       -6.48441637


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4150     alpha+bet : -0.0552

 val. band max:       -9.6585711451   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062504096   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523207355
 Fermi energy:        -9.5845783960

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2063      0.00000
      3      -0.1815      0.00000
      4       0.8886      0.00000
      5       0.9003      0.00000
      6       1.3290      0.00000
      7       1.3515      0.00000
      8       1.3924      0.00000
      9       1.7371      0.00000
     10       2.2260      0.00000
     11       2.2418      0.00000
     12       2.6498      0.00000
     13       2.6706      0.00000
     14       2.7169      0.00000
     15       2.8208      0.00000
     16       2.8472      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.028   0.166   0.179
 -0.368   0.054   0.004  -0.024  -0.026
 -0.028   0.004   0.000  -0.002  -0.002
  0.166  -0.024  -0.002   0.011   0.012
  0.179  -0.026  -0.002   0.012   0.013


------------------------ 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      0.0835: real time      0.0835
    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       5.81459    -2.53409     4.57231    -1.30331    -1.20493     7.83868
  Hartree     8.84489     7.46063     8.63854    -0.21157    -0.19558     1.27225
  E(xc)      -5.48598    -5.60749    -5.50454    -0.01913    -0.01764     0.11479
  Local     -21.28634   -13.99568   -20.20090     1.13045     1.04509    -6.79861
  n-local    -4.91678    -4.61775    -4.87220     0.04707     0.04351    -0.28307
  augment     0.21773     0.23200     0.21990     0.00224     0.00207    -0.01347
  Kinetic    15.19594    18.99210    15.76210     0.59752     0.55231    -3.59334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.60621    -0.06053    -1.37504     0.24327     0.22483    -1.46276
  in kB      -2.57343    -0.09698    -2.20306     0.38977     0.36021    -2.34361
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.570      -0.097      -2.199       0.389       0.361      -2.347

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.128E+02 -.197E+01 0.119E+02   -.129E+02 0.199E+01 -.120E+02   0.250E+01 -.385E+00 0.231E+01   0.537E-05 -.274E-05 -.571E-04
   -.128E+02 0.197E+01 -.119E+02   0.129E+02 -.199E+01 0.120E+02   -.250E+01 0.385E+00 -.231E+01   -.536E-05 0.276E-05 0.571E-04
 -----------------------------------------------------------------------------------------------
   -.226E-08 -.210E-07 0.829E-11   0.000E+00 0.000E+00 0.000E+00   -.243E-09 -.391E-08 -.970E-10   0.205E-08 0.168E-07 -.401E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67166      5.05047      4.69645         2.414131     -0.371085      2.230979
      5.32834      4.94953      5.30355        -2.414131      0.371085     -2.230979
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441637 eV

  energy  without entropy=       -6.48441637  energy(sigma->0) =       -6.48441637
 d Force =-0.3054636E-05[-0.439E-04, 0.378E-04]  d Energy =-0.1004315E-05-0.205E-05
 d Force =-0.4649192E-06[ 0.218E-03,-0.219E-03]  d Ewald  =-0.4649317E-06 0.124E-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  =        -6.484416  see above
  kinetic energy EKIN   =         0.002461
  kin. lattice  EKIN_LAT=         0.000000  (temperature   28.56 K)
  nose potential ES     =        -0.015429
  nose kinetic   EPS    =         0.014391
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482993 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.1312: real time      1.1332


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0688
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1022: real time      0.1023
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3432: real time      0.3433

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1318091E-05  (-0.2878951E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355561 magnetization 

 Broyden mixing:
  rms(total) = 0.44228E-03    rms(broyden)= 0.43995E-03
  rms(prec ) = 0.56007E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281589
  -Hartree energ DENC   =       -24.94406185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598756
  PAW double counting   =        15.51586533      -15.55169449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701293
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441407 eV

  energy without entropy =       -6.48441407  energy(sigma->0) =       -6.48441407


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    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      0.1050: real time      0.1051
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3278: real time      0.3279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1155554E-05  (-0.7156791E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.30803E-03    rms(broyden)= 0.30779E-03
  rms(prec ) = 0.39837E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8082
  2.8082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281589
  -Hartree energ DENC   =       -24.94390278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596295
  PAW double counting   =        15.51562356      -15.55145192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714935
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441522 eV

  energy without entropy =       -6.48441522  energy(sigma->0) =       -6.48441522


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    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      0.1017: real time      0.1017
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3246: real time      0.3247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1184762E-05  (-0.5063822E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.34323E-04    rms(broyden)= 0.34163E-04
  rms(prec ) = 0.82938E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8946
  0.9872  2.8021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281589
  -Hartree energ DENC   =       -24.94405889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598609
  PAW double counting   =        15.51575208      -15.55158125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701676
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441641 eV

  energy without entropy =       -6.48441641  energy(sigma->0) =       -6.48441641


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




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7821650E-06  (-0.1006871E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281589
  -Hartree energ DENC   =       -24.94404876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598408
  PAW double counting   =        15.51570780      -15.55153691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702572
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441719 eV

  energy without entropy =       -6.48441719  energy(sigma->0) =       -6.48441719


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4159     alpha+bet : -0.0552

 val. band max:       -9.6585128611   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063066202   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522062410
 Fermi energy:        -9.5845261975

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1824      0.00000
      4       0.8882      0.00000
      5       0.8997      0.00000
      6       1.3281      0.00000
      7       1.3502      0.00000
      8       1.3917      0.00000
      9       1.7368      0.00000
     10       2.2246      0.00000
     11       2.2410      0.00000
     12       2.6496      0.00000
     13       2.6701      0.00000
     14       2.7158      0.00000
     15       2.8195      0.00000
     16       2.8463      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.028   0.165   0.180
 -0.368   0.054   0.004  -0.024  -0.026
 -0.028   0.004   0.000  -0.002  -0.002
  0.165  -0.024  -0.002   0.011   0.012
  0.180  -0.026  -0.002   0.012   0.013


------------------------ 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      0.0839: real time      0.0839
    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       5.90201    -2.53205     4.48285    -1.31657    -1.20358     7.83028
  Hartree     8.85921     7.46096     8.62386    -0.21370    -0.19536     1.27090
  E(xc)      -5.48501    -5.60749    -5.50558    -0.01928    -0.01763     0.11469
  Local     -21.36238   -13.99745   -20.12303     1.14191     1.04392    -6.79134
  n-local    -4.91987    -4.61781    -4.86903     0.04754     0.04346    -0.28277
  augment     0.21758     0.23200     0.22004     0.00226     0.00207    -0.01346
  Kinetic    15.15674    18.99114    15.80215     0.60351     0.55170    -3.58953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.62196    -0.06096    -1.35900     0.24568     0.22458    -1.46123
  in kB      -2.59867    -0.09767    -2.17736     0.39362     0.35981    -2.34114
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.595      -0.098      -2.173       0.393       0.360      -2.345

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

  length of vectors
    10.000000000 10.000000000 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 0.118E+02   -.130E+02 0.200E+01 -.119E+02   0.252E+01 -.387E+00 0.230E+01   -.586E-05 -.617E-06 0.144E-04
   -.129E+02 0.198E+01 -.118E+02   0.130E+02 -.200E+01 0.119E+02   -.252E+01 0.387E+00 -.230E+01   0.586E-05 0.615E-06 -.144E-04
 -----------------------------------------------------------------------------------------------
   0.152E-09 0.208E-08 -.881E-10   0.000E+00 0.000E+00 0.000E+00   0.114E-09 0.808E-09 -.223E-11   -.266E-09 -.268E-08 0.472E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66998      5.05072      4.69831         2.426036     -0.372889      2.217699
      5.33002      4.94928      5.30169        -2.426036      0.372889     -2.217699
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441719 eV

  energy  without entropy=       -6.48441719  energy(sigma->0) =       -6.48441719
 d Force =-0.1903526E-05[-0.470E-04, 0.432E-04]  d Energy = 0.8161777E-06-0.272E-05
 d Force =-0.5831121E-06[ 0.249E-03,-0.250E-03]  d Ewald  =-0.5831271E-06 0.150E-10
 


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


    POTLOK:  cpu time      0.1367: real time      0.1368


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484417  see above
  kinetic energy EKIN   =         0.002838
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.93 K)
  nose potential ES     =        -0.019119
  nose kinetic   EPS    =         0.017706
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482993 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7838: real time      1.7864


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   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      0.1043: real time      0.1043
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3083593E-07  (-0.3327742E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.48230E-03    rms(broyden)= 0.48019E-03
  rms(prec ) = 0.58468E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281662
  -Hartree energ DENC   =       -24.94401615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597873
  PAW double counting   =        15.51558766      -15.55141655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705318
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441644 eV

  energy without entropy =       -6.48441644  energy(sigma->0) =       -6.48441644


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0483: 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      0.1020: real time      0.1020
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3247: real time      0.3249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1285991E-05  (-0.9133169E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.34106E-03    rms(broyden)= 0.34081E-03
  rms(prec ) = 0.41868E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9364
  2.9364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281662
  -Hartree energ DENC   =       -24.94397426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597227
  PAW double counting   =        15.51549622      -15.55132491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709010
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441773 eV

  energy without entropy =       -6.48441773  energy(sigma->0) =       -6.48441773


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    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) :-0.6526563E-06  (-0.5879811E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281662
  -Hartree energ DENC   =       -24.94405380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598352
  PAW double counting   =        15.51554400      -15.55137317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702199
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441838 eV

  energy without entropy =       -6.48441838  energy(sigma->0) =       -6.48441838


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4139     alpha+bet : -0.0552

 val. band max:       -9.6585109930   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063945118   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521164812
 Fermi energy:        -9.5845070686

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1804      0.00000
      4       0.8888      0.00000
      5       0.8999      0.00000
      6       1.3321      0.00000
      7       1.3513      0.00000
      8       1.3935      0.00000
      9       1.7393      0.00000
     10       2.2271      0.00000
     11       2.2439      0.00000
     12       2.6506      0.00000
     13       2.6702      0.00000
     14       2.7166      0.00000
     15       2.8220      0.00000
     16       2.8492      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.028   0.164   0.181
 -0.368   0.054   0.004  -0.024  -0.026
 -0.028   0.004   0.000  -0.002  -0.002
  0.164  -0.024  -0.002   0.011   0.012
  0.181  -0.026  -0.002   0.012   0.013


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


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0852: real time      0.0852
    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       5.99614    -2.52985     4.38652    -1.33084    -1.20196     7.82012
  Hartree     8.87479     7.46132     8.60790    -0.21602    -0.19510     1.26925
  E(xc)      -5.48366    -5.60746    -5.50697    -0.01949    -0.01760     0.11455
  Local     -21.44454   -13.99937   -20.03894     1.15429     1.04251    -6.78253
  n-local    -4.92323    -4.61789    -4.86558     0.04806     0.04340    -0.28240
  augment     0.21742     0.23199     0.22020     0.00229     0.00206    -0.01345
  Kinetic    15.11400    18.99014    15.84588     0.61005     0.55096    -3.58488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.63934    -0.06137    -1.34124     0.24833     0.22427    -1.45934
  in kB      -2.62651    -0.09832    -2.14890     0.39787     0.35933    -2.33811
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.622      -0.098      -2.143       0.397       0.360      -2.343

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.130E+02 -.199E+01 0.117E+02   -.131E+02 0.201E+01 -.118E+02   0.253E+01 -.389E+00 0.228E+01   0.461E-05 -.190E-05 0.727E-05
   -.130E+02 0.199E+01 -.117E+02   0.131E+02 -.201E+01 0.118E+02   -.253E+01 0.389E+00 -.228E+01   -.461E-05 0.190E-05 -.727E-05
 -----------------------------------------------------------------------------------------------
   -.189E-10 0.232E-09 -.209E-10   0.000E+00 0.000E+00 0.000E+00   0.902E-11 0.633E-10 0.237E-11   0.168E-10 -.203E-09 0.271E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66819      5.05100      4.70033         2.439247     -0.374892      2.202804
      5.33181      4.94900      5.29967        -2.439247      0.374892     -2.202804
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441838 eV

  energy  without entropy=       -6.48441838  energy(sigma->0) =       -6.48441838
 d Force =-0.6137958E-06[-0.549E-04, 0.537E-04]  d Energy = 0.1187318E-05-0.180E-05
 d Force =-0.7276077E-06[ 0.289E-03,-0.291E-03]  d Ewald  =-0.7276275E-06 0.198E-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  =        -6.484418  see above
  kinetic energy EKIN   =         0.003322
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.55 K)
  nose potential ES     =        -0.023187
  nose kinetic   EPS    =         0.021293
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482990 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 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      1.4577: real time      1.4599


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0678
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3175150E-05  (-0.3925555E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.52354E-03    rms(broyden)= 0.52112E-03
  rms(prec ) = 0.65111E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281752
  -Hartree energ DENC   =       -24.94404529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598379
  PAW double counting   =        15.51551870      -15.55134777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702792
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441455 eV

  energy without entropy =       -6.48441455  energy(sigma->0) =       -6.48441455


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    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      0.1025: real time      0.1026
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3256: real time      0.3257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1199385E-05  (-0.9301572E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.36207E-03    rms(broyden)= 0.36181E-03
  rms(prec ) = 0.45699E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8672
  2.8672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281752
  -Hartree energ DENC   =       -24.94403786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598162
  PAW double counting   =        15.51544228      -15.55127130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703444
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441575 eV

  energy without entropy =       -6.48441575  energy(sigma->0) =       -6.48441575


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




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1250: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5176563E-06  (-0.6932218E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281752
  -Hartree energ DENC   =       -24.94401462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597850
  PAW double counting   =        15.51529411      -15.55112305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705516
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441627 eV

  energy without entropy =       -6.48441627  energy(sigma->0) =       -6.48441627


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4142     alpha+bet : -0.0552

 val. band max:       -9.6585275815   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061948005   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523327810
 Fermi energy:        -9.5845303023

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2062      0.00000
      3      -0.1808      0.00000
      4       0.8889      0.00000
      5       0.8998      0.00000
      6       1.3301      0.00000
      7       1.3527      0.00000
      8       1.3930      0.00000
      9       1.7397      0.00000
     10       2.2260      0.00000
     11       2.2430      0.00000
     12       2.6508      0.00000
     13       2.6709      0.00000
     14       2.7162      0.00000
     15       2.8223      0.00000
     16       2.8481      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.028   0.162   0.182
 -0.368   0.054   0.004  -0.024  -0.027
 -0.028   0.004   0.000  -0.002  -0.002
  0.162  -0.024  -0.002   0.010   0.012
  0.182  -0.027  -0.002   0.012   0.013


------------------------ 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      0.0133: real time      0.0133
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       6.09818    -2.52746     4.28209    -1.34632    -1.20000     7.80781
  Hartree     8.89173     7.46172     8.59058    -0.21853    -0.19478     1.26725
  E(xc)      -5.48216    -5.60742    -5.50848    -0.01971    -0.01758     0.11437
  Local     -21.53368   -14.00146   -19.94774     1.16771     1.04081    -6.77185
  n-local    -4.92689    -4.61798    -4.86184     0.04861     0.04333    -0.28196
  augment     0.21724     0.23199     0.22037     0.00232     0.00206    -0.01343
  Kinetic    15.06757    18.98908    15.89342     0.61715     0.55006    -3.57923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.65826    -0.06178    -1.32185     0.25123     0.22390    -1.45704
  in kB      -2.65683    -0.09898    -2.11784     0.40251     0.35873    -2.33444
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.652      -0.099      -2.111       0.402       0.360      -2.340

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.131E+02 -.201E+01 0.116E+02   -.131E+02 0.202E+01 -.117E+02   0.254E+01 -.391E+00 0.227E+01   -.785E-05 -.165E-06 -.463E-06
   -.131E+02 0.201E+01 -.116E+02   0.131E+02 -.202E+01 0.117E+02   -.254E+01 0.391E+00 -.227E+01   0.785E-05 0.165E-06 0.463E-06
 -----------------------------------------------------------------------------------------------
   0.499E-10 0.343E-09 0.950E-10   0.000E+00 0.000E+00 0.000E+00   0.109E-10 0.866E-10 0.184E-10   -.562E-10 -.144E-09 -.699E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66626      5.05129      4.70253         2.453476     -0.377050      2.186586
      5.33374      4.94871      5.29747        -2.453476      0.377050     -2.186586
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441627 eV

  energy  without entropy=       -6.48441627  energy(sigma->0) =       -6.48441627
 d Force =-0.8873717E-06[-0.648E-04, 0.630E-04]  d Energy =-0.2110765E-05 0.122E-05
 d Force =-0.9057575E-06[ 0.341E-03,-0.343E-03]  d Ewald  =-0.9057863E-06 0.288E-10
 


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


    POTLOK:  cpu time      0.1403: real time      0.1403


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484416  see above
  kinetic energy EKIN   =         0.003945
  kin. lattice  EKIN_LAT=         0.000000  (temperature   45.78 K)
  nose potential ES     =        -0.027626
  nose kinetic   EPS    =         0.025113
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482984 eV

  maximum distance moved by ions :      0.32E-03

      MLFF:  cpu time      0.0003: real time      0.0013
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0853: real time      0.0853
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.4625: real time      1.4650


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    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      0.1048: real time      0.1048
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3456: real time      0.3457

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4015653E-05  (-0.4693417E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.56936E-03    rms(broyden)= 0.56669E-03
  rms(prec ) = 0.71034E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281865
  -Hartree energ DENC   =       -24.94402763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598226
  PAW double counting   =        15.51530921      -15.55113817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704249
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441173 eV

  energy without entropy =       -6.48441173  energy(sigma->0) =       -6.48441173


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




--------------------------------------- Iteration     71(   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
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0980: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1555721E-05  (-0.1117735E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.39444E-03    rms(broyden)= 0.39416E-03
  rms(prec ) = 0.49992E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8768
  2.8768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281865
  -Hartree energ DENC   =       -24.94398592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597473
  PAW double counting   =        15.51514836      -15.55097714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707840
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441329 eV

  energy without entropy =       -6.48441329  energy(sigma->0) =       -6.48441329


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    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      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9338163E-06  (-0.8250232E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281865
  -Hartree energ DENC   =       -24.94403137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598185
  PAW double counting   =        15.51513050      -15.55095953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704076
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441422 eV

  energy without entropy =       -6.48441422  energy(sigma->0) =       -6.48441422


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4152     alpha+bet : -0.0552

 val. band max:       -9.6585203784   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060987987   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524215797
 Fermi energy:        -9.5845318005

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2061      0.00000
      3      -0.1819      0.00000
      4       0.8885      0.00000
      5       0.8994      0.00000
      6       1.3275      0.00000
      7       1.3524      0.00000
      8       1.3920      0.00000
      9       1.7393      0.00000
     10       2.2239      0.00000
     11       2.2413      0.00000
     12       2.6507      0.00000
     13       2.6709      0.00000
     14       2.7153      0.00000
     15       2.8209      0.00000
     16       2.8466      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.028   0.161   0.184
 -0.368   0.054   0.004  -0.024  -0.027
 -0.028   0.004   0.000  -0.002  -0.002
  0.161  -0.024  -0.002   0.010   0.012
  0.184  -0.027  -0.002   0.012   0.013


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


    CHARGE:  cpu time      0.1373: real time      0.1373
    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      0.0117: 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       6.20956    -2.52485     4.16811    -1.36321    -1.19762     7.79281
  Hartree     8.91020     7.46215     8.57168    -0.22127    -0.19440     1.26481
  E(xc)      -5.48055    -5.60738    -5.51014    -0.01996    -0.01754     0.11415
  Local     -21.63094   -14.00374   -19.84820     1.18236     1.03875    -6.75884
  n-local    -4.93088    -4.61807    -4.85776     0.04922     0.04325    -0.28141
  augment     0.21705     0.23199     0.22056     0.00235     0.00205    -0.01340
  Kinetic    15.01692    18.98789    15.94525     0.62489     0.54897    -3.57235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.67889    -0.06227    -1.30075     0.25438     0.22346    -1.45424
  in kB      -2.68989    -0.09976    -2.08404     0.40756     0.35802    -2.32995
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.684      -0.100      -2.076       0.407       0.359      -2.337

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.131E+02 -.202E+01 0.115E+02   -.132E+02 0.203E+01 -.116E+02   0.256E+01 -.393E+00 0.225E+01   -.669E-05 -.612E-06 0.413E-05
   -.131E+02 0.202E+01 -.115E+02   0.132E+02 -.203E+01 0.116E+02   -.256E+01 0.393E+00 -.225E+01   0.669E-05 0.612E-06 -.413E-05
 -----------------------------------------------------------------------------------------------
   -.664E-10 0.160E-09 0.992E-11   0.000E+00 0.000E+00 0.000E+00   -.110E-10 0.329E-10 0.562E-11   0.437E-10 0.636E-11 -.129E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66416      5.05161      4.70496         2.468892     -0.379385      2.168749
      5.33584      4.94839      5.29504        -2.468892      0.379385     -2.168749
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441422 eV

  energy  without entropy=       -6.48441422  energy(sigma->0) =       -6.48441422
 d Force =-0.1040160E-05[-0.774E-04, 0.753E-04]  d Energy =-0.2043772E-05 0.100E-05
 d Force =-0.1127496E-05[ 0.408E-03,-0.410E-03]  d Ewald  =-0.1127537E-05 0.412E-10
 


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


    POTLOK:  cpu time      0.1388: real time      0.1388


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484414  see above
  kinetic energy EKIN   =         0.004750
  kin. lattice  EKIN_LAT=         0.000000  (temperature   55.13 K)
  nose potential ES     =        -0.032424
  nose kinetic   EPS    =         0.029113
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482975 eV

  maximum distance moved by ions :      0.35E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.4660: real time      1.4681


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3433: real time      0.3434

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4433331E-05  (-0.5688962E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.62625E-03    rms(broyden)= 0.62331E-03
  rms(prec ) = 0.78175E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282006
  -Hartree energ DENC   =       -24.94404039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598538
  PAW double counting   =        15.51512685      -15.55095586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703132
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440886 eV

  energy without entropy =       -6.48440886  energy(sigma->0) =       -6.48440886


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3264: real time      0.3265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1997481E-05  (-0.1359853E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.43407E-03    rms(broyden)= 0.43376E-03
  rms(prec ) = 0.55055E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8773
  2.8773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282006
  -Hartree energ DENC   =       -24.94399367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597680
  PAW double counting   =        15.51493900      -15.55076779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707167
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441085 eV

  energy without entropy =       -6.48441085  energy(sigma->0) =       -6.48441085


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1318540E-05  (-0.1004801E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.51050E-04    rms(broyden)= 0.50849E-04
  rms(prec ) = 0.10338E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8897
  0.9902  2.7892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282006
  -Hartree energ DENC   =       -24.94403066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598254
  PAW double counting   =        15.51487230      -15.55070129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704154
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441217 eV

  energy without entropy =       -6.48441217  energy(sigma->0) =       -6.48441217


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




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    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) :-0.9774388E-06  (-0.1343338E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282006
  -Hartree energ DENC   =       -24.94403196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598219
  PAW double counting   =        15.51487250      -15.55070150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704087
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441315 eV

  energy without entropy =       -6.48441315  energy(sigma->0) =       -6.48441315


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4163     alpha+bet : -0.0552

 val. band max:       -9.6585204363   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061244857   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523959507
 Fermi energy:        -9.5845390655

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2061      0.00000
      3      -0.1829      0.00000
      4       0.8881      0.00000
      5       0.8988      0.00000
      6       1.3259      0.00000
      7       1.3516      0.00000
      8       1.3910      0.00000
      9       1.7388      0.00000
     10       2.2220      0.00000
     11       2.2400      0.00000
     12       2.6505      0.00000
     13       2.6705      0.00000
     14       2.7143      0.00000
     15       2.8196      0.00000
     16       2.8454      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.028   0.160   0.185
 -0.368   0.054   0.004  -0.023  -0.027
 -0.028   0.004   0.000  -0.002  -0.002
  0.160  -0.023  -0.002   0.010   0.012
  0.185  -0.027  -0.002   0.012   0.014


------------------------ 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      0.0133: real time      0.0133
    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       6.33193    -2.52199     4.04288    -1.38176    -1.19472     7.77444
  Hartree     8.93049     7.46263     8.55091    -0.22428    -0.19392     1.26183
  E(xc)      -5.47877    -5.60734    -5.51197    -0.02023    -0.01750     0.11388
  Local     -21.73781   -14.00624   -19.73883     1.19846     1.03623    -6.74291
  n-local    -4.93527    -4.61817    -4.85327     0.04989     0.04314    -0.28075
  augment     0.21684     0.23199     0.22076     0.00238     0.00204    -0.01337
  Kinetic    14.96127    18.98658    16.00221     0.63340     0.54764    -3.56393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.70157    -0.06280    -1.27755     0.25785     0.22291    -1.45080
  in kB      -2.72622    -0.10062    -2.04687     0.41313     0.35715    -2.32444
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.719      -0.100      -2.037       0.412       0.358      -2.333

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E+02 -.203E+01 0.114E+02   -.133E+02 0.205E+01 -.115E+02   0.258E+01 -.396E+00 0.223E+01   -.104E-04 -.142E-06 0.877E-05
   -.132E+02 0.203E+01 -.114E+02   0.133E+02 -.205E+01 0.115E+02   -.258E+01 0.396E+00 -.223E+01   0.104E-04 0.142E-06 -.877E-05
 -----------------------------------------------------------------------------------------------
   0.171E-10 0.405E-10 0.131E-10   0.000E+00 0.000E+00 0.000E+00   0.226E-11 0.180E-10 0.387E-11   -.152E-10 -.487E-10 -.103E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66187      5.05196      4.70765         2.485676     -0.381927      2.149033
      5.33813      4.94804      5.29235        -2.485676      0.381927     -2.149033
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441315 eV

  energy  without entropy=       -6.48441315  energy(sigma->0) =       -6.48441315
 d Force =-0.9322060E-06[-0.932E-04, 0.914E-04]  d Energy =-0.1073688E-05 0.141E-06
 d Force =-0.1405745E-05[ 0.494E-03,-0.497E-03]  d Ewald  =-0.1405804E-05 0.583E-10
 


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


    POTLOK:  cpu time      0.1379: real time      0.1380


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484413  see above
  kinetic energy EKIN   =         0.005798
  kin. lattice  EKIN_LAT=         0.000000  (temperature   67.29 K)
  nose potential ES     =        -0.037570
  nose kinetic   EPS    =         0.033220
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482965 eV

  maximum distance moved by ions :      0.39E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      0.0096
     LOOP+:  cpu time      1.7876: real time      1.7901


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3431: real time      0.3433

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2952163E-05  (-0.6982109E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.69883E-03    rms(broyden)= 0.69575E-03
  rms(prec ) = 0.84813E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282181
  -Hartree energ DENC   =       -24.94403951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598423
  PAW double counting   =        15.51485808      -15.55068704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703322
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440922 eV

  energy without entropy =       -6.48440922  energy(sigma->0) =       -6.48440922


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1031: real time      0.1032
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3248: real time      0.3249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2677443E-05  (-0.1887188E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.49183E-03    rms(broyden)= 0.49147E-03
  rms(prec ) = 0.60435E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9212
  2.9212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282181
  -Hartree energ DENC   =       -24.94400292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597781
  PAW double counting   =        15.51477148      -15.55060007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706645
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441190 eV

  energy without entropy =       -6.48441190  energy(sigma->0) =       -6.48441190


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0487: real time      0.0489
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3306: real time      0.3308

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1112787E-05  (-0.1238937E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.60408E-04    rms(broyden)= 0.60181E-04
  rms(prec ) = 0.10011E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8826
  0.9993  2.7659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282181
  -Hartree energ DENC   =       -24.94404213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598305
  PAW double counting   =        15.51454932      -15.55037839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703310
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441301 eV

  energy without entropy =       -6.48441301  energy(sigma->0) =       -6.48441301


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




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7905186E-06  (-0.1414303E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282181
  -Hartree energ DENC   =       -24.94403458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598150
  PAW double counting   =        15.51455490      -15.55038391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703996
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441380 eV

  energy without entropy =       -6.48441380  energy(sigma->0) =       -6.48441380


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4152     alpha+bet : -0.0552

 val. band max:       -9.6585199794   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061969529   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523230264
 Fermi energy:        -9.5845290609

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2062      0.00000
      3      -0.1818      0.00000
      4       0.8884      0.00000
      5       0.8989      0.00000
      6       1.3285      0.00000
      7       1.3521      0.00000
      8       1.3919      0.00000
      9       1.7402      0.00000
     10       2.2233      0.00000
     11       2.2417      0.00000
     12       2.6511      0.00000
     13       2.6705      0.00000
     14       2.7146      0.00000
     15       2.8212      0.00000
     16       2.8470      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.029   0.158   0.186
 -0.368   0.054   0.004  -0.023  -0.027
 -0.029   0.004   0.000  -0.002  -0.002
  0.158  -0.023  -0.002   0.010   0.012
  0.186  -0.027  -0.002   0.012   0.014


------------------------ 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      0.0133
    STRESS:  cpu time      0.0928: real time      0.0928
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       6.46719    -2.51883     3.90445    -1.40227    -1.19117     7.75183
  Hartree     8.95291     7.46315     8.52796    -0.22761    -0.19335     1.25816
  E(xc)      -5.47680    -5.60730    -5.51398    -0.02053    -0.01745     0.11355
  Local     -21.85593   -14.00900   -19.61795     1.21624     1.03315    -6.72330
  n-local    -4.94011    -4.61829    -4.84831     0.05064     0.04302    -0.27993
  augment     0.21661     0.23199     0.22099     0.00241     0.00204    -0.01333
  Kinetic    14.89977    18.98514    16.06513     0.64281     0.54601    -3.55356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.72660    -0.06339    -1.25196     0.26168     0.22225    -1.44658
  in kB      -2.76632    -0.10156    -2.00585     0.41925     0.35608    -2.31768
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.758      -0.101      -1.994       0.418       0.358      -2.328

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

  length of vectors
    10.000000000 10.000000000 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 0.113E+02   -.134E+02 0.206E+01 -.114E+02   0.260E+01 -.399E+00 0.221E+01   -.413E-05 -.866E-06 0.406E-05
   -.133E+02 0.205E+01 -.113E+02   0.134E+02 -.206E+01 0.114E+02   -.260E+01 0.399E+00 -.221E+01   0.413E-05 0.866E-06 -.406E-05
 -----------------------------------------------------------------------------------------------
   0.170E-10 -.470E-10 0.183E-10   0.000E+00 0.000E+00 0.000E+00   -.501E-12 -.186E-10 -.212E-11   -.970E-11 0.543E-10 -.141E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65936      5.05234      4.71065         2.504133     -0.384733      2.126976
      5.34064      4.94766      5.28935        -2.504133      0.384733     -2.126976
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441380 eV

  energy  without entropy=       -6.48441380  energy(sigma->0) =       -6.48441380
 d Force =-0.7557938E-06[-0.114E-03, 0.113E-03]  d Energy = 0.6511461E-06-0.141E-05
 d Force =-0.1757407E-05[ 0.607E-03,-0.611E-03]  d Ewald  =-0.1757497E-05 0.890E-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  =        -6.484414  see above
  kinetic energy EKIN   =         0.007169
  kin. lattice  EKIN_LAT=         0.000000  (temperature   83.19 K)
  nose potential ES     =        -0.043045
  nose kinetic   EPS    =         0.037338
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482952 eV

  maximum distance moved by ions :      0.44E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.8017: real time      1.8042


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0694
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5336733E-05  (-0.8684742E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.78640E-03    rms(broyden)= 0.78293E-03
  rms(prec ) = 0.95411E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282402
  -Hartree energ DENC   =       -24.94403521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598378
  PAW double counting   =        15.51455394      -15.55038286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703778
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440767 eV

  energy without entropy =       -6.48440767  energy(sigma->0) =       -6.48440767


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1036: real time      0.1037
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3261: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3061443E-05  (-0.2120445E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.54386E-03    rms(broyden)= 0.54348E-03
  rms(prec ) = 0.66919E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8644
  2.8644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282402
  -Hartree energ DENC   =       -24.94395420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597103
  PAW double counting   =        15.51430963      -15.55013813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710952
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441074 eV

  energy without entropy =       -6.48441074  energy(sigma->0) =       -6.48441074


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    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      0.1036: real time      0.1036
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1100100E-05  (-0.1507144E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.59140E-04    rms(broyden)= 0.58871E-04
  rms(prec ) = 0.10654E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8833
  1.0013  2.7653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282402
  -Hartree energ DENC   =       -24.94405994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598580
  PAW double counting   =        15.51424659      -15.55007574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701899
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441184 eV

  energy without entropy =       -6.48441184  energy(sigma->0) =       -6.48441184


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




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8187539E-06  (-0.1613571E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282402
  -Hartree energ DENC   =       -24.94404455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598307
  PAW double counting   =        15.51422416      -15.55005320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703258
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441265 eV

  energy without entropy =       -6.48441265  energy(sigma->0) =       -6.48441265


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4149     alpha+bet : -0.0552

 val. band max:       -9.6585162889   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060965943   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524196946
 Fermi energy:        -9.5845245663

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2061      0.00000
      3      -0.1815      0.00000
      4       0.8886      0.00000
      5       0.8987      0.00000
      6       1.3281      0.00000
      7       1.3532      0.00000
      8       1.3922      0.00000
      9       1.7415      0.00000
     10       2.2230      0.00000
     11       2.2419      0.00000
     12       2.6516      0.00000
     13       2.6709      0.00000
     14       2.7143      0.00000
     15       2.8219      0.00000
     16       2.8471      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.007  -0.001  -0.339   0.005
 -0.004  -0.008  -0.001   0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.029   0.156   0.188
 -0.368   0.054   0.004  -0.023  -0.027
 -0.029   0.004   0.000  -0.002  -0.002
  0.156  -0.023  -0.002   0.010   0.012
  0.188  -0.027  -0.002   0.012   0.014


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


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0988: 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       6.61755    -2.51531     3.75058    -1.42507    -1.18677     7.72383
  Hartree     8.97785     7.46373     8.50245    -0.23131    -0.19263     1.25361
  E(xc)      -5.47462    -5.60725    -5.51622    -0.02087    -0.01738     0.11314
  Local     -21.98723   -14.01207   -19.48357     1.23602     1.02934    -6.69901
  n-local    -4.94550    -4.61841    -4.84279     0.05146     0.04286    -0.27892
  augment     0.21635     0.23198     0.22125     0.00245     0.00203    -0.01328
  Kinetic    14.83140    18.98354    16.13510     0.65326     0.54399    -3.54071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.75445    -0.06404    -1.22347     0.26593     0.22143    -1.44134
  in kB      -2.81094    -0.10261    -1.96021     0.42607     0.35477    -2.30929
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.801      -0.102      -1.945       0.425       0.357      -2.322

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.134E+02 -.206E+01 0.112E+02   -.135E+02 0.208E+01 -.113E+02   0.262E+01 -.402E+00 0.218E+01   -.129E-05 -.128E-05 0.529E-05
   -.134E+02 0.206E+01 -.112E+02   0.135E+02 -.208E+01 0.113E+02   -.262E+01 0.402E+00 -.218E+01   0.129E-05 0.128E-05 -.529E-05
 -----------------------------------------------------------------------------------------------
   0.448E-10 -.873E-10 0.428E-10   0.000E+00 0.000E+00 0.000E+00   -.274E-11 -.325E-10 0.794E-11   -.301E-10 0.983E-10 -.317E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65659      5.05276      4.71402         2.524487     -0.387833      2.102200
      5.34341      4.94724      5.28598        -2.524487      0.387833     -2.102200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441265 eV

  energy  without entropy=       -6.48441265  energy(sigma->0) =       -6.48441265
 d Force =-0.7202753E-06[-0.142E-03, 0.141E-03]  d Energy =-0.1146954E-05 0.427E-06
 d Force =-0.2204293E-05[ 0.755E-03,-0.759E-03]  d Ewald  =-0.2204428E-05 0.135E-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  =        -6.484413  see above
  kinetic energy EKIN   =         0.008970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  104.10 K)
  nose potential ES     =        -0.048828
  nose kinetic   EPS    =         0.041337
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482933 eV

  maximum distance moved by ions :      0.49E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7871: real time      1.7895


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6948743E-05  (-0.1092585E-02)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355560 magnetization 

 Broyden mixing:
  rms(total) = 0.88511E-03    rms(broyden)= 0.88120E-03
  rms(prec ) = 0.10736E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282679
  -Hartree energ DENC   =       -24.94403447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598459
  PAW double counting   =        15.51418324      -15.55001210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703936
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440489 eV

  energy without entropy =       -6.48440489  energy(sigma->0) =       -6.48440489


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0482: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3270: real time      0.3271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3919343E-05  (-0.2626816E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.60983E-03    rms(broyden)= 0.60940E-03
  rms(prec ) = 0.75041E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8512
  2.8512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282679
  -Hartree energ DENC   =       -24.94396690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597239
  PAW double counting   =        15.51404568      -15.54987399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709920
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440881 eV

  energy without entropy =       -6.48440881  energy(sigma->0) =       -6.48440881


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1412204E-05  (-0.1872184E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.64697E-04    rms(broyden)= 0.64393E-04
  rms(prec ) = 0.11842E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8835
  1.0026  2.7644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282679
  -Hartree energ DENC   =       -24.94405037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598476
  PAW double counting   =        15.51381631      -15.54964540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702874
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441022 eV

  energy without entropy =       -6.48441022  energy(sigma->0) =       -6.48441022


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




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0267: real time      0.0267
       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) :-0.9619193E-06  (-0.1950276E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282679
  -Hartree energ DENC   =       -24.94404094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598285
  PAW double counting   =        15.51380175      -15.54963075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703730
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441118 eV

  energy without entropy =       -6.48441118  energy(sigma->0) =       -6.48441118


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4154     alpha+bet : -0.0552

 val. band max:       -9.6585186513   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059905546   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4525280967
 Fermi energy:        -9.5845315900

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2060      0.00000
      3      -0.1821      0.00000
      4       0.8884      0.00000
      5       0.8982      0.00000
      6       1.3264      0.00000
      7       1.3534      0.00000
      8       1.3916      0.00000
      9       1.7421      0.00000
     10       2.2214      0.00000
     11       2.2410      0.00000
     12       2.6519      0.00000
     13       2.6710      0.00000
     14       2.7134      0.00000
     15       2.8211      0.00000
     16       2.8463      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.007  -0.001  -0.340   0.005
 -0.004  -0.008  -0.001   0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.029   0.154   0.189
 -0.368   0.054   0.004  -0.023  -0.028
 -0.029   0.004   0.000  -0.002  -0.002
  0.154  -0.023  -0.002   0.009   0.012
  0.189  -0.028  -0.002   0.012   0.014


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


    CHARGE:  cpu time      0.1368: real time      0.1370
    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      0.0990: 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       6.78551    -2.51138     3.57869    -1.45054    -1.18131     7.68892
  Hartree     9.00570     7.46438     8.47395    -0.23545    -0.19175     1.24795
  E(xc)      -5.47218    -5.60719    -5.51871    -0.02124    -0.01730     0.11263
  Local     -22.13391   -14.01550   -19.33347     1.25811     1.02461    -6.66873
  n-local    -4.95152    -4.61855    -4.83664     0.05238     0.04266    -0.27766
  augment     0.21607     0.23198     0.22154     0.00249     0.00203    -0.01322
  Kinetic    14.75503    18.98176    16.21326     0.66494     0.54149    -3.52471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.78555    -0.06476    -1.19164     0.27068     0.22042    -1.43483
  in kB      -2.86077    -0.10376    -1.90921     0.43368     0.35314    -2.29885
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -2.848      -0.103      -1.890       0.432       0.356      -2.314

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.136E+02 -.208E+01 0.110E+02   -.136E+02 0.210E+01 -.111E+02   0.264E+01 -.406E+00 0.215E+01   -.365E-05 -.110E-05 0.347E-05
   -.136E+02 0.208E+01 -.110E+02   0.136E+02 -.210E+01 0.111E+02   -.264E+01 0.406E+00 -.215E+01   0.365E-05 0.110E-05 -.347E-05
 -----------------------------------------------------------------------------------------------
   0.251E-10 -.469E-10 0.228E-10   0.000E+00 0.000E+00 0.000E+00   0.515E-12 -.176E-10 -.218E-11   -.171E-10 0.522E-10 -.165E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65352      5.05323      4.71783         2.547030     -0.391271      2.074183
      5.34648      4.94677      5.28217        -2.547030      0.391271     -2.074183
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441118 eV

  energy  without entropy=       -6.48441118  energy(sigma->0) =       -6.48441118
 d Force =-0.5526385E-06[-0.178E-03, 0.177E-03]  d Energy =-0.1474030E-05 0.921E-06
 d Force =-0.2774546E-05[ 0.950E-03,-0.955E-03]  d Ewald  =-0.2774751E-05 0.206E-09
 


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


    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  =        -6.484411  see above
  kinetic energy EKIN   =         0.011346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  131.66 K)
  nose potential ES     =        -0.054887
  nose kinetic   EPS    =         0.045046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482907 eV

  maximum distance moved by ions :      0.55E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0859: real time      0.0860
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.7930: real time      1.7954


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1080: real time      0.1081
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3491: real time      0.3492

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8734183E-05  (-0.1388436E-02)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355556 magnetization 

 Broyden mixing:
  rms(total) = 0.99724E-03    rms(broyden)= 0.99283E-03
  rms(prec ) = 0.12098E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283031
  -Hartree energ DENC   =       -24.94404624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598767
  PAW double counting   =        15.51376670      -15.54959558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703078
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440148 eV

  energy without entropy =       -6.48440148  energy(sigma->0) =       -6.48440148


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     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      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3310: real time      0.3311

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5172364E-05  (-0.3372824E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.68782E-03    rms(broyden)= 0.68734E-03
  rms(prec ) = 0.84627E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8460
  2.8460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283031
  -Hartree energ DENC   =       -24.94398324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597466
  PAW double counting   =        15.51371782      -15.54954595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708668
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440666 eV

  energy without entropy =       -6.48440666  energy(sigma->0) =       -6.48440666


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




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1056: real time      0.1057
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3277: real time      0.3279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1845137E-05  (-0.2361167E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.71941E-04    rms(broyden)= 0.71592E-04
  rms(prec ) = 0.13281E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8835
  1.0024  2.7646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283031
  -Hartree energ DENC   =       -24.94404228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598417
  PAW double counting   =        15.51331418      -15.54914322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703808
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440850 eV

  energy without entropy =       -6.48440850  energy(sigma->0) =       -6.48440850


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




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    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      0.1060: real time      0.1061
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3298: real time      0.3299

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1180228E-05  (-0.2432749E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.45940E-04    rms(broyden)= 0.45915E-04
  rms(prec ) = 0.10464E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2123
  1.0094  3.1365  2.4909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283031
  -Hartree energ DENC   =       -24.94403882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598303
  PAW double counting   =        15.51330885      -15.54913782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704165
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440968 eV

  energy without entropy =       -6.48440968  energy(sigma->0) =       -6.48440968


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




--------------------------------------- Iteration     76(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3000231E-05  (-0.1654668E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.13412E-04    rms(broyden)= 0.13409E-04
  rms(prec ) = 0.46721E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1235
  3.5102  2.7043  0.9982  1.2811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283031
  -Hartree energ DENC   =       -24.94403566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598082
  PAW double counting   =        15.51328441      -15.54911330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704569
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441268 eV

  energy without entropy =       -6.48441268  energy(sigma->0) =       -6.48441268


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




--------------------------------------- Iteration     76(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0485: 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      0.1102: real time      0.1102
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      0.3395: real time      0.3399

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2341277E-05  (-0.8185328E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.12249E-04    rms(broyden)= 0.12248E-04
  rms(prec ) = 0.28420E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5274
  4.9481  3.0748  2.6072  0.9845  1.0226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283031
  -Hartree energ DENC   =       -24.94402609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597803
  PAW double counting   =        15.51328083      -15.54910970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705483
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441502 eV

  energy without entropy =       -6.48441502  energy(sigma->0) =       -6.48441502


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




--------------------------------------- Iteration     76(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1080: real time      0.1080
    MIXING:  cpu time      0.1010: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time      0.3391: real time      0.3393

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1710564E-05  (-0.7242242E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.54248E-05    rms(broyden)= 0.54248E-05
  rms(prec ) = 0.10971E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0418
  7.2057  3.6563  2.8331  2.5560  1.0057  0.9943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283031
  -Hartree energ DENC   =       -24.94401247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597500
  PAW double counting   =        15.51327775      -15.54910662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706713
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441673 eV

  energy without entropy =       -6.48441673  energy(sigma->0) =       -6.48441673


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




--------------------------------------- Iteration     76(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0310: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1299: real time      0.1301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5935941E-06  (-0.2449742E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283031
  -Hartree energ DENC   =       -24.94401058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597444
  PAW double counting   =        15.51327558      -15.54910445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706905
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441733 eV

  energy without entropy =       -6.48441733  energy(sigma->0) =       -6.48441733


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4102     alpha+bet : -0.0552

 val. band max:       -9.6585345269   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2069866622   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515478647
 Fermi energy:        -9.5844865064

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2070      0.00000
      3      -0.1768      0.00000
      4       0.8897      0.00000
      5       0.9011      0.00000
      6       1.3359      0.00000
      7       1.3541      0.00000
      8       1.3992      0.00000
      9       1.7413      0.00000
     10       2.2375      0.00000
     11       2.2525      0.00000
     12       2.6504      0.00000
     13       2.6678      0.00000
     14       2.7210      0.00000
     15       2.8249      0.00000
     16       2.8566      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.007  -0.001  -0.340   0.005
 -0.004  -0.008  -0.001   0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.029   0.152   0.191
 -0.368   0.054   0.004  -0.022  -0.028
 -0.029   0.004   0.000  -0.002  -0.002
  0.152  -0.022  -0.002   0.009   0.012
  0.191  -0.028  -0.002   0.012   0.015


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


    CHARGE:  cpu time      0.1494: real time      0.1494
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0850: real time      0.0850
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.1013: real time      0.1013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.97389    -2.50698     3.38591    -1.47910    -1.17449     7.64517
  Hartree     9.03687     7.46510     8.44203    -0.24008    -0.19064     1.24085
  E(xc)      -5.46941    -5.60711    -5.52153    -0.02166    -0.01720     0.11198
  Local     -22.29834   -14.01934   -19.16518     1.28287     1.01869    -6.63079
  n-local    -4.95827    -4.61871    -4.82973     0.05341     0.04241    -0.27608
  augment     0.21575     0.23197     0.22186     0.00253     0.00202    -0.01315
  Kinetic    14.66954    18.97975    16.30073     0.67801     0.53836    -3.50468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.82023    -0.06557    -1.15615     0.27598     0.21915    -1.42670
  in kB      -2.91633    -0.10506    -1.85235     0.44217     0.35112    -2.28583
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -2.901      -0.105      -1.827       0.440       0.354      -2.305

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.137E+02 -.210E+01 0.109E+02   -.138E+02 0.212E+01 -.109E+02   0.267E+01 -.410E+00 0.212E+01   0.122E-05 -.347E-06 -.100E-05
   -.137E+02 0.210E+01 -.109E+02   0.138E+02 -.212E+01 0.109E+02   -.267E+01 0.410E+00 -.212E+01   -.122E-05 0.347E-06 0.100E-05
 -----------------------------------------------------------------------------------------------
   -.114E-10 0.197E-11 -.970E-11   0.000E+00 0.000E+00 0.000E+00   0.351E-11 0.581E-11 -.639E-11   0.103E-10 -.227E-11 0.846E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65011      5.05375      4.72217         2.572079     -0.395093      2.042293
      5.34989      4.94625      5.27783        -2.572079      0.395093     -2.042293
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441733 eV

  energy  without entropy=       -6.48441733  energy(sigma->0) =       -6.48441733
 d Force =-0.2999697E-06[-0.226E-03, 0.226E-03]  d Energy = 0.6147292E-05-0.645E-05
 d Force =-0.3503930E-05[ 0.121E-02,-0.121E-02]  d Ewald  =-0.3514099E-05 0.102E-07
 


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


    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  =        -6.484417  see above
  kinetic energy EKIN   =         0.014483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  168.06 K)
  nose potential ES     =        -0.061185
  nose kinetic   EPS    =         0.048239
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482880 eV

  maximum distance moved by ions :      0.63E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.411 BETA=-1.442
    WAVPRE:  cpu time      0.0880: real time      0.0881
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      3.1597: real time      3.1627


--------------------------------------- Ionic step       77  -------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0698: real time      0.0699
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0365: real time      0.0365
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1172: real time      0.1172
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3700: real time      0.3701

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1461817E-04  (-0.5521830E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355575 magnetization 

 Broyden mixing:
  rms(total) = 0.31832E-04    rms(broyden)= 0.31810E-04
  rms(prec ) = 0.10743E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283474
  -Hartree energ DENC   =       -24.94395645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597826
  PAW double counting   =        15.51270785      -15.54853670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711625
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440212 eV

  energy without entropy =       -6.48440212  energy(sigma->0) =       -6.48440212


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1085
    MIXING:  cpu time      0.0960: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3309: real time      0.3310

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2611995E-05  (-0.9786948E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.24278E-04    rms(broyden)= 0.24277E-04
  rms(prec ) = 0.92640E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3696
  1.3696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283474
  -Hartree energ DENC   =       -24.94404875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599014
  PAW double counting   =        15.51281256      -15.54864172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703812
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440473 eV

  energy without entropy =       -6.48440473  energy(sigma->0) =       -6.48440473


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




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1115
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3380: real time      0.3381

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6449325E-05  (-0.1878827E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.12802E-04    rms(broyden)= 0.12802E-04
  rms(prec ) = 0.55093E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2967
  1.0080  3.5855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283474
  -Hartree energ DENC   =       -24.94402718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598127
  PAW double counting   =        15.51269928      -15.54852814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705758
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441118 eV

  energy without entropy =       -6.48441118  energy(sigma->0) =       -6.48441118


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




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3301: real time      0.3302

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4748754E-05  (-0.2914341E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.11524E-04    rms(broyden)= 0.11524E-04
  rms(prec ) = 0.22363E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6144
  7.0411  1.0109  2.7912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283474
  -Hartree energ DENC   =       -24.94401041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597440
  PAW double counting   =        15.51263747      -15.54846611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707244
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441593 eV

  energy without entropy =       -6.48441593  energy(sigma->0) =       -6.48441593


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




--------------------------------------- Iteration     77(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1007: real time      0.1007
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3264: real time      0.3265

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1158343E-05  (-0.4121240E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.29241E-05    rms(broyden)= 0.29240E-05
  rms(prec ) = 0.65762E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2640
  7.6802  2.8210  1.0251  1.5297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283474
  -Hartree energ DENC   =       -24.94403495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597772
  PAW double counting   =        15.51276275      -15.54859171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705206
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441708 eV

  energy without entropy =       -6.48441708  energy(sigma->0) =       -6.48441708


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




--------------------------------------- Iteration     77(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1278: real time      0.1279

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1868461E-06  (-0.7632650E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283474
  -Hartree energ DENC   =       -24.94401753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597511
  PAW double counting   =        15.51272328      -15.54855214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706716
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441727 eV

  energy without entropy =       -6.48441727  energy(sigma->0) =       -6.48441727


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4115     alpha+bet : -0.0552

 val. band max:       -9.6585335782   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2065268384   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520067398
 Fermi energy:        -9.5844669672

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1777      0.00000
      4       0.8896      0.00000
      5       0.8980      0.00000
      6       1.3244      0.00000
      7       1.3621      0.00000
      8       1.3985      0.00000
      9       1.7432      0.00000
     10       2.2370      0.00000
     11       2.2508      0.00000
     12       2.6517      0.00000
     13       2.6695      0.00000
     14       2.7160      0.00000
     15       2.8169      0.00000
     16       2.8598      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.004
 -4.032  -6.860   0.001  -0.007  -0.008
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.007  -0.001  -0.340   0.005
 -0.004  -0.008  -0.001   0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.030   0.149   0.193
 -0.368   0.054   0.004  -0.022  -0.028
 -0.030   0.004   0.000  -0.002  -0.002
  0.149  -0.022  -0.002   0.009   0.011
  0.193  -0.028  -0.002   0.011   0.015


------------------------ 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      0.0131: 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      0.0988: 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       7.18578    -2.50202     3.16907    -1.51123    -1.16591     7.59004
  Hartree     9.07200     7.46593     8.40608    -0.24529    -0.18925     1.23191
  E(xc)      -5.46633    -5.60704    -5.52468    -0.02213    -0.01708     0.11117
  Local     -22.48337   -14.02367   -18.97583     1.31073     1.01124    -6.58297
  n-local    -4.96586    -4.61889    -4.82196     0.05457     0.04210    -0.27409
  augment     0.21540     0.23196     0.22224     0.00259     0.00201    -0.01305
  Kinetic    14.57320    18.97750    16.39931     0.69274     0.53443    -3.47940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.85944    -0.06649    -1.11601     0.28198     0.21755    -1.41641
  in kB      -2.97915    -0.10653    -1.78805     0.45178     0.34855    -2.26934
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.61 kB
  Total+kin.    -2.960      -0.106      -1.755       0.449       0.352      -2.294

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.138E+02 -.212E+01 0.107E+02   -.139E+02 0.214E+01 -.107E+02   0.270E+01 -.414E+00 0.208E+01   0.151E-05 -.120E-07 0.119E-05
   -.138E+02 0.212E+01 -.107E+02   0.139E+02 -.214E+01 0.107E+02   -.270E+01 0.414E+00 -.208E+01   -.151E-05 0.120E-07 -.119E-05
 -----------------------------------------------------------------------------------------------
   0.211E-11 -.122E-11 0.127E-11   0.000E+00 0.000E+00 0.000E+00   -.445E-11 -.137E-11 0.251E-11   -.578E-12 0.136E-11 -.572E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64631      5.05433      4.72714         2.599977     -0.399356      2.005815
      5.35369      4.94567      5.27286        -2.599977      0.399356     -2.005815
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441727 eV

  energy  without entropy=       -6.48441727  energy(sigma->0) =       -6.48441727
 d Force =-0.4334817E-07[-0.290E-03, 0.289E-03]  d Energy =-0.5650306E-07 0.132E-07
 d Force =-0.4436466E-05[ 0.155E-02,-0.156E-02]  d Ewald  =-0.4436983E-05 0.517E-09
 


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


    POTLOK:  cpu time      0.1399: real time      0.1401


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484417  see above
  kinetic energy EKIN   =         0.018621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  216.08 K)
  nose potential ES     =        -0.067668
  nose kinetic   EPS    =         0.050626
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482838 eV

  maximum distance moved by ions :      0.71E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.423 BETA=-1.458
    WAVPRE:  cpu time      0.0982: real time      0.0982
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0116: real time      0.0116
     LOOP+:  cpu time      2.5040: real time      2.5068


--------------------------------------- Ionic step       78  -------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0701
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1093: real time      0.1094
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3595: real time      0.3596

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6720336E-05  (-0.2016955E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.25240E-04    rms(broyden)= 0.25226E-04
  rms(prec ) = 0.66297E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284037
  -Hartree energ DENC   =       -24.94400840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597752
  PAW double counting   =        15.51202708      -15.54785560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707776
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441036 eV

  energy without entropy =       -6.48441036  energy(sigma->0) =       -6.48441036


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0265: real time      0.0265
       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      0.3231: real time      0.3232

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1274974E-05  (-0.7909233E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.17647E-04    rms(broyden)= 0.17644E-04
  rms(prec ) = 0.54752E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284037
  -Hartree energ DENC   =       -24.94384448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595212
  PAW double counting   =        15.51182545      -15.54765343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721810
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441164 eV

  energy without entropy =       -6.48441164  energy(sigma->0) =       -6.48441164


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




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1275: real time      0.1275

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8835173E-06  (-0.6532339E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284037
  -Hartree energ DENC   =       -24.94391289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596203
  PAW double counting   =        15.51196206      -15.54779039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716013
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441252 eV

  energy without entropy =       -6.48441252  energy(sigma->0) =       -6.48441252


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4154     alpha+bet : -0.0552

 val. band max:       -9.6585800659   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061374280   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524426379
 Fermi energy:        -9.5846006407

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2061      0.00000
      3      -0.1822      0.00000
      4       0.8879      0.00000
      5       0.8966      0.00000
      6       1.3237      0.00000
      7       1.3566      0.00000
      8       1.3916      0.00000
      9       1.7480      0.00000
     10       2.2178      0.00000
     11       2.2407      0.00000
     12       2.6524      0.00000
     13       2.6718      0.00000
     14       2.7106      0.00000
     15       2.8237      0.00000
     16       2.8450      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.004
 -4.032  -6.860   0.001  -0.006  -0.009
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.006  -0.001  -0.340   0.005
 -0.004  -0.009  -0.001   0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.030   0.146   0.196
 -0.368   0.054   0.004  -0.021  -0.029
 -0.030   0.004   0.000  -0.002  -0.002
  0.146  -0.021  -0.002   0.008   0.011
  0.196  -0.029  -0.002   0.011   0.015


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


    CHARGE:  cpu time      0.1345: real time      0.1345
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: 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      0.0958: 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       7.42442    -2.49644     2.92486    -1.54740    -1.15506     7.52027
  Hartree     9.11159     7.46687     8.36560    -0.25116    -0.18749     1.22058
  E(xc)      -5.46286    -5.60695    -5.52820    -0.02266    -0.01692     0.11015
  Local     -22.69181   -14.02855   -18.76258     1.34211     1.00184    -6.52248
  n-local    -4.97442    -4.61910    -4.81322     0.05588     0.04171    -0.27157
  augment     0.21500     0.23195     0.22267     0.00266     0.00199    -0.01293
  Kinetic    14.46471    18.97501    16.51043     0.70933     0.52945    -3.44742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.90361    -0.06747    -1.07071     0.28875     0.21552    -1.40340
  in kB      -3.04992    -0.10810    -1.71546     0.46262     0.34531    -2.24850
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.60 kB
  Total+kin.    -3.026      -0.108      -1.672       0.459       0.350      -2.281

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.140E+02 -.215E+01 0.104E+02   -.141E+02 0.217E+01 -.105E+02   0.273E+01 -.419E+00 0.204E+01   -.451E-04 0.553E-05 0.372E-06
   -.140E+02 0.215E+01 -.104E+02   0.141E+02 -.217E+01 0.105E+02   -.273E+01 0.419E+00 -.204E+01   0.451E-04 -.553E-05 -.372E-06
 -----------------------------------------------------------------------------------------------
   -.133E-10 0.932E-11 -.141E-10   0.000E+00 0.000E+00 0.000E+00   -.449E-11 0.224E-11 0.316E-11   0.695E-11 -.114E-10 0.116E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64208      5.05497      4.73284         2.631072     -0.404112      1.963929
      5.35792      4.94503      5.26716        -2.631072      0.404112     -1.963929
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441252 eV

  energy  without entropy=       -6.48441252  energy(sigma->0) =       -6.48441252
 d Force = 0.1691329E-06[-0.373E-03, 0.374E-03]  d Energy =-0.4748691E-05 0.492E-05
 d Force =-0.5624240E-05[ 0.199E-02,-0.201E-02]  d Ewald  =-0.5625068E-05 0.828E-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  =        -6.484413  see above
  kinetic energy EKIN   =         0.024048
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.07 K)
  nose potential ES     =        -0.074269
  nose kinetic   EPS    =         0.051850
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482783 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.429 BETA=-1.468
    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      1.4688: real time      1.4710


--------------------------------------- Ionic step       79  -------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0675
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3432: real time      0.3433

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1088323E-05  (-0.1595431E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.60290E-04    rms(broyden)= 0.60273E-04
  rms(prec ) = 0.86172E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284749
  -Hartree energ DENC   =       -24.94485425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97610605
  PAW double counting   =        15.51294830      -15.54878169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31636506
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441273 eV

  energy without entropy =       -6.48441273  energy(sigma->0) =       -6.48441273


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1286: real time      0.1286

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8305719E-06  (-0.3350553E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284749
  -Hartree energ DENC   =       -24.94451274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97605340
  PAW double counting   =        15.51227462      -15.54810580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31665697
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441356 eV

  energy without entropy =       -6.48441356  energy(sigma->0) =       -6.48441356


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0597       2 -41.0597
 
 
 
 E-fermi :  -9.5843     XC(G=0):  -0.4224     alpha+bet : -0.0552

 val. band max:       -9.6583284853   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2075878356   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4507406497
 Fermi energy:        -9.5843326162

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6583      2.00000
      2      -0.2076      0.00000
      3      -0.1879      0.00000
      4       0.8856      0.00000
      5       0.8999      0.00000
      6       1.3184      0.00000
      7       1.3431      0.00000
      8       1.3869      0.00000
      9       1.7269      0.00000
     10       2.2139      0.00000
     11       2.2363      0.00000
     12       2.6443      0.00000
     13       2.6628      0.00000
     14       2.7173      0.00000
     15       2.7966      0.00000
     16       2.8480      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.004
 -4.032  -6.860   0.001  -0.006  -0.009
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.006  -0.001  -0.340   0.005
 -0.004  -0.009  -0.001   0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.030   0.142   0.198
 -0.368   0.054   0.004  -0.021  -0.029
 -0.030   0.004   0.000  -0.002  -0.002
  0.142  -0.021  -0.002   0.008   0.011
  0.198  -0.029  -0.002   0.011   0.016


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


    CHARGE:  cpu time      0.1336: real time      0.1336
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0833: real time      0.0834
    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       7.69298    -2.49017     2.65004    -1.58810    -1.14133     7.43176
  Hartree     9.15602     7.46784     8.31998    -0.25776    -0.18526     1.20621
  E(xc)      -5.45905    -5.60696    -5.53231    -0.02326    -0.01672     0.10886
  Local     -22.92619   -14.03399   -18.52252     1.37739     0.98992    -6.44566
  n-local    -4.98399    -4.61928    -4.80334     0.05735     0.04121    -0.26837
  augment     0.21455     0.23193     0.22315     0.00274     0.00196    -0.01277
  Kinetic    14.34248    18.97193    16.63514     0.72796     0.52315    -3.40682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.95345    -0.06895    -1.02012     0.29632     0.21294    -1.38680
  in kB      -3.12977    -0.11047    -1.63442     0.47475     0.34117    -2.22189
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -3.100      -0.110      -1.577       0.470       0.347      -2.263

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.142E+02 -.218E+01 0.102E+02   -.143E+02 0.219E+01 -.103E+02   0.276E+01 -.425E+00 0.199E+01   0.114E-03 -.196E-04 0.760E-04
   -.142E+02 0.218E+01 -.102E+02   0.143E+02 -.219E+01 0.103E+02   -.276E+01 0.425E+00 -.199E+01   -.114E-03 0.196E-04 -.760E-04
 -----------------------------------------------------------------------------------------------
   0.132E-09 -.420E-10 0.103E-09   0.000E+00 0.000E+00 0.000E+00   0.440E-11 -.140E-10 0.793E-11   -.873E-10 0.448E-10 -.895E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63738      5.05568      4.73941         2.665531     -0.409378      1.915522
      5.36262      4.94432      5.26059        -2.665531      0.409378     -1.915522
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441356 eV

  energy  without entropy=       -6.48441356  energy(sigma->0) =       -6.48441356
 d Force =-0.2456249E-06[-0.484E-03, 0.483E-03]  d Energy = 0.1035378E-05-0.128E-05
 d Force =-0.7124681E-05[ 0.258E-02,-0.259E-02]  d Ewald  =-0.7126016E-05 0.133E-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  =        -6.484414  see above
  kinetic energy EKIN   =         0.031088
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.76 K)
  nose potential ES     =        -0.080899
  nose kinetic   EPS    =         0.051494
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482730 eV

  maximum distance moved by ions :      0.92E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.429 BETA=-1.470
    WAVPRE:  cpu time      0.0828: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1277: real time      1.1302


--------------------------------------- Ionic step       80  -------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0687
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0303: 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      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3450: real time      0.3452

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1017195E-05  (-0.2405110E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355584 magnetization 

 Broyden mixing:
  rms(total) = 0.97588E-04    rms(broyden)= 0.97560E-04
  rms(prec ) = 0.13127E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285649
  -Hartree energ DENC   =       -24.94297066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97581762
  PAW double counting   =        15.50865010      -15.54447151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31798017
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441171 eV

  energy without entropy =       -6.48441171  energy(sigma->0) =       -6.48441171


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1236: real time      0.1236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6748576E-06  (-0.2762139E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355584 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285649
  -Hartree energ DENC   =       -24.94355932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97590643
  PAW double counting   =        15.50987115      -15.54569639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31747717
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441238 eV

  energy without entropy =       -6.48441238  energy(sigma->0) =       -6.48441238


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0603       2 -41.0603
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4194     alpha+bet : -0.0552

 val. band max:       -9.6587385873   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2074012439   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4513373435
 Fermi energy:        -9.5847305600

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2074      0.00000
      3      -0.1852      0.00000
      4       0.8872      0.00000
      5       0.9015      0.00000
      6       1.3243      0.00000
      7       1.3450      0.00000
      8       1.3884      0.00000
      9       1.7283      0.00000
     10       2.2180      0.00000
     11       2.2392      0.00000
     12       2.6463      0.00000
     13       2.6646      0.00000
     14       2.7200      0.00000
     15       2.8029      0.00000
     16       2.8497      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.004
 -4.032  -6.860   0.001  -0.006  -0.009
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.006  -0.001  -0.340   0.005
 -0.004  -0.009  -0.001   0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.031   0.138   0.201
 -0.368   0.054   0.005  -0.020  -0.029
 -0.031   0.005   0.000  -0.002  -0.002
  0.138  -0.020  -0.002   0.008   0.011
  0.201  -0.029  -0.002   0.011   0.016


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


    CHARGE:  cpu time      0.1329: real time      0.1329
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0133
    STRESS:  cpu time      0.0831: real time      0.0831
    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       7.99418    -2.48313     2.34181    -1.63373    -1.12393     7.31944
  Hartree     9.20610     7.46912     8.26901    -0.26517    -0.18244     1.18800
  E(xc)      -5.45452    -5.60668    -5.53660    -0.02393    -0.01646     0.10721
  Local     -23.18942   -14.04020   -18.25352     1.41699     0.97484    -6.34835
  n-local    -4.99487    -4.61960    -4.79238     0.05900     0.04059    -0.26433
  augment     0.21407     0.23194     0.22372     0.00281     0.00193    -0.01259
  Kinetic    14.20585    18.96914    16.77561     0.74890     0.51519    -3.35542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.00886    -0.06968    -0.96260     0.30487     0.20972    -1.36603
  in kB      -3.21856    -0.11163    -1.54226     0.48846     0.33601    -2.18862
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.59 kB
  Total+kin.    -3.183      -0.111      -1.466       0.483       0.344      -2.241

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E+02 -.221E+01 0.990E+01   -.145E+02 0.222E+01 -.997E+01   0.280E+01 -.431E+00 0.193E+01   -.146E-03 0.201E-04 -.765E-04
   -.144E+02 0.221E+01 -.990E+01   0.145E+02 -.222E+01 0.997E+01   -.280E+01 0.431E+00 -.193E+01   0.146E-03 -.201E-04 0.765E-04
 -----------------------------------------------------------------------------------------------
   -.177E-09 0.586E-10 -.126E-09   0.000E+00 0.000E+00 0.000E+00   0.515E-12 0.107E-10 -.663E-11   0.129E-09 -.630E-10 0.937E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63218      5.05647      4.74697         2.703955     -0.415230      1.860034
      5.36782      4.94353      5.25303        -2.703955      0.415230     -1.860034
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441238 eV

  energy  without entropy=       -6.48441238  energy(sigma->0) =       -6.48441238
 d Force =-0.1036776E-05[-0.625E-03, 0.623E-03]  d Energy =-0.1172909E-05 0.136E-06
 d Force =-0.8992211E-05[ 0.333E-02,-0.335E-02]  d Ewald  =-0.8994354E-05 0.214E-08
 


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


    POTLOK:  cpu time      0.1356: real time      0.1357


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484412  see above
  kinetic energy EKIN   =         0.040043
  kin. lattice  EKIN_LAT=         0.000000  (temperature  464.68 K)
  nose potential ES     =        -0.087440
  nose kinetic   EPS    =         0.049130
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482679 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.419 BETA=-1.462
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1221: real time      1.1241


--------------------------------------- Ionic step       81  -------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    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      0.1026: real time      0.1026
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3399: real time      0.3400

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2017360E-06  (-0.2779619E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.33769E-04    rms(broyden)= 0.33600E-04
  rms(prec ) = 0.47159E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286775
  -Hartree energ DENC   =       -24.94426803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600893
  PAW double counting   =        15.51104854      -15.54687989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31687564
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441191 eV

  energy without entropy =       -6.48441191  energy(sigma->0) =       -6.48441191


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0275: real time      0.0275
       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) :-0.3607575E-06  (-0.5044722E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286775
  -Hartree energ DENC   =       -24.94411613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598696
  PAW double counting   =        15.51065843      -15.54648846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31700725
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441227 eV

  energy without entropy =       -6.48441227  energy(sigma->0) =       -6.48441227


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4109     alpha+bet : -0.0552

 val. band max:       -9.6585036262   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2066180502   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4518855760
 Fermi energy:        -9.5844734305

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2066      0.00000
      3      -0.1774      0.00000
      4       0.8903      0.00000
      5       0.9011      0.00000
      6       1.3393      0.00000
      7       1.3524      0.00000
      8       1.3942      0.00000
      9       1.7402      0.00000
     10       2.2337      0.00000
     11       2.2483      0.00000
     12       2.6523      0.00000
     13       2.6687      0.00000
     14       2.7215      0.00000
     15       2.8240      0.00000
     16       2.8536      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.004
 -4.032  -6.860   0.001  -0.006  -0.009
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.006  -0.001  -0.341   0.005
 -0.004  -0.009  -0.001   0.005  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.031   0.133   0.204
 -0.368   0.054   0.005  -0.020  -0.030
 -0.031   0.005   0.000  -0.002  -0.003
  0.133  -0.020  -0.002   0.007   0.011
  0.204  -0.030  -0.003   0.011   0.017


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


    CHARGE:  cpu time      0.1489: real time      0.1490
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0863: real time      0.0863
    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       8.32967    -2.47530     1.99850    -1.68454    -1.10193     7.17732
  Hartree     9.26162     7.47034     8.21201    -0.27342    -0.17887     1.16492
  E(xc)      -5.44974    -5.60668    -5.54169    -0.02467    -0.01614     0.10513
  Local     -23.48224   -14.04699   -17.95364     1.46105     0.95576    -6.22501
  n-local    -5.00683    -4.61984    -4.78003     0.06083     0.03979    -0.25919
  augment     0.21351     0.23192     0.22430     0.00290     0.00190    -0.01234
  Kinetic    14.05314    18.96532    16.93145     0.77219     0.50510    -3.29021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.07113    -0.07149    -0.89937     0.31433     0.20560    -1.33938
  in kB      -3.31831    -0.11453    -1.44095     0.50362     0.32941    -2.14593
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -1.58 kB
  Total+kin.    -3.275      -0.114      -1.340       0.497       0.339      -2.212

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+02 -.224E+01 0.956E+01   -.147E+02 0.226E+01 -.962E+01   0.285E+01 -.437E+00 0.186E+01   0.187E-04 -.377E-05 0.339E-04
   -.146E+02 0.224E+01 -.956E+01   0.147E+02 -.226E+01 0.962E+01   -.285E+01 0.437E+00 -.186E+01   -.187E-04 0.377E-05 -.339E-04
 -----------------------------------------------------------------------------------------------
   0.137E-09 -.224E-10 0.152E-09   0.000E+00 0.000E+00 0.000E+00   0.889E-11 -.959E-11 0.215E-10   -.802E-10 0.468E-11 -.134E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62648      5.05734      4.75568         2.745771     -0.421582      1.795936
      5.37352      4.94266      5.24432        -2.745771      0.421582     -1.795936
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441227 eV

  energy  without entropy=       -6.48441227  energy(sigma->0) =       -6.48441227
 d Force =-0.1543579E-05[-0.804E-03, 0.800E-03]  d Energy =-0.1123640E-06-0.143E-05
 d Force =-0.1126277E-04[ 0.428E-02,-0.431E-02]  d Ewald  =-0.1126617E-04 0.340E-08
 


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


    POTLOK:  cpu time      0.1430: real time      0.1433


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484412  see above
  kinetic energy EKIN   =         0.051097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  592.95 K)
  nose potential ES     =        -0.093745
  nose kinetic   EPS    =         0.044409
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482651 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.398 BETA=-1.442
    WAVPRE:  cpu time      0.0860: real time      0.0860
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1532: real time      1.1559


--------------------------------------- Ionic step       82  -------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0712: real time      0.0712
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0318: real time      0.0318
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1176: real time      0.1177
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3656: real time      0.3658

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4225325E-05  (-0.2744144E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.33435E-04    rms(broyden)= 0.33145E-04
  rms(prec ) = 0.50120E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288169
  -Hartree energ DENC   =       -24.94426788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601554
  PAW double counting   =        15.51061411      -15.54644455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31689304
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440769 eV

  energy without entropy =       -6.48440769  energy(sigma->0) =       -6.48440769


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




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0521
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1267: real time      0.1268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6125114E-06  (-0.5401937E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288169
  -Hartree energ DENC   =       -24.94410797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599047
  PAW double counting   =        15.51031415      -15.54614345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702961
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440830 eV

  energy without entropy =       -6.48440830  energy(sigma->0) =       -6.48440830


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4204     alpha+bet : -0.0552

 val. band max:       -9.6585148049   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2056784087   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4528363962
 Fermi energy:        -9.5844378581

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2057      0.00000
      3      -0.1850      0.00000
      4       0.8868      0.00000
      5       0.8923      0.00000
      6       1.2991      0.00000
      7       1.3647      0.00000
      8       1.3916      0.00000
      9       1.7312      0.00000
     10       2.2306      0.00000
     11       2.2390      0.00000
     12       2.6501      0.00000
     13       2.6681      0.00000
     14       2.7085      0.00000
     15       2.7868      0.00000
     16       2.8615      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.005
 -4.032  -6.860   0.001  -0.006  -0.009
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.006  -0.001  -0.341   0.005
 -0.005  -0.009  -0.001   0.005  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.032   0.128   0.207
 -0.368   0.054   0.005  -0.019  -0.030
 -0.032   0.005   0.000  -0.002  -0.003
  0.128  -0.019  -0.002   0.007   0.011
  0.207  -0.030  -0.003   0.011   0.017


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


    CHARGE:  cpu time      0.1437: real time      0.1437
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0867: real time      0.0867
    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       8.69923    -2.46668     1.62033    -1.74049    -1.07433     6.99873
  Hartree     9.32289     7.47177     8.14932    -0.28250    -0.17439     1.13593
  E(xc)      -5.44437    -5.60655    -5.54719    -0.02549    -0.01573     0.10251
  Local     -23.80495   -14.05452   -17.62342     1.50958     0.93182    -6.07011
  n-local    -5.02006    -4.62015    -4.76649     0.06285     0.03879    -0.25274
  augment     0.21286     0.23190     0.22489     0.00299     0.00185    -0.01203
  Kinetic    13.88513    18.96139    17.10336     0.79784     0.49244    -3.20833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.13953    -0.07309    -0.82945     0.32478     0.20044    -1.30604
  in kB      -3.42790    -0.11711    -1.32893     0.52035     0.32115    -2.09251
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.56 kB
  Total+kin.    -3.377      -0.116      -1.197       0.513       0.334      -2.174

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.149E+02 -.228E+01 0.917E+01   -.150E+02 0.230E+01 -.923E+01   0.290E+01 -.444E+00 0.179E+01   0.346E-04 -.341E-05 0.139E-04
   -.149E+02 0.228E+01 -.917E+01   0.150E+02 -.230E+01 0.923E+01   -.290E+01 0.444E+00 -.179E+01   -.346E-04 0.341E-05 -.139E-04
 -----------------------------------------------------------------------------------------------
   -.115E-09 -.147E-10 -.803E-10   0.000E+00 0.000E+00 0.000E+00   -.867E-11 -.124E-10 -.504E-11   0.751E-10 0.470E-11 0.510E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62029      5.05828      4.76564         2.791273     -0.428485      1.722668
      5.37971      4.94172      5.23436        -2.791273      0.428485     -1.722668
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440830 eV

  energy  without entropy=       -6.48440830  energy(sigma->0) =       -6.48440830
 d Force =-0.2750794E-05[-0.102E-02, 0.101E-02]  d Energy =-0.3973571E-05 0.122E-05
 d Force =-0.1392651E-04[ 0.543E-02,-0.546E-02]  d Ewald  =-0.1393178E-04 0.527E-08
 


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


    POTLOK:  cpu time      0.1407: 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  =        -6.484408  see above
  kinetic energy EKIN   =         0.064139
  kin. lattice  EKIN_LAT=         0.000000  (temperature  744.30 K)
  nose potential ES     =        -0.099631
  nose kinetic   EPS    =         0.037234
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482666 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.364 BETA=-1.407
    WAVPRE:  cpu time      0.0845: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1728: real time      1.1749


--------------------------------------- Ionic step       83  -------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0473: real time      0.0474
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3472

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1176020E-04  (-0.3239154E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355560 magnetization 

 Broyden mixing:
  rms(total) = 0.29254E-04    rms(broyden)= 0.28632E-04
  rms(prec ) = 0.85068E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289859
  -Hartree energ DENC   =       -24.94392413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597175
  PAW double counting   =        15.50988625      -15.54571359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720123
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439593 eV

  energy without entropy =       -6.48439593  energy(sigma->0) =       -6.48439593


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




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0290: real time      0.0291
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1178: real time      0.1178
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1761905E-05  (-0.1176639E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.24757E-04    rms(broyden)= 0.24721E-04
  rms(prec ) = 0.73992E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5732
  0.5732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289859
  -Hartree energ DENC   =       -24.94377283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594622
  PAW double counting   =        15.50972904      -15.54555606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31732907
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439769 eV

  energy without entropy =       -6.48439769  energy(sigma->0) =       -6.48439769


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




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0521: real time      0.0522
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0334: real time      0.0334
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1166: real time      0.1166
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3489: real time      0.3490

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1299487E-05  (-0.5007088E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.19025E-04    rms(broyden)= 0.19022E-04
  rms(prec ) = 0.64353E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0897
  0.9728  3.2067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289859
  -Hartree energ DENC   =       -24.94386618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595827
  PAW double counting   =        15.50989750      -15.54572513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724845
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439899 eV

  energy without entropy =       -6.48439899  energy(sigma->0) =       -6.48439899


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




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0517
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0282: real time      0.0282
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1016: real time      0.1017
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6182153E-05  (-0.1809011E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.26633E-04    rms(broyden)= 0.26632E-04
  rms(prec ) = 0.35255E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6953
  3.1824  0.9518  0.9518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289859
  -Hartree energ DENC   =       -24.94433505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601836
  PAW double counting   =        15.51055392      -15.54638460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31684282
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440517 eV

  energy without entropy =       -6.48440517  energy(sigma->0) =       -6.48440517


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




--------------------------------------- Iteration     83(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0324: real time      0.0325
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1308: real time      0.1309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3417932E-06  (-0.2596039E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289859
  -Hartree energ DENC   =       -24.94417701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599518
  PAW double counting   =        15.51027469      -15.54610415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31697923
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440551 eV

  energy without entropy =       -6.48440551  energy(sigma->0) =       -6.48440551


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4107     alpha+bet : -0.0552

 val. band max:       -9.6584896174   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062717784   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522178390
 Fermi energy:        -9.5844413369

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1770      0.00000
      4       0.8894      0.00000
      5       0.9002      0.00000
      6       1.3358      0.00000
      7       1.3530      0.00000
      8       1.4009      0.00000
      9       1.7325      0.00000
     10       2.2449      0.00000
     11       2.2525      0.00000
     12       2.6500      0.00000
     13       2.6680      0.00000
     14       2.7212      0.00000
     15       2.8237      0.00000
     16       2.8567      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.003  -0.005
 -4.032  -6.860   0.001  -0.005  -0.009
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.005  -0.001  -0.341   0.005
 -0.005  -0.009  -0.001   0.005  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.032   0.122   0.211
 -0.368   0.054   0.005  -0.018  -0.031
 -0.032   0.005   0.000  -0.002  -0.003
  0.122  -0.018  -0.002   0.006   0.010
  0.211  -0.031  -0.003   0.010   0.018


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


    CHARGE:  cpu time      0.1458: real time      0.1459
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0902: real time      0.0902
    FORHAR:  cpu time      0.0128: real time      0.0128
    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       9.09972    -2.45735     1.21053    -1.80110    -1.04011     6.77706
  Hartree     9.38928     7.47331     8.08138    -0.29234    -0.16883     1.09995
  E(xc)      -5.43856    -5.60642    -5.55315    -0.02638    -0.01523     0.09926
  Local     -24.15466   -14.06267   -17.26556     1.56214     0.90213    -5.87785
  n-local    -5.03441    -4.62048    -4.75182     0.06504     0.03755    -0.24474
  augment     0.21215     0.23188     0.22558     0.00310     0.00179    -0.01165
  Kinetic    13.70306    18.95715    17.28966     0.82562     0.47675    -3.10671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.21367    -0.07483    -0.75365     0.33609     0.19405    -1.26468
  in kB      -3.54670    -0.11989    -1.20748     0.53848     0.31090    -2.02625
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -1.55 kB
  Total+kin.    -3.489      -0.119      -1.038       0.530       0.326      -2.125

 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
 -----------------------------------------------------------------------------------------------
   0.151E+02 -.232E+01 0.872E+01   -.152E+02 0.234E+01 -.879E+01   0.295E+01 -.452E+00 0.170E+01   0.410E-04 -.599E-05 0.258E-04
   -.151E+02 0.232E+01 -.872E+01   0.152E+02 -.234E+01 0.879E+01   -.295E+01 0.452E+00 -.170E+01   -.410E-04 0.599E-05 -.258E-04
 -----------------------------------------------------------------------------------------------
   -.128E-09 0.238E-10 -.611E-10   0.000E+00 0.000E+00 0.000E+00   -.115E-11 0.602E-11 0.551E-11   0.923E-10 -.233E-10 0.403E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61370      5.05928      4.77693         2.839767     -0.435831      1.639629
      5.38630      4.94072      5.22307        -2.839767      0.435831     -1.639629
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440551 eV

  energy  without entropy=       -6.48440551  energy(sigma->0) =       -6.48440551
 d Force =-0.4121513E-05[-0.127E-02, 0.126E-02]  d Energy =-0.2787373E-05-0.133E-05
 d Force =-0.1689105E-04[ 0.676E-02,-0.679E-02]  d Ewald  =-0.1689892E-04 0.787E-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  =        -6.484406  see above
  kinetic energy EKIN   =         0.078543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  911.45 K)
  nose potential ES     =        -0.104885
  nose kinetic   EPS    =         0.027994
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482753 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.314 BETA=-1.356
    WAVPRE:  cpu time      0.0875: real time      0.0875
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0099: real time      0.0100
     LOOP+:  cpu time      2.1876: real time      2.1902


--------------------------------------- Ionic step       84  -------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0323: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1095: real time      0.1095
    MIXING:  cpu time      0.0955: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3529: real time      0.3530

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1744441E-04  (-0.6223647E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355585 magnetization 

 Broyden mixing:
  rms(total) = 0.60237E-04    rms(broyden)= 0.59787E-04
  rms(prec ) = 0.11918E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291854
  -Hartree energ DENC   =       -24.94381800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594777
  PAW double counting   =        15.50978058      -15.54560680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729625
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438773 eV

  energy without entropy =       -6.48438773  energy(sigma->0) =       -6.48438773


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




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0476: real time      0.0480
     EDDAV:  cpu time      0.0326: real time      0.0326
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1090: real time      0.1091
    MIXING:  cpu time      0.0965: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3362: real time      0.3367

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2752748E-05  (-0.1329673E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.23566E-04    rms(broyden)= 0.23505E-04
  rms(prec ) = 0.83907E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0340
  1.0340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291854
  -Hartree energ DENC   =       -24.94418258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600202
  PAW double counting   =        15.51039871      -15.54622690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31698669
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439048 eV

  energy without entropy =       -6.48439048  energy(sigma->0) =       -6.48439048


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




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0323: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1121: real time      0.1121
    MIXING:  cpu time      0.0979: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3410: real time      0.3412

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2436845E-05  (-0.9324133E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.18464E-04    rms(broyden)= 0.18460E-04
  rms(prec ) = 0.70595E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0242
  1.0456  3.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291854
  -Hartree energ DENC   =       -24.94414560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599523
  PAW double counting   =        15.51037582      -15.54620418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701915
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439292 eV

  energy without entropy =       -6.48439292  energy(sigma->0) =       -6.48439292


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




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0526: real time      0.0527
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0339: real time      0.0339
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1143: real time      0.1143
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3467: real time      0.3468

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7459568E-05  (-0.1126489E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.10279E-04    rms(broyden)= 0.10279E-04
  rms(prec ) = 0.21722E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0718
  4.0125  1.1014  1.1014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291854
  -Hartree energ DENC   =       -24.94395367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596391
  PAW double counting   =        15.51036978      -15.54619821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718715
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440037 eV

  energy without entropy =       -6.48440037  energy(sigma->0) =       -6.48440037


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




--------------------------------------- Iteration     84(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0539: real time      0.0540
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0288: real time      0.0288
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1304: real time      0.1306

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5788981E-06  (-0.7790639E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85291854
  -Hartree energ DENC   =       -24.94398343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596795
  PAW double counting   =        15.51040500      -15.54623350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716195
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440095 eV

  energy without entropy =       -6.48440095  energy(sigma->0) =       -6.48440095


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4079     alpha+bet : -0.0552

 val. band max:       -9.6585809736   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060057912   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4525751824
 Fermi energy:        -9.5844853839

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2060      0.00000
      3      -0.1750      0.00000
      4       0.8902      0.00000
      5       0.8962      0.00000
      6       1.3241      0.00000
      7       1.3748      0.00000
      8       1.3983      0.00000
      9       1.7535      0.00000
     10       2.2371      0.00000
     11       2.2517      0.00000
     12       2.6560      0.00000
     13       2.6736      0.00000
     14       2.7136      0.00000
     15       2.8283      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
 -2.340  -4.032   0.001  -0.003  -0.005
 -4.032  -6.860   0.001  -0.005  -0.009
  0.001   0.001  -0.344  -0.001  -0.001
 -0.003  -0.005  -0.001  -0.341   0.004
 -0.005  -0.009  -0.001   0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.033   0.115   0.215
 -0.368   0.054   0.005  -0.017  -0.031
 -0.033   0.005   0.000  -0.002  -0.003
  0.115  -0.017  -0.002   0.005   0.010
  0.215  -0.031  -0.003   0.010   0.018


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


    CHARGE:  cpu time      0.1476: real time      0.1476
    FORLOC:  cpu time      0.0127: real time      0.0127
    FORNL :  cpu time      0.0148: real time      0.0148
    STRESS:  cpu time      0.0888: real time      0.0888
    FORHAR:  cpu time      0.0127: real time      0.0127
    MIXING:  cpu time      0.0996: real time      0.0997
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.52419    -2.44746     0.77619    -1.86531    -0.99845     6.50690
  Hartree     9.45968     7.47497     8.00938    -0.30276    -0.16207     1.05611
  E(xc)      -5.43236    -5.60624    -5.55943    -0.02732    -0.01462     0.09531
  Local     -24.52538   -14.07132   -16.88630     1.61783     0.86600    -5.64355
  n-local    -5.04962    -4.62085    -4.73629     0.06737     0.03604    -0.23498
  augment     0.21140     0.23187     0.22632     0.00321     0.00172    -0.01119
  Kinetic    13.51011    18.95272    17.48721     0.85507     0.45765    -2.98288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.29223    -0.07656    -0.67318     0.34809     0.18627    -1.21430
  in kB      -3.67256    -0.12266    -1.07855     0.55770     0.29843    -1.94552
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -1.53 kB
  Total+kin.    -3.610      -0.121      -0.867       0.548       0.316      -2.061

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.154E+02 -.236E+01 0.823E+01   -.155E+02 0.238E+01 -.829E+01   0.300E+01 -.460E+00 0.160E+01   -.872E-05 0.122E-05 -.309E-05
   -.154E+02 0.236E+01 -.823E+01   0.155E+02 -.238E+01 0.829E+01   -.300E+01 0.460E+00 -.160E+01   0.872E-05 -.122E-05 0.309E-05
 -----------------------------------------------------------------------------------------------
   -.422E-10 0.191E-10 0.247E-11   0.000E+00 0.000E+00 0.000E+00   -.815E-11 0.890E-11 0.580E-11   0.309E-10 -.180E-10 -.118E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60684      5.06032      4.78956         2.890293     -0.443491      1.546822
      5.39316      4.93968      5.21044        -2.890293      0.443491     -1.546822
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440095 eV

  energy  without entropy=       -6.48440095  energy(sigma->0) =       -6.48440095
 d Force =-0.4551898E-05[-0.153E-02, 0.152E-02]  d Energy =-0.4558145E-05 0.625E-08
 d Force =-0.1994493E-04[ 0.816E-02,-0.820E-02]  d Ewald  =-0.1995605E-04 0.111E-07
 


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


    POTLOK:  cpu time      0.1394: real time      0.1394


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484401  see above
  kinetic energy EKIN   =         0.092986
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1079.05 K)
  nose potential ES     =        -0.109268
  nose kinetic   EPS    =         0.017770
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482913 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.250 BETA=-1.289
    WAVPRE:  cpu time      0.0864: real time      0.0864
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      2.1992: real time      2.2021


--------------------------------------- Ionic step       85  -------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0694
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0374: real time      0.0374
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1070: real time      0.1070
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3596: real time      0.3597

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1039115E-04  (-0.5603046E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355559 magnetization 

 Broyden mixing:
  rms(total) = 0.56724E-04    rms(broyden)= 0.55791E-04
  rms(prec ) = 0.80555E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294130
  -Hartree energ DENC   =       -24.94427300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601737
  PAW double counting   =        15.51172493      -15.54755576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31693125
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438998 eV

  energy without entropy =       -6.48438998  energy(sigma->0) =       -6.48438998


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




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3288: real time      0.3289

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2986212E-05  (-0.1595336E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.20159E-04    rms(broyden)= 0.20033E-04
  rms(prec ) = 0.39201E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1696
  1.1696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294130
  -Hartree energ DENC   =       -24.94397949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597169
  PAW double counting   =        15.51120719      -15.54703614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718395
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439297 eV

  energy without entropy =       -6.48439297  energy(sigma->0) =       -6.48439297


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




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1019
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1222152E-05  (-0.5399237E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.12276E-04    rms(broyden)= 0.12265E-04
  rms(prec ) = 0.29005E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8134
  1.0734  2.5534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294130
  -Hartree energ DENC   =       -24.94397335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596911
  PAW double counting   =        15.51115465      -15.54698322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718912
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439419 eV

  energy without entropy =       -6.48439419  energy(sigma->0) =       -6.48439419


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




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0372: real time      0.0372
       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      0.3385: real time      0.3386

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2404233E-05  (-0.2878839E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.46098E-05    rms(broyden)= 0.46077E-05
  rms(prec ) = 0.11153E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7573
  2.9980  1.0338  1.2401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294130
  -Hartree energ DENC   =       -24.94400889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597064
  PAW double counting   =        15.51108477      -15.54691296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715788
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439660 eV

  energy without entropy =       -6.48439660  energy(sigma->0) =       -6.48439660


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




--------------------------------------- Iteration     85(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0372: real time      0.0373
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1360: real time      0.1361

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7175678E-06  (-0.1255046E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294130
  -Hartree energ DENC   =       -24.94403223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597283
  PAW double counting   =        15.51109869      -15.54692692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713741
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439731 eV

  energy without entropy =       -6.48439731  energy(sigma->0) =       -6.48439731


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4116     alpha+bet : -0.0552

 val. band max:       -9.6585687055   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060283590   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4525403465
 Fermi energy:        -9.5844641216

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2060      0.00000
      3      -0.1780      0.00000
      4       0.8896      0.00000
      5       0.8948      0.00000
      6       1.3180      0.00000
      7       1.3635      0.00000
      8       1.4040      0.00000
      9       1.7420      0.00000
     10       2.2444      0.00000
     11       2.2523      0.00000
     12       2.6532      0.00000
     13       2.6696      0.00000
     14       2.7147      0.00000
     15       2.8123      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
 -2.340  -4.032   0.001  -0.002  -0.005
 -4.032  -6.860   0.001  -0.005  -0.010
  0.001   0.001  -0.344  -0.001  -0.001
 -0.002  -0.005  -0.001  -0.342   0.004
 -0.005  -0.010  -0.001   0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.034   0.107   0.219
 -0.368   0.054   0.005  -0.016  -0.032
 -0.034   0.005   0.000  -0.001  -0.003
  0.107  -0.016  -0.001   0.005   0.009
  0.219  -0.032  -0.003   0.009   0.019


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


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0885: real time      0.0886
    FORHAR:  cpu time      0.0126: real time      0.0126
    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       9.96149    -2.43729     0.32874    -1.93142    -0.94897     6.18574
  Hartree     9.53217     7.47665     7.93521    -0.31349    -0.15404     1.00398
  E(xc)      -5.42601    -5.60610    -5.56593    -0.02829    -0.01390     0.09060
  Local     -24.90723   -14.08020   -16.49559     1.67517     0.82308    -5.36501
  n-local    -5.06528    -4.62121    -4.72027     0.06976     0.03425    -0.22339
  augment     0.21064     0.23185     0.22712     0.00332     0.00163    -0.01064
  Kinetic    13.31132    18.94809    17.69061     0.88538     0.43497    -2.83566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.37317    -0.07846    -0.59037     0.36043     0.17703    -1.15437
  in kB      -3.80223    -0.12571    -0.94588     0.57747     0.28363    -1.84950
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -1.52 kB
  Total+kin.    -3.738      -0.124      -0.691       0.568       0.303      -1.977

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

  length of vectors
    10.000000000 10.000000000 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 0.769E+01   -.158E+02 0.242E+01 -.774E+01   0.305E+01 -.468E+00 0.150E+01   -.526E-06 0.200E-06 -.103E-06
   -.156E+02 0.240E+01 -.769E+01   0.158E+02 -.242E+01 0.774E+01   -.305E+01 0.468E+00 -.150E+01   0.526E-06 -.200E-06 0.103E-06
 -----------------------------------------------------------------------------------------------
   0.431E-10 0.110E-11 0.655E-11   0.000E+00 0.000E+00 0.000E+00   0.540E-11 0.484E-11 0.124E-11   -.330E-10 -.543E-11 0.249E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.59989      5.06138      4.80343         2.941352     -0.451238      1.444911
      5.40011      4.93862      5.19657        -2.941352      0.451238     -1.444911
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439731 eV

  energy  without entropy=       -6.48439731  energy(sigma->0) =       -6.48439731
 d Force =-0.4520066E-05[-0.178E-02, 0.177E-02]  d Energy =-0.3639887E-05-0.880E-06
 d Force =-0.2274537E-04[ 0.949E-02,-0.954E-02]  d Ewald  =-0.2275999E-04 0.146E-07
 


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


    POTLOK:  cpu time      0.1381: real time      0.1381


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484397  see above
  kinetic energy EKIN   =         0.105472
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1223.95 K)
  nose potential ES     =        -0.112545
  nose kinetic   EPS    =         0.008355
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483115 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.173 BETA=-1.209
    WAVPRE:  cpu time      0.0837: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.1647: real time      2.1669


--------------------------------------- Ionic step       86  -------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3452

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7628772E-05  (-0.4709704E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.20995E-04    rms(broyden)= 0.17142E-04
  rms(prec ) = 0.32769E-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  =         7.85296618
  -Hartree energ DENC   =       -24.94396062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596051
  PAW double counting   =        15.51187115      -15.54769855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721407
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438897 eV

  energy without entropy =       -6.48438897  energy(sigma->0) =       -6.48438897


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




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0373: real time      0.0373
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1358: real time      0.1359

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6973397E-06  (-0.3451678E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85296618
  -Hartree energ DENC   =       -24.94392984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595568
  PAW double counting   =        15.51185712      -15.54768452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438966 eV

  energy without entropy =       -6.48438966  energy(sigma->0) =       -6.48438966


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4149     alpha+bet : -0.0552

 val. band max:       -9.6586203606   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2056806426   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4529397181
 Fermi energy:        -9.5846489233

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2057      0.00000
      3      -0.1802      0.00000
      4       0.8888      0.00000
      5       0.9001      0.00000
      6       1.3212      0.00000
      7       1.3612      0.00000
      8       1.3904      0.00000
      9       1.7255      0.00000
     10       2.2388      0.00000
     11       2.2444      0.00000
     12       2.6479      0.00000
     13       2.6672      0.00000
     14       2.7247      0.00000
     15       2.8176      0.00000
     16       2.8436      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.002  -0.005
 -4.032  -6.860   0.001  -0.004  -0.010
  0.001   0.001  -0.344  -0.001  -0.001
 -0.002  -0.004  -0.001  -0.342   0.004
 -0.005  -0.010  -0.001   0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.034   0.099   0.222
 -0.368   0.054   0.005  -0.015  -0.032
 -0.034   0.005   0.000  -0.001  -0.003
  0.099  -0.015  -0.001   0.004   0.009
  0.222  -0.032  -0.003   0.009   0.020


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


    CHARGE:  cpu time      0.1345: real time      0.1346
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0886: real time      0.0886
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.39689    -2.42717    -0.11675    -1.99721    -0.89202     5.81573
  Hartree     9.60436     7.47835     7.86138    -0.32416    -0.14480     0.94393
  E(xc)      -5.41968    -5.60593    -5.57237    -0.02925    -0.01306     0.08518
  Local     -25.28745   -14.08906   -16.10661     1.73223     0.77368    -5.04411
  n-local    -5.08089    -4.62158    -4.70434     0.07214     0.03219    -0.21003
  augment     0.20990     0.23183     0.22789     0.00344     0.00153    -0.01000
  Kinetic    13.11346    18.94354    17.89314     0.91553     0.40887    -2.66606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.45365    -0.08029    -0.50792     0.37271     0.16639    -1.08535
  in kB      -3.93119    -0.12864    -0.81378     0.59715     0.26659    -1.73892
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.51 kB
  Total+kin.    -3.870      -0.127      -0.521       0.588       0.287      -1.873

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+02 -.244E+01 0.711E+01   -.160E+02 0.246E+01 -.716E+01   0.310E+01 -.476E+00 0.139E+01   -.273E-04 0.421E-05 -.229E-04
   -.159E+02 0.244E+01 -.711E+01   0.160E+02 -.246E+01 0.716E+01   -.310E+01 0.476E+00 -.139E+01   0.273E-04 -.421E-05 0.229E-04
 -----------------------------------------------------------------------------------------------
   0.277E-09 0.229E-09 0.324E-09   0.000E+00 0.000E+00 0.000E+00   0.451E-10 0.665E-12 0.619E-10   -.322E-09 -.752E-09 -.269E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.59308      5.06241      4.81827         2.991334     -0.458806      1.335734
      5.40692      4.93759      5.18173        -2.991334      0.458806     -1.335734
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438966 eV

  energy  without entropy=       -6.48438966  energy(sigma->0) =       -6.48438966
 d Force =-0.5069167E-05[-0.197E-02, 0.196E-02]  d Energy =-0.7649000E-05 0.258E-05
 d Force =-0.2486258E-04[ 0.105E-01,-0.106E-01]  d Ewald  =-0.2488019E-04 0.176E-07
 


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


    POTLOK:  cpu time      0.1376: real time      0.1376


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484390  see above
  kinetic energy EKIN   =         0.113740
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1319.89 K)
  nose potential ES     =        -0.114510
  nose kinetic   EPS    =         0.001881
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483279 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0002: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.088 BETA=-1.120
    WAVPRE:  cpu time      0.0834: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.1510: real time      1.1530


--------------------------------------- Ionic step       87  -------------------------------------------




--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1105857E-04  (-0.4976240E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355585 magnetization 

 Broyden mixing:
  rms(total) = 0.70178E-04    rms(broyden)= 0.68665E-04
  rms(prec ) = 0.98456E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299210
  -Hartree energ DENC   =       -24.94383259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594141
  PAW double counting   =        15.51268881      -15.54851531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31733874
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437791 eV

  energy without entropy =       -6.48437791  energy(sigma->0) =       -6.48437791


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




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0279: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3282

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1641932E-05  (-0.1023194E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.34162E-04    rms(broyden)= 0.34009E-04
  rms(prec ) = 0.60131E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1539
  1.1539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299210
  -Hartree energ DENC   =       -24.94415700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599029
  PAW double counting   =        15.51311470      -15.54894298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706309
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437955 eV

  energy without entropy =       -6.48437955  energy(sigma->0) =       -6.48437955


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




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0373: real time      0.0373
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1037
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3389: real time      0.3390

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1380943E-05  (-0.7386696E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.21255E-04    rms(broyden)= 0.21243E-04
  rms(prec ) = 0.45660E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8655
  1.0476  2.6834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299210
  -Hartree energ DENC   =       -24.94413035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598568
  PAW double counting   =        15.51307098      -15.54889927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708650
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438093 eV

  energy without entropy =       -6.48438093  energy(sigma->0) =       -6.48438093


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




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0324: real time      0.0324
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3350: real time      0.3351

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2860089E-05  (-0.4049390E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.85455E-05    rms(broyden)= 0.85427E-05
  rms(prec ) = 0.21926E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7032
  2.7961  1.0770  1.2365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299210
  -Hartree energ DENC   =       -24.94404871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597274
  PAW double counting   =        15.51303657      -15.54886464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715827
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438379 eV

  energy without entropy =       -6.48438379  energy(sigma->0) =       -6.48438379


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




--------------------------------------- Iteration     87(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0482
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3318: real time      0.3319

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1070757E-05  (-0.2410424E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.41718E-05    rms(broyden)= 0.41715E-05
  rms(prec ) = 0.10251E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4799
  5.2737  2.6319  1.0071  1.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299210
  -Hartree energ DENC   =       -24.94404192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597195
  PAW double counting   =        15.51308758      -15.54891576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716524
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438486 eV

  energy without entropy =       -6.48438486  energy(sigma->0) =       -6.48438486


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




--------------------------------------- Iteration     87(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0323: real time      0.0324
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1310: real time      0.1311

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3728562E-06  (-0.1734346E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85299210
  -Hartree energ DENC   =       -24.94403959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597183
  PAW double counting   =        15.51310189      -15.54893011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716779
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438524 eV

  energy without entropy =       -6.48438524  energy(sigma->0) =       -6.48438524


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4113     alpha+bet : -0.0552

 val. band max:       -9.6585838971   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2056324568   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4529514403
 Fermi energy:        -9.5844742318

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2056      0.00000
      3      -0.1776      0.00000
      4       0.8897      0.00000
      5       0.8935      0.00000
      6       1.3161      0.00000
      7       1.3670      0.00000
      8       1.4023      0.00000
      9       1.7401      0.00000
     10       2.2486      0.00000
     11       2.2520      0.00000
     12       2.6546      0.00000
     13       2.6693      0.00000
     14       2.7144      0.00000
     15       2.8112      0.00000
     16       2.8670      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.002  -0.005
 -4.032  -6.860   0.002  -0.004  -0.010
  0.001   0.002  -0.344  -0.001  -0.001
 -0.002  -0.004  -0.001  -0.342   0.004
 -0.005  -0.010  -0.001   0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.035   0.091   0.226
 -0.368   0.054   0.005  -0.013  -0.033
 -0.035   0.005   0.000  -0.001  -0.003
  0.091  -0.013  -0.001   0.003   0.008
  0.226  -0.033  -0.003   0.008   0.020


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


    CHARGE:  cpu time      0.1347: real time      0.1348
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0139: real time      0.0139
    STRESS:  cpu time      0.0859: real time      0.0859
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0997: real time      0.0997
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.81405    -2.41749    -0.54357    -2.06019    -0.82879     5.40468
  Hartree     9.67351     7.47993     7.79059    -0.33438    -0.13453     0.87721
  E(xc)      -5.41363    -5.60581    -5.57860    -0.03017    -0.01214     0.07916
  Local     -25.65171   -14.09750   -15.73387     1.78686     0.71884    -4.68758
  n-local    -5.09582    -4.62192    -4.68905     0.07441     0.02990    -0.19519
  augment     0.20920     0.23182     0.22858     0.00354     0.00142    -0.00929
  Kinetic    12.92374    18.93910    18.08717     0.94441     0.37988    -2.47760
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.53091    -0.08213    -0.42901     0.38448     0.15458    -1.00861
  in kB      -4.05497    -0.13159    -0.68735     0.61600     0.24767    -1.61597
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.50 kB
  Total+kin.    -4.000      -0.130      -0.370       0.608       0.268      -1.748

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.162E+02 -.248E+01 0.650E+01   -.163E+02 0.250E+01 -.655E+01   0.315E+01 -.483E+00 0.127E+01   0.367E-05 -.200E-06 -.268E-06
   -.162E+02 0.248E+01 -.650E+01   0.163E+02 -.250E+01 0.655E+01   -.315E+01 0.483E+00 -.127E+01   -.367E-05 0.200E-06 0.268E-06
 -----------------------------------------------------------------------------------------------
   -.212E-10 -.242E-10 -.171E-10   0.000E+00 0.000E+00 0.000E+00   0.243E-11 -.978E-11 -.554E-11   0.325E-10 -.677E-11 0.636E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58667      5.06338      4.83374         3.038418     -0.465927      1.222000
      5.41333      4.93662      5.16626        -3.038418      0.465927     -1.222000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438524 eV

  energy  without entropy=       -6.48438524  energy(sigma->0) =       -6.48438524
 d Force =-0.6021996E-05[-0.207E-02, 0.206E-02]  d Energy =-0.4429328E-05-0.159E-05
 d Force =-0.2589597E-04[ 0.110E-01,-0.111E-01]  d Ewald  =-0.2591513E-04 0.192E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484385  see above
  kinetic energy EKIN   =         0.116022
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1346.37 K)
  nose potential ES     =        -0.115029
  nose kinetic   EPS    =         0.000061
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483331 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.030
    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      2.4776: real time      2.4800


--------------------------------------- Ionic step       88  -------------------------------------------




--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0684
    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      0.1016: real time      0.1016
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3468

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1283305E-04  (-0.6859756E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355549 magnetization 

 Broyden mixing:
  rms(total) = 0.67039E-04    rms(broyden)= 0.65803E-04
  rms(prec ) = 0.10410E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301774
  -Hartree energ DENC   =       -24.94419266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600471
  PAW double counting   =        15.51416602      -15.54999542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705884
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437203 eV

  energy without entropy =       -6.48437203  energy(sigma->0) =       -6.48437203


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0483: 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      0.1043: real time      0.1043
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1945430E-05  (-0.2166200E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.18841E-04    rms(broyden)= 0.18608E-04
  rms(prec ) = 0.55116E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8782
  0.8782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301774
  -Hartree energ DENC   =       -24.94375880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593702
  PAW double counting   =        15.51351117      -15.54933852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31742900
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437397 eV

  energy without entropy =       -6.48437397  energy(sigma->0) =       -6.48437397


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3320: real time      0.3322

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1213472E-05  (-0.4690115E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.14769E-04    rms(broyden)= 0.14757E-04
  rms(prec ) = 0.46959E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8901
  1.0063  2.7739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301774
  -Hartree energ DENC   =       -24.94384776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594881
  PAW double counting   =        15.51368389      -15.54951155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31735275
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437519 eV

  energy without entropy =       -6.48437519  energy(sigma->0) =       -6.48437519


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1022: real time      0.1022
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3308: real time      0.3309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4417206E-05  (-0.1387218E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.11947E-04    rms(broyden)= 0.11947E-04
  rms(prec ) = 0.18733E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1058
  4.2966  1.0104  1.0104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301774
  -Hartree energ DENC   =       -24.94424226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600103
  PAW double counting   =        15.51425043      -15.55007947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701351
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437961 eV

  energy without entropy =       -6.48437961  energy(sigma->0) =       -6.48437961


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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
    --------------------------------------------
      LOOP:  cpu time      0.1293: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2225093E-06  (-0.8302727E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85301774
  -Hartree energ DENC   =       -24.94418108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599146
  PAW double counting   =        15.51409233      -15.54992093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706577
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437983 eV

  energy without entropy =       -6.48437983  energy(sigma->0) =       -6.48437983


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4134     alpha+bet : -0.0552

 val. band max:       -9.6585328846   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060810723   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524518123
 Fermi energy:        -9.5845467103

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2061      0.00000
      3      -0.1800      0.00000
      4       0.8895      0.00000
      5       0.8947      0.00000
      6       1.3340      0.00000
      7       1.3477      0.00000
      8       1.3956      0.00000
      9       1.7435      0.00000
     10       2.2314      0.00000
     11       2.2491      0.00000
     12       2.6545      0.00000
     13       2.6685      0.00000
     14       2.7155      0.00000
     15       2.8197      0.00000
     16       2.8462      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.002  -0.005
 -4.032  -6.860   0.002  -0.004  -0.010
  0.001   0.002  -0.344  -0.001  -0.001
 -0.002  -0.004  -0.001  -0.343   0.003
 -0.005  -0.010  -0.001   0.003  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.035   0.082   0.229
 -0.368   0.054   0.005  -0.012  -0.033
 -0.035   0.005   0.000  -0.001  -0.003
  0.082  -0.012  -0.001   0.003   0.007
  0.229  -0.033  -0.003   0.007   0.021


------------------------ 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      0.0133: real time      0.0133
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0989: real time      0.0989
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.19791    -2.40860    -0.93630    -2.11809    -0.76130     4.96562
  Hartree     9.73714     7.48139     7.72547    -0.34378    -0.12358     0.80595
  E(xc)      -5.40808    -5.60571    -5.58432    -0.03102    -0.01115     0.07273
  Local     -25.98689   -14.10526   -15.39093     1.83707     0.66030    -4.30677
  n-local    -5.10955    -4.62224    -4.67499     0.07651     0.02746    -0.17933
  augment     0.20857     0.23180     0.22924     0.00365     0.00131    -0.00854
  Kinetic    12.74920    18.93502    18.26568     0.97096     0.34894    -2.27633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.60196    -0.08385    -0.35641     0.39528     0.14198    -0.92667
  in kB      -4.16879    -0.13434    -0.57103     0.63331     0.22747    -1.48469
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.50 kB
  Total+kin.    -4.124      -0.133      -0.247       0.627       0.246      -1.605

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.164E+02 -.251E+01 0.589E+01   -.165E+02 0.253E+01 -.593E+01   0.320E+01 -.490E+00 0.115E+01   0.316E-04 -.550E-05 0.124E-04
   -.164E+02 0.251E+01 -.589E+01   0.165E+02 -.253E+01 0.593E+01   -.320E+01 0.490E+00 -.115E+01   -.316E-04 0.550E-05 -.124E-04
 -----------------------------------------------------------------------------------------------
   -.101E-08 0.603E-09 -.200E-09   0.000E+00 0.000E+00 0.000E+00   -.706E-10 0.161E-09 0.281E-10   0.724E-09 -.622E-09 0.846E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58086      5.06425      4.84936         3.081105     -0.472369      1.107210
      5.41914      4.93575      5.15064        -3.081105      0.472369     -1.107210
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437983 eV

  energy  without entropy=       -6.48437983  energy(sigma->0) =       -6.48437983
 d Force =-0.5149664E-05[-0.205E-02, 0.204E-02]  d Energy =-0.5407287E-05 0.258E-06
 d Force =-0.2562368E-04[ 0.110E-01,-0.110E-01]  d Ewald  =-0.2564238E-04 0.187E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484380  see above
  kinetic energy EKIN   =         0.111794
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1297.31 K)
  nose potential ES     =        -0.114063
  nose kinetic   EPS    =         0.003410
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483239 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.916 BETA=-0.946
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.1306: real time      2.1331


--------------------------------------- Ionic step       89  -------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    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      0.1019: real time      0.1019
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3452: real time      0.3453

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5996863E-05  (-0.3959496E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355578 magnetization 

 Broyden mixing:
  rms(total) = 0.49286E-04    rms(broyden)= 0.47329E-04
  rms(prec ) = 0.63175E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304187
  -Hartree energ DENC   =       -24.94382798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593681
  PAW double counting   =        15.51378021      -15.54960637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31738457
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437361 eV

  energy without entropy =       -6.48437361  energy(sigma->0) =       -6.48437361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8214500E-06  (-0.7472067E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355578 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304187
  -Hartree energ DENC   =       -24.94408317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597558
  PAW double counting   =        15.51422126      -15.55004885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716754
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437443 eV

  energy without entropy =       -6.48437443  energy(sigma->0) =       -6.48437443


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4175     alpha+bet : -0.0552

 val. band max:       -9.6585837708   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055432063   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4530405644
 Fermi energy:        -9.5846055943

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2055      0.00000
      3      -0.1824      0.00000
      4       0.8885      0.00000
      5       0.8973      0.00000
      6       1.3164      0.00000
      7       1.3603      0.00000
      8       1.3862      0.00000
      9       1.7286      0.00000
     10       2.2300      0.00000
     11       2.2401      0.00000
     12       2.6491      0.00000
     13       2.6666      0.00000
     14       2.7223      0.00000
     15       2.8050      0.00000
     16       2.8448      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.002  -0.005
 -4.032  -6.860   0.002  -0.003  -0.010
  0.001   0.002  -0.344  -0.000  -0.001
 -0.002  -0.003  -0.000  -0.343   0.003
 -0.005  -0.010  -0.001   0.003  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.036   0.074   0.232
 -0.368   0.054   0.005  -0.011  -0.034
 -0.036   0.005   0.001  -0.001  -0.003
  0.074  -0.011  -0.001   0.002   0.007
  0.232  -0.034  -0.003   0.007   0.021


------------------------ 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      0.0846: real time      0.0846
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0974: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.53745    -2.40075    -1.28367    -2.16926    -0.69204     4.51476
  Hartree     9.79345     7.48271     7.66792    -0.35208    -0.11234     0.73278
  E(xc)      -5.40313    -5.60557    -5.58934    -0.03177    -0.01014     0.06614
  Local     -26.28342   -14.11213   -15.08763     1.88146     0.60023    -3.91576
  n-local    -5.12173    -4.62254    -4.66257     0.07835     0.02495    -0.16305
  augment     0.20800     0.23179     0.22986     0.00373     0.00119    -0.00775
  Kinetic    12.59494    18.93153    18.42363     0.99441     0.31720    -2.06969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.66471    -0.08521    -0.29205     0.40483     0.12906    -0.84258
  in kB      -4.26933    -0.13653    -0.46792     0.64862     0.20678    -1.34996
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.51 kB
  Total+kin.    -4.235      -0.136      -0.156       0.643       0.222      -1.453

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.254E+01 0.529E+01   -.167E+02 0.256E+01 -.533E+01   0.323E+01 -.496E+00 0.103E+01   -.416E-05 -.160E-06 -.771E-05
   -.166E+02 0.254E+01 -.529E+01   0.167E+02 -.256E+01 0.533E+01   -.323E+01 0.496E+00 -.103E+01   0.415E-05 0.160E-06 0.771E-05
 -----------------------------------------------------------------------------------------------
   0.189E-08 -.366E-09 0.684E-09   0.000E+00 0.000E+00 0.000E+00   0.105E-09 -.791E-10 0.110E-09   -.154E-08 -.300E-09 -.268E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.57578      5.06502      4.86468         3.118489     -0.477975      0.994661
      5.42422      4.93498      5.13532        -3.118489      0.477975     -0.994661
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437443 eV

  energy  without entropy=       -6.48437443  energy(sigma->0) =       -6.48437443
 d Force =-0.3411459E-05[-0.192E-02, 0.191E-02]  d Energy =-0.5397923E-05 0.199E-05
 d Force =-0.2410032E-04[ 0.103E-01,-0.103E-01]  d Ewald  =-0.2412644E-04 0.261E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484374  see above
  kinetic energy EKIN   =         0.102018
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1183.86 K)
  nose potential ES     =        -0.111683
  nose kinetic   EPS    =         0.010989
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483051 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.842 BETA=-0.871
    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      1.1362


--------------------------------------- Ionic step       90  -------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1037: real time      0.1038
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3480: real time      0.3481

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6590719E-05  (-0.2371019E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355574 magnetization 

 Broyden mixing:
  rms(total) = 0.49547E-04    rms(broyden)= 0.47739E-04
  rms(prec ) = 0.66983E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306351
  -Hartree energ DENC   =       -24.94434519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601449
  PAW double counting   =        15.51462018      -15.55044916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31695728
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436702 eV

  energy without entropy =       -6.48436702  energy(sigma->0) =       -6.48436702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1396411E-05  (-0.1190648E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.35344E-04    rms(broyden)= 0.35226E-04
  rms(prec ) = 0.53496E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7319
  1.7319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306351
  -Hartree energ DENC   =       -24.94434041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601354
  PAW double counting   =        15.51455022      -15.55037918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31696252
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436841 eV

  energy without entropy =       -6.48436841  energy(sigma->0) =       -6.48436841


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1020: real time      0.1020
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3294: real time      0.3295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1841804E-05  (-0.1248672E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.13946E-04    rms(broyden)= 0.13931E-04
  rms(prec ) = 0.29424E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8448
  0.9487  2.7408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306351
  -Hartree energ DENC   =       -24.94416448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598643
  PAW double counting   =        15.51431457      -15.55014273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711399
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437026 eV

  energy without entropy =       -6.48437026  energy(sigma->0) =       -6.48437026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1033
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3311: real time      0.3312

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1696708E-05  (-0.1644974E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.77863E-05    rms(broyden)= 0.77841E-05
  rms(prec ) = 0.15779E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3606
  1.0103  3.4689  2.6026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306351
  -Hartree energ DENC   =       -24.94402882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596578
  PAW double counting   =        15.51420236      -15.55002999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723122
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437195 eV

  energy without entropy =       -6.48437195  energy(sigma->0) =       -6.48437195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1076: real time      0.1077
    MIXING:  cpu time      0.0997: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time      0.3366: real time      0.3369

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1092948E-05  (-0.2610648E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.26097E-05    rms(broyden)= 0.26095E-05
  rms(prec ) = 0.44859E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2255
  4.2787  2.6349  0.9942  0.9942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306351
  -Hartree energ DENC   =       -24.94407958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597410
  PAW double counting   =        15.51443205      -15.55026030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718925
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437305 eV

  energy without entropy =       -6.48437305  energy(sigma->0) =       -6.48437305


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    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
    --------------------------------------------
      LOOP:  cpu time      0.1262: real time      0.1263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3022541E-07  (-0.3281642E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306351
  -Hartree energ DENC   =       -24.94406962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597266
  PAW double counting   =        15.51439428      -15.55022243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719790
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437308 eV

  energy without entropy =       -6.48437308  energy(sigma->0) =       -6.48437308


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4088     alpha+bet : -0.0552

 val. band max:       -9.6585989502   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053190320   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4532799182
 Fermi energy:        -9.5844817259

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2053      0.00000
      3      -0.1755      0.00000
      4       0.8903      0.00000
      5       0.8933      0.00000
      6       1.3241      0.00000
      7       1.3655      0.00000
      8       1.4044      0.00000
      9       1.7412      0.00000
     10       2.2515      0.00000
     11       2.2578      0.00000
     12       2.6566      0.00000
     13       2.6691      0.00000
     14       2.7160      0.00000
     15       2.8195      0.00000
     16       2.8683      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.001  -0.005
 -4.032  -6.860   0.002  -0.003  -0.010
  0.001   0.002  -0.344  -0.000  -0.002
 -0.001  -0.003  -0.000  -0.343   0.003
 -0.005  -0.010  -0.002   0.003  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.036   0.066   0.234
 -0.368   0.054   0.005  -0.010  -0.034
 -0.036   0.005   0.001  -0.001  -0.003
  0.066  -0.010  -0.001   0.002   0.006
  0.234  -0.034  -0.003   0.006   0.022


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1379: real time      0.1379
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0852: real time      0.0852
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.1001: real time      0.1001
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.82720    -2.39406    -1.58007    -2.21288    -0.62352     4.06846
  Hartree     9.84148     7.48381     7.61876    -0.35916    -0.10121     0.66033
  E(xc)      -5.39892    -5.60548    -5.59365    -0.03241    -0.00913     0.05959
  Local     -26.53643   -14.11797   -14.82878     1.91928     0.54079    -3.52866
  n-local    -5.13210    -4.62278    -4.65195     0.07993     0.02248    -0.14693
  augment     0.20753     0.23178     0.23039     0.00380     0.00107    -0.00700
  Kinetic    12.46315    18.92845    18.55839     1.01442     0.28579    -1.86506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.71835    -0.08649    -0.23718     0.41298     0.11626    -0.75927
  in kB      -4.35528    -0.13858    -0.38001     0.66166     0.18627    -1.21648
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -1.52 kB
  Total+kin.    -4.331      -0.138      -0.097       0.658       0.199      -1.300

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.257E+01 0.472E+01   -.169E+02 0.259E+01 -.476E+01   0.327E+01 -.501E+00 0.920E+00   0.768E-05 -.103E-05 0.800E-06
   -.168E+02 0.257E+01 -.472E+01   0.169E+02 -.259E+01 0.476E+01   -.327E+01 0.501E+00 -.920E+00   -.768E-05 0.103E-05 -.800E-06
 -----------------------------------------------------------------------------------------------
   -.522E-09 0.993E-10 -.158E-09   0.000E+00 0.000E+00 0.000E+00   -.346E-10 0.157E-10 -.951E-11   0.386E-09 -.912E-10 0.119E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.57150      5.06566      4.87928         3.149969     -0.482690      0.887321
      5.42850      4.93434      5.12072        -3.149969      0.482690     -0.887321
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437308 eV

  energy  without entropy=       -6.48437308  energy(sigma->0) =       -6.48437308
 d Force =-0.3520672E-05[-0.171E-02, 0.170E-02]  d Energy =-0.1354073E-05-0.217E-05
 d Force =-0.2163187E-04[ 0.911E-02,-0.915E-02]  d Ewald  =-0.2164491E-04 0.130E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1399: real time      0.1399


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484373  see above
  kinetic energy EKIN   =         0.088697
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1029.29 K)
  nose potential ES     =        -0.108048
  nose kinetic   EPS    =         0.020867
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482857 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.780 BETA=-0.810
    WAVPRE:  cpu time      0.0935: real time      0.0935
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0106: real time      0.0107
     LOOP+:  cpu time      2.4814: real time      2.4840


--------------------------------------- Ionic step       91  -------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0309: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1102
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3551: real time      0.3553

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9386092E-05  (-0.2475177E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355561 magnetization 

 Broyden mixing:
  rms(total) = 0.25993E-04    rms(broyden)= 0.24561E-04
  rms(prec ) = 0.49595E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308216
  -Hartree energ DENC   =       -24.94384381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594709
  PAW double counting   =        15.51387200      -15.54969957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31740796
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436366 eV

  energy without entropy =       -6.48436366  energy(sigma->0) =       -6.48436366


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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      0.1075: real time      0.1076
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3303: real time      0.3304

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1390341E-05  (-0.4050644E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.17439E-04    rms(broyden)= 0.17340E-04
  rms(prec ) = 0.39214E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7300
  0.7300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308216
  -Hartree energ DENC   =       -24.94377378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593474
  PAW double counting   =        15.51375992      -15.54958713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31746740
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436505 eV

  energy without entropy =       -6.48436505  energy(sigma->0) =       -6.48436505


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1303: real time      0.1303

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9226329E-06  (-0.2877094E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308216
  -Hartree energ DENC   =       -24.94386191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594663
  PAW double counting   =        15.51388053      -15.54970806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31739175
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436597 eV

  energy without entropy =       -6.48436597  energy(sigma->0) =       -6.48436597


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4188     alpha+bet : -0.0552

 val. band max:       -9.6586958772   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053019235   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4533939538
 Fermi energy:        -9.5845508258

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2053      0.00000
      3      -0.1844      0.00000
      4       0.8836      0.00000
      5       0.8902      0.00000
      6       1.2758      0.00000
      7       1.3795      0.00000
      8       1.4056      0.00000
      9       1.7389      0.00000
     10       2.2384      0.00000
     11       2.2471      0.00000
     12       2.6560      0.00000
     13       2.6677      0.00000
     14       2.7070      0.00000
     15       2.7774      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
 -2.340  -4.032   0.001  -0.001  -0.005
 -4.032  -6.860   0.002  -0.003  -0.010
  0.001   0.002  -0.344  -0.000  -0.002
 -0.001  -0.003  -0.000  -0.343   0.002
 -0.005  -0.010  -0.002   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.036   0.059   0.236
 -0.368   0.054   0.005  -0.009  -0.034
 -0.036   0.005   0.001  -0.001  -0.003
  0.059  -0.009  -0.001   0.001   0.005
  0.236  -0.034  -0.003   0.005   0.022


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1444: real time      0.1444
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0846: real time      0.0846
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0974: 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      12.06705    -2.38854    -1.82543    -2.24894    -0.55785     3.64058
  Hartree     9.88128     7.48474     7.57809    -0.36502    -0.09055     0.59088
  E(xc)      -5.39540    -5.60536    -5.59719    -0.03294    -0.00817     0.05332
  Local     -26.74593   -14.12280   -14.61453     1.95057     0.48383    -3.15755
  n-local    -5.14071    -4.62299    -4.64318     0.08123     0.02011    -0.13148
  augment     0.20713     0.23176     0.23076     0.00387     0.00095    -0.00627
  Kinetic    12.35412    18.92601    18.67004     1.03097     0.25568    -1.66890
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.76274    -0.08745    -0.19170     0.41973     0.10400    -0.67941
  in kB      -4.42639    -0.14011    -0.30714     0.67248     0.16663    -1.08854
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -1.54 kB
  Total+kin.    -4.410      -0.140      -0.062       0.670       0.176      -1.152

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.419E+01   -.170E+02 0.261E+01 -.422E+01   0.329E+01 -.505E+00 0.817E+00   -.472E-04 0.842E-05 -.480E-05
   -.169E+02 0.259E+01 -.419E+01   0.170E+02 -.261E+01 0.422E+01   -.329E+01 0.505E+00 -.817E+00   0.472E-04 -.842E-05 0.479E-05
 -----------------------------------------------------------------------------------------------
   0.729E-09 -.699E-09 0.265E-09   0.000E+00 0.000E+00 0.000E+00   0.242E-10 -.197E-09 0.382E-10   -.496E-09 0.734E-09 -.219E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.56798      5.06619      4.89285         3.175829     -0.486562      0.787538
      5.43202      4.93381      5.10715        -3.175829      0.486562     -0.787538
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436597 eV

  energy  without entropy=       -6.48436597  energy(sigma->0) =       -6.48436597
 d Force =-0.3754108E-05[-0.145E-02, 0.144E-02]  d Energy =-0.7103343E-05 0.335E-05
 d Force =-0.1865013E-04[ 0.774E-02,-0.777E-02]  d Ewald  =-0.1864970E-04-0.428E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484366  see above
  kinetic energy EKIN   =         0.074081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  859.67 K)
  nose potential ES     =        -0.103377
  nose kinetic   EPS    =         0.030947
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482715 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.732 BETA=-0.763
    WAVPRE:  cpu time      0.0934: real time      0.0934
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      1.5038: real time      1.5059


--------------------------------------- Ionic step       92  -------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    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      0.1052: real time      0.1052
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3500: real time      0.3501

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8425472E-06  (-0.1024752E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355554 magnetization 

 Broyden mixing:
  rms(total) = 0.60534E-04    rms(broyden)= 0.60043E-04
  rms(prec ) = 0.76355E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309773
  -Hartree energ DENC   =       -24.94449038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97603421
  PAW double counting   =        15.51412234      -15.54995247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31686376
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436589 eV

  energy without entropy =       -6.48436589  energy(sigma->0) =       -6.48436589


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1313721E-06  (-0.5959783E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355554 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309773
  -Hartree energ DENC   =       -24.94411990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597858
  PAW double counting   =        15.51354361      -15.54937183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718065
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436602 eV

  energy without entropy =       -6.48436602  energy(sigma->0) =       -6.48436602


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4122     alpha+bet : -0.0552

 val. band max:       -9.6585903259   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2054010553   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4531892707
 Fermi energy:        -9.5846129582

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2054      0.00000
      3      -0.1791      0.00000
      4       0.8890      0.00000
      5       0.8911      0.00000
      6       1.3299      0.00000
      7       1.3528      0.00000
      8       1.4002      0.00000
      9       1.7480      0.00000
     10       2.2376      0.00000
     11       2.2509      0.00000
     12       2.6598      0.00000
     13       2.6673      0.00000
     14       2.7113      0.00000
     15       2.8250      0.00000
     16       2.8446      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.001  -0.005
 -4.032  -6.860   0.002  -0.002  -0.010
  0.001   0.002  -0.344  -0.000  -0.002
 -0.001  -0.002  -0.000  -0.343   0.002
 -0.005  -0.010  -0.002   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.036   0.052   0.238
 -0.368   0.054   0.005  -0.008  -0.035
 -0.036   0.005   0.001  -0.001  -0.003
  0.052  -0.008  -0.001   0.001   0.005
  0.238  -0.035  -0.003   0.005   0.022


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1376: real time      0.1377
    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      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.26090    -2.38409    -2.02371    -2.27805    -0.49653     3.24091
  Hartree     9.91336     7.48546     7.54520    -0.36974    -0.08060     0.52602
  E(xc)      -5.39263    -5.60534    -5.60010    -0.03336    -0.00727     0.04748
  Local     -26.91513   -14.12668   -14.44139     1.97579     0.43065    -2.81091
  n-local    -5.14763    -4.62314    -4.63606     0.08228     0.01789    -0.11705
  augment     0.20679     0.23175     0.23109     0.00392     0.00085    -0.00557
  Kinetic    12.26598    18.92388    18.76003     1.04429     0.22758    -1.48570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.79861    -0.08842    -0.15519     0.42513     0.09258    -0.60483
  in kB      -4.48387    -0.14167    -0.24865     0.68113     0.14832    -0.96904
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =     -1.55 kB
  Total+kin.    -4.473      -0.141      -0.045       0.680       0.155      -1.015

 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
 -----------------------------------------------------------------------------------------------
   0.170E+02 -.261E+01 0.371E+01   -.171E+02 0.262E+01 -.373E+01   0.332E+01 -.508E+00 0.723E+00   0.172E-04 -.295E-05 0.393E-05
   -.170E+02 0.261E+01 -.371E+01   0.171E+02 -.262E+01 0.373E+01   -.332E+01 0.508E+00 -.723E+00   -.172E-04 0.295E-05 -.393E-05
 -----------------------------------------------------------------------------------------------
   -.222E-08 0.148E-08 -.498E-09   0.000E+00 0.000E+00 0.000E+00   -.114E-09 0.381E-09 -.524E-10   0.156E-08 -.132E-08 0.381E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.56516      5.06661      4.90523         3.196486     -0.489640      0.696563
      5.43484      4.93339      5.09477        -3.196486      0.489640     -0.696563
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436602 eV

  energy  without entropy=       -6.48436602  energy(sigma->0) =       -6.48436602
 d Force =-0.2620938E-05[-0.119E-02, 0.118E-02]  d Energy = 0.5128633E-07-0.267E-05
 d Force =-0.1556594E-04[ 0.634E-02,-0.637E-02]  d Ewald  =-0.1557245E-04 0.651E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484366  see above
  kinetic energy EKIN   =         0.059985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  696.10 K)
  nose potential ES     =        -0.097909
  nose kinetic   EPS    =         0.039634
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482655 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.697 BETA=-0.728
    WAVPRE:  cpu time      0.0928: real time      0.0928
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0107: real time      0.0107
     LOOP+:  cpu time      1.1553: real time      1.1573


--------------------------------------- Ionic step       93  -------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    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      0.1065: real time      0.1065
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3517: real time      0.3519

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2848573E-05  (-0.8979831E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355575 magnetization 

 Broyden mixing:
  rms(total) = 0.43283E-04    rms(broyden)= 0.42837E-04
  rms(prec ) = 0.55262E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311041
  -Hartree energ DENC   =       -24.94379997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592946
  PAW double counting   =        15.51237300      -15.54819919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31746319
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436304 eV

  energy without entropy =       -6.48436304  energy(sigma->0) =       -6.48436304


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3752935E-06  (-0.3310856E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355575 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311041
  -Hartree energ DENC   =       -24.94403068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596457
  PAW double counting   =        15.51273855      -15.54856597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726673
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436342 eV

  energy without entropy =       -6.48436342  energy(sigma->0) =       -6.48436342


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4154     alpha+bet : -0.0552

 val. band max:       -9.6586333661   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053653240   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4532680422
 Fermi energy:        -9.5846767577

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2054      0.00000
      3      -0.1812      0.00000
      4       0.8889      0.00000
      5       0.8931      0.00000
      6       1.3296      0.00000
      7       1.3491      0.00000
      8       1.3914      0.00000
      9       1.7398      0.00000
     10       2.2305      0.00000
     11       2.2446      0.00000
     12       2.6562      0.00000
     13       2.6675      0.00000
     14       2.7152      0.00000
     15       2.8137      0.00000
     16       2.8411      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.001  -0.005
 -4.032  -6.860   0.002  -0.002  -0.010
  0.001   0.002  -0.344  -0.000  -0.002
 -0.001  -0.002  -0.000  -0.343   0.002
 -0.005  -0.010  -0.002   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.046   0.239
 -0.368   0.054   0.005  -0.007  -0.035
 -0.037   0.005   0.001  -0.001  -0.003
  0.046  -0.007  -0.001   0.001   0.004
  0.239  -0.035  -0.003   0.004   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1435: real time      0.1437
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0977: 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      12.41486    -2.38057    -2.18118    -2.30113    -0.44041     2.87496
  Hartree     9.93892     7.48606     7.51912    -0.37348    -0.07149     0.46663
  E(xc)      -5.39038    -5.60527    -5.60237    -0.03370    -0.00645     0.04212
  Local     -27.04963   -14.12977   -14.30389     1.99582     0.38198    -2.49354
  n-local    -5.15317    -4.62329    -4.63043     0.08311     0.01587    -0.10384
  augment     0.20654     0.23175     0.23136     0.00396     0.00076    -0.00494
  Kinetic    12.19605    18.92238    18.83171     1.05487     0.20186    -1.31798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.82706    -0.08896    -0.12594     0.42945     0.08212    -0.53658
  in kB      -4.52946    -0.14253    -0.20178     0.68805     0.13157    -0.85969
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.57 kB
  Total+kin.    -4.523      -0.142      -0.037       0.687       0.136      -0.893

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.171E+02 -.262E+01 0.327E+01   -.172E+02 0.264E+01 -.329E+01   0.333E+01 -.510E+00 0.638E+00   -.204E-04 0.235E-05 -.467E-05
   -.171E+02 0.262E+01 -.327E+01   0.172E+02 -.264E+01 0.329E+01   -.333E+01 0.510E+00 -.638E+00   0.204E-04 -.235E-05 0.467E-05
 -----------------------------------------------------------------------------------------------
   0.146E-08 0.364E-10 0.159E-09   0.000E+00 0.000E+00 0.000E+00   0.173E-09 0.715E-10 0.149E-10   -.107E-08 -.514E-11 -.978E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.56294      5.06694      4.91636         3.212942     -0.492088      0.614807
      5.43706      4.93306      5.08364        -3.212942      0.492088     -0.614807
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436342 eV

  energy  without entropy=       -6.48436342  energy(sigma->0) =       -6.48436342
 d Force =-0.1326418E-05[-0.949E-03, 0.946E-03]  d Energy =-0.2604651E-05 0.128E-05
 d Force =-0.1267661E-04[ 0.507E-02,-0.509E-02]  d Ewald  =-0.1268084E-04 0.423E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1394: real time      0.1394


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484363  see above
  kinetic energy EKIN   =         0.047511
  kin. lattice  EKIN_LAT=         0.000000  (temperature  551.34 K)
  nose potential ES     =        -0.091876
  nose kinetic   EPS    =         0.046073
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482655 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.674 BETA=-0.705
    WAVPRE:  cpu time      0.0848: real time      0.0849
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1544: real time      1.1567


--------------------------------------- Ionic step       94  -------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: 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      0.1077: real time      0.1077
    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) : 0.1770907E-05  (-0.3772280E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.14393E-04    rms(broyden)= 0.13765E-04
  rms(prec ) = 0.24678E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312057
  -Hartree energ DENC   =       -24.94410283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597513
  PAW double counting   =        15.51218924      -15.54801718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721265
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436127 eV

  energy without entropy =       -6.48436127  energy(sigma->0) =       -6.48436127


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4612930E-06  (-0.1389381E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312057
  -Hartree energ DENC   =       -24.94408868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597295
  PAW double counting   =        15.51219339      -15.54802132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436173 eV

  energy without entropy =       -6.48436173  energy(sigma->0) =       -6.48436173


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4161     alpha+bet : -0.0552

 val. band max:       -9.6586125346   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2051479773   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4534645573
 Fermi energy:        -9.5846314643

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2051      0.00000
      3      -0.1813      0.00000
      4       0.8886      0.00000
      5       0.8931      0.00000
      6       1.3273      0.00000
      7       1.3537      0.00000
      8       1.3867      0.00000
      9       1.7369      0.00000
     10       2.2295      0.00000
     11       2.2417      0.00000
     12       2.6542      0.00000
     13       2.6670      0.00000
     14       2.7165      0.00000
     15       2.8114      0.00000
     16       2.8452      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.001  -0.005
 -4.032  -6.860   0.002  -0.002  -0.010
  0.001   0.002  -0.344  -0.000  -0.002
 -0.001  -0.002  -0.000  -0.344   0.002
 -0.005  -0.010  -0.002   0.002  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.040   0.240
 -0.368   0.054   0.005  -0.006  -0.035
 -0.037   0.005   0.001  -0.001  -0.003
  0.040  -0.006  -0.001   0.001   0.004
  0.240  -0.035  -0.003   0.004   0.023


------------------------ 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      0.0133: real time      0.0133
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0116: real time      0.0116
    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      12.53572    -2.37781    -2.30479    -2.31921    -0.38977     2.54466
  Hartree     9.95894     7.48651     7.49862    -0.37642    -0.06327     0.41302
  E(xc)      -5.38863    -5.60524    -5.60418    -0.03397    -0.00571     0.03728
  Local     -27.15514   -14.13217   -14.19595     2.01150     0.33805    -2.20704
  n-local    -5.15749    -4.62338    -4.62600     0.08376     0.01404    -0.09191
  augment     0.20634     0.23175     0.23160     0.00399     0.00067    -0.00438
  Kinetic    12.14108    18.92108    18.88786     1.06317     0.17865    -1.16655
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.84943    -0.08953    -0.10309     0.43282     0.07267    -0.47492
  in kB      -4.56530    -0.14344    -0.16517     0.69345     0.11643    -0.76091
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.58 kB
  Total+kin.    -4.561      -0.143      -0.035       0.693       0.120      -0.784

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.263E+01 0.288E+01   -.173E+02 0.265E+01 -.290E+01   0.335E+01 -.512E+00 0.562E+00   0.381E-05 -.138E-05 -.997E-06
   -.172E+02 0.263E+01 -.288E+01   0.173E+02 -.265E+01 0.290E+01   -.335E+01 0.512E+00 -.562E+00   -.381E-05 0.138E-05 0.997E-06
 -----------------------------------------------------------------------------------------------
   0.602E-09 -.434E-09 -.761E-11   0.000E+00 0.000E+00 0.000E+00   -.150E-08 -.367E-09 0.194E-09   -.335E-09 0.434E-09 0.482E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.56120      5.06720      4.92626         3.225707     -0.493970      0.541990
      5.43880      4.93280      5.07374        -3.225707      0.493970     -0.541990
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436173 eV

  energy  without entropy=       -6.48436173  energy(sigma->0) =       -6.48436173
 d Force =-0.9607330E-06[-0.745E-03, 0.743E-03]  d Energy =-0.1684908E-05 0.724E-06
 d Force =-0.1014573E-04[ 0.397E-02,-0.399E-02]  d Ewald  =-0.1015821E-04 0.125E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1370: 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  =        -6.484362  see above
  kinetic energy EKIN   =         0.037102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.55 K)
  nose potential ES     =        -0.085484
  nose kinetic   EPS    =         0.050051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482692 eV

  maximum distance moved by ions :      0.89E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.660 BETA=-0.690
    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      1.1370: real time      1.1391


--------------------------------------- Ionic step       95  -------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0684
    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      0.1055: real time      0.1056
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3505: real time      0.3507

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8043597E-06  (-0.2388000E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.16430E-04    rms(broyden)= 0.16192E-04
  rms(prec ) = 0.19551E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312861
  -Hartree energ DENC   =       -24.94410380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597556
  PAW double counting   =        15.51195263      -15.54778088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722062
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436208 eV

  energy without entropy =       -6.48436208  energy(sigma->0) =       -6.48436208


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    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      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6836937E-07  (-0.2207514E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312861
  -Hartree energ DENC   =       -24.94411228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597665
  PAW double counting   =        15.51191705      -15.54774525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721335
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436215 eV

  energy without entropy =       -6.48436215  energy(sigma->0) =       -6.48436215


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4071     alpha+bet : -0.0552

 val. band max:       -9.6586066767   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2049520397   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4536546370
 Fermi energy:        -9.5844665182

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2050      0.00000
      3      -0.1740      0.00000
      4       0.8908      0.00000
      5       0.8915      0.00000
      6       1.3291      0.00000
      7       1.3710      0.00000
      8       1.3987      0.00000
      9       1.7444      0.00000
     10       2.2503      0.00000
     11       2.2575      0.00000
     12       2.6585      0.00000
     13       2.6688      0.00000
     14       2.7149      0.00000
     15       2.8317      0.00000
     16       2.8721      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.001  -0.005
 -4.032  -6.860   0.002  -0.002  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.001  -0.002  -0.000  -0.344   0.002
 -0.005  -0.011  -0.002   0.002  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.035   0.240
 -0.368   0.054   0.005  -0.005  -0.035
 -0.037   0.005   0.001  -0.001  -0.004
  0.035  -0.005  -0.001   0.001   0.003
  0.240  -0.035  -0.004   0.003   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1381: real time      0.1382
    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      0.0120: real time      0.0120
    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      12.62994    -2.37567    -2.40114    -2.33329    -0.34450     2.24933
  Hartree     9.97456     7.48686     7.48263    -0.37871    -0.05592     0.36507
  E(xc)      -5.38726    -5.60521    -5.60559    -0.03418    -0.00504     0.03294
  Local     -27.23741   -14.13404   -14.11180     2.02371     0.29879    -1.95088
  n-local    -5.16086    -4.62346    -4.62255     0.08427     0.01241    -0.08124
  augment     0.20618     0.23175     0.23180     0.00401     0.00059    -0.00387
  Kinetic    12.09821    18.92009    18.93168     1.06963     0.15789    -1.03112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.86691    -0.08994    -0.08521     0.43545     0.06422    -0.41976
  in kB      -4.59329    -0.14410    -0.13652     0.69767     0.10289    -0.67254
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.59 kB
  Total+kin.    -4.591      -0.144      -0.035       0.697       0.105      -0.688

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.172E+02 -.264E+01 0.254E+01   -.173E+02 0.265E+01 -.256E+01   0.336E+01 -.514E+00 0.495E+00   0.161E-04 -.235E-05 0.879E-06
   -.172E+02 0.264E+01 -.254E+01   0.173E+02 -.265E+01 0.256E+01   -.336E+01 0.514E+00 -.495E+00   -.161E-04 0.235E-05 -.879E-06
 -----------------------------------------------------------------------------------------------
   -.100E-08 0.264E-09 -.842E-10   0.000E+00 0.000E+00 0.000E+00   -.292E-10 0.563E-10 0.206E-10   0.634E-09 -.310E-09 0.433E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55985      5.06740      4.93502         3.235646     -0.495436      0.477598
      5.44015      4.93260      5.06498        -3.235646      0.495436     -0.477598
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436215 eV

  energy  without entropy=       -6.48436215  energy(sigma->0) =       -6.48436215
 d Force =-0.1087262E-05[-0.579E-03, 0.577E-03]  d Energy = 0.4114361E-06-0.150E-05
 d Force =-0.8028262E-05[ 0.309E-02,-0.310E-02]  d Ewald  =-0.8039809E-05 0.115E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484362  see above
  kinetic energy EKIN   =         0.028758
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.72 K)
  nose potential ES     =        -0.078904
  nose kinetic   EPS    =         0.051761
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482747 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.653 BETA=-0.682
    WAVPRE:  cpu time      0.0841: real time      0.0841
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1431: real time      1.1452


--------------------------------------- Ionic step       96  -------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0685
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1082: real time      0.1082
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3488: real time      0.3489

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1808610E-05  (-0.1716240E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.79897E-05    rms(broyden)= 0.77667E-05
  rms(prec ) = 0.16521E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313492
  -Hartree energ DENC   =       -24.94407259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597161
  PAW double counting   =        15.51143176      -15.54725976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725264
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436027 eV

  energy without entropy =       -6.48436027  energy(sigma->0) =       -6.48436027


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1298: real time      0.1299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2034264E-06  (-0.1942876E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313492
  -Hartree energ DENC   =       -24.94404220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596659
  PAW double counting   =        15.51138421      -15.54721205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727837
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436047 eV

  energy without entropy =       -6.48436047  energy(sigma->0) =       -6.48436047


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4137     alpha+bet : -0.0552

 val. band max:       -9.6586391863   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047933364   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538458499
 Fermi energy:        -9.5844900892

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1796      0.00000
      4       0.8868      0.00000
      5       0.8901      0.00000
      6       1.2973      0.00000
      7       1.3770      0.00000
      8       1.4031      0.00000
      9       1.7379      0.00000
     10       2.2497      0.00000
     11       2.2538      0.00000
     12       2.6604      0.00000
     13       2.6660      0.00000
     14       2.7105      0.00000
     15       2.7969      0.00000
     16       2.8736      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.001  -0.005
 -4.032  -6.860   0.002  -0.001  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.001  -0.001  -0.000  -0.344   0.001
 -0.005  -0.011  -0.002   0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.031   0.241
 -0.368   0.054   0.005  -0.005  -0.035
 -0.037   0.005   0.001  -0.000  -0.004
  0.031  -0.005  -0.000   0.000   0.003
  0.241  -0.035  -0.004   0.003   0.023


------------------------ 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      0.0858: real time      0.0858
    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      12.70315    -2.37401    -2.47601    -2.34421    -0.30425     1.98672
  Hartree     9.98670     7.48714     7.47022    -0.38048    -0.04939     0.32245
  E(xc)      -5.38619    -5.60518    -5.60666    -0.03433    -0.00446     0.02910
  Local     -27.30136   -14.13549   -14.04642     2.03318     0.26388    -1.72312
  n-local    -5.16349    -4.62352    -4.61987     0.08466     0.01096    -0.07175
  augment     0.20605     0.23175     0.23192     0.00403     0.00052    -0.00341
  Kinetic    12.06493    18.91935    18.96573     1.07464     0.13945    -0.91074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.88045    -0.09023    -0.07133     0.43749     0.05671    -0.37075
  in kB      -4.61500    -0.14457    -0.11429     0.70094     0.09086    -0.59401
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -4.614      -0.145      -0.035       0.701       0.092      -0.605

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+02 -.264E+01 0.224E+01   -.174E+02 0.266E+01 -.226E+01   0.336E+01 -.515E+00 0.437E+00   -.370E-05 0.126E-05 -.909E-06
   -.173E+02 0.264E+01 -.224E+01   0.174E+02 -.266E+01 0.226E+01   -.336E+01 0.515E+00 -.437E+00   0.370E-05 -.126E-05 0.909E-06
 -----------------------------------------------------------------------------------------------
   0.116E-08 -.108E-09 0.772E-10   0.000E+00 0.000E+00 0.000E+00   0.102E-09 0.216E-11 -.197E-10   -.823E-09 0.402E-10 -.217E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55880      5.06756      4.94274         3.243349     -0.496566      0.420829
      5.44120      4.93244      5.05726        -3.243349      0.496566     -0.420829
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436047 eV

  energy  without entropy=       -6.48436047  energy(sigma->0) =       -6.48436047
 d Force =-0.1059702E-05[-0.448E-03, 0.446E-03]  d Energy =-0.1673553E-05 0.614E-06
 d Force =-0.6310566E-05[ 0.239E-02,-0.240E-02]  d Ewald  =-0.6311555E-05 0.989E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484360  see above
  kinetic energy EKIN   =         0.022244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.13 K)
  nose potential ES     =        -0.072274
  nose kinetic   EPS    =         0.051590
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482800 eV

  maximum distance moved by ions :      0.69E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.653 BETA=-0.680
    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      1.1457: real time      1.1477


--------------------------------------- Ionic step       97  -------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    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      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3456

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1417711E-05  (-0.8558329E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.11556E-04    rms(broyden)= 0.11479E-04
  rms(prec ) = 0.19447E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313987
  -Hartree energ DENC   =       -24.94400695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596108
  PAW double counting   =        15.51103238      -15.54686003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731163
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435885 eV

  energy without entropy =       -6.48435885  energy(sigma->0) =       -6.48435885


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0484
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1291: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3097029E-06  (-0.9743246E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313987
  -Hartree energ DENC   =       -24.94401633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596220
  PAW double counting   =        15.51105960      -15.54688728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730364
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435916 eV

  energy without entropy =       -6.48435916  energy(sigma->0) =       -6.48435916


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4144     alpha+bet : -0.0552

 val. band max:       -9.6586518191   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046773677   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4539744514
 Fermi energy:        -9.5845110376

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2047      0.00000
      3      -0.1803      0.00000
      4       0.8861      0.00000
      5       0.8902      0.00000
      6       1.2933      0.00000
      7       1.3763      0.00000
      8       1.4060      0.00000
      9       1.7376      0.00000
     10       2.2498      0.00000
     11       2.2525      0.00000
     12       2.6609      0.00000
     13       2.6657      0.00000
     14       2.7112      0.00000
     15       2.7916      0.00000
     16       2.8722      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.001  -0.005
 -4.032  -6.860   0.002  -0.001  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.001  -0.001  -0.000  -0.344   0.001
 -0.005  -0.011  -0.002   0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.028   0.241
 -0.368   0.054   0.005  -0.004  -0.035
 -0.037   0.005   0.001  -0.000  -0.004
  0.028  -0.004  -0.000   0.000   0.003
  0.241  -0.035  -0.004   0.003   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1344: real time      0.1344
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0847: real time      0.0847
    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      12.76002    -2.37273    -2.53415    -2.35268    -0.26856     1.75376
  Hartree     9.99614     7.48735     7.46059    -0.38185    -0.04359     0.28465
  E(xc)      -5.38536    -5.60515    -5.60749    -0.03446    -0.00393     0.02569
  Local     -27.35103   -14.13662   -13.99566     2.04053     0.23292    -1.52107
  n-local    -5.16553    -4.62357    -4.61778     0.08497     0.00967    -0.06334
  augment     0.20594     0.23174     0.23199     0.00405     0.00045    -0.00301
  Kinetic    12.03910    18.91879    18.99218     1.07852     0.12309    -0.80396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.89098    -0.09046    -0.06058     0.43907     0.05005    -0.32729
  in kB      -4.63186    -0.14493    -0.09707     0.70347     0.08020    -0.52437
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.60 kB
  Total+kin.    -4.631      -0.145      -0.036       0.703       0.081      -0.532

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+02 -.265E+01 0.197E+01   -.174E+02 0.267E+01 -.199E+01   0.337E+01 -.516E+00 0.385E+00   -.137E-04 0.289E-05 0.371E-06
   -.173E+02 0.265E+01 -.197E+01   0.174E+02 -.267E+01 0.199E+01   -.337E+01 0.516E+00 -.385E+00   0.137E-04 -.289E-05 -.372E-06
 -----------------------------------------------------------------------------------------------
   -.746E-09 0.247E-09 0.244E-09   0.000E+00 0.000E+00 0.000E+00   -.120E-09 0.856E-10 0.703E-10   0.725E-09 0.732E-10 -.156E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55799      5.06768      4.94955         3.249332     -0.497441      0.370800
      5.44201      4.93232      5.05045        -3.249332      0.497441     -0.370800
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435916 eV

  energy  without entropy=       -6.48435916  energy(sigma->0) =       -6.48435916
 d Force =-0.8993594E-06[-0.346E-03, 0.345E-03]  d Energy =-0.1311435E-05 0.412E-06
 d Force =-0.4944909E-05[ 0.185E-02,-0.186E-02]  d Ewald  =-0.4945511E-05 0.601E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484359  see above
  kinetic energy EKIN   =         0.017242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  200.09 K)
  nose potential ES     =        -0.065703
  nose kinetic   EPS    =         0.049972
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482848 eV

  maximum distance moved by ions :      0.60E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.657 BETA=-0.683
    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      1.1373: real time      1.1393


--------------------------------------- Ionic step       98  -------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3435

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3446745E-06  (-0.4400894E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.48772E-05    rms(broyden)= 0.47848E-05
  rms(prec ) = 0.72066E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314374
  -Hartree energ DENC   =       -24.94410717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597400
  PAW double counting   =        15.51097256      -15.54680067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722809
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435920 eV

  energy without entropy =       -6.48435920  energy(sigma->0) =       -6.48435920


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1285: real time      0.1286

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4294698E-07  (-0.3388720E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314374
  -Hartree energ DENC   =       -24.94408350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597060
  PAW double counting   =        15.51093255      -15.54676051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724855
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435924 eV

  energy without entropy =       -6.48435924  energy(sigma->0) =       -6.48435924


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4114     alpha+bet : -0.0552

 val. band max:       -9.6586242740   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2048049516   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538193224
 Fermi energy:        -9.5845442935

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1781      0.00000
      4       0.8883      0.00000
      5       0.8904      0.00000
      6       1.3155      0.00000
      7       1.3624      0.00000
      8       1.4076      0.00000
      9       1.7430      0.00000
     10       2.2523      0.00000
     11       2.2549      0.00000
     12       2.6632      0.00000
     13       2.6651      0.00000
     14       2.7126      0.00000
     15       2.8085      0.00000
     16       2.8619      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.001  -0.005
 -4.032  -6.860   0.002  -0.001  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.001  -0.001  -0.000  -0.344   0.001
 -0.005  -0.011  -0.002   0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.024   0.242
 -0.368   0.054   0.005  -0.004  -0.035
 -0.037   0.005   0.001  -0.000  -0.004
  0.024  -0.004  -0.000   0.000   0.002
  0.242  -0.035  -0.004   0.002   0.023


------------------------ 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      0.0843: real time      0.0843
    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      12.80425    -2.37174    -2.57937    -2.35925    -0.23689     1.54708
  Hartree    10.00346     7.48751     7.45309    -0.38292    -0.03845     0.25110
  E(xc)      -5.38472    -5.60515    -5.60816    -0.03456    -0.00347     0.02266
  Local     -27.38963   -14.13749   -13.95616     2.04622     0.20546    -1.34181
  n-local    -5.16711    -4.62361    -4.61616     0.08521     0.00853    -0.05588
  augment     0.20586     0.23173     0.23204     0.00406     0.00040    -0.00266
  Kinetic    12.01898    18.91831    19.01271     1.08153     0.10858    -0.70921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.89917    -0.09068    -0.05228     0.44029     0.04415    -0.28872
  in kB      -4.64499    -0.14528    -0.08376     0.70542     0.07074    -0.46258
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.61 kB
  Total+kin.    -4.644      -0.145      -0.036       0.705       0.071      -0.468

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+02 -.265E+01 0.174E+01   -.174E+02 0.267E+01 -.175E+01   0.337E+01 -.517E+00 0.339E+00   0.507E-05 -.660E-06 0.225E-05
   -.173E+02 0.265E+01 -.174E+01   0.174E+02 -.267E+01 0.175E+01   -.337E+01 0.517E+00 -.339E+00   -.507E-05 0.660E-06 -.225E-05
 -----------------------------------------------------------------------------------------------
   0.453E-09 -.225E-09 -.138E-09   0.000E+00 0.000E+00 0.000E+00   0.438E-10 0.401E-11 -.389E-10   -.390E-09 0.429E-09 0.938E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55736      5.06777      4.95556         3.253966     -0.498122      0.326618
      5.44264      4.93223      5.04444        -3.253966      0.498122     -0.326618
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435924 eV

  energy  without entropy=       -6.48435924  energy(sigma->0) =       -6.48435924
 d Force =-0.8161465E-06[-0.269E-03, 0.268E-03]  d Energy = 0.7791856E-07-0.894E-06
 d Force =-0.3872486E-05[ 0.143E-02,-0.144E-02]  d Ewald  =-0.3872851E-05 0.365E-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  =        -6.484359  see above
  kinetic energy EKIN   =         0.013437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  155.93 K)
  nose potential ES     =        -0.059272
  nose kinetic   EPS    =         0.047307
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482887 eV

  maximum distance moved by ions :      0.53E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.665 BETA=-0.688
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1361: real time      1.1379


--------------------------------------- Ionic step       99  -------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: 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      0.1048: real time      0.1048
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3452

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1500752E-05  (-0.2947774E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.40752E-05    rms(broyden)= 0.40327E-05
  rms(prec ) = 0.11361E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314678
  -Hartree energ DENC   =       -24.94408070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597031
  PAW double counting   =        15.51074701      -15.54657483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725269
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435770 eV

  energy without entropy =       -6.48435770  energy(sigma->0) =       -6.48435770


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: 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      0.1288: real time      0.1289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2151096E-06  (-0.4359464E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314678
  -Hartree energ DENC   =       -24.94407390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596938
  PAW double counting   =        15.51074151      -15.54656934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725877
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435791 eV

  energy without entropy =       -6.48435791  energy(sigma->0) =       -6.48435791


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5847     XC(G=0):  -0.4130     alpha+bet : -0.0552

 val. band max:       -9.6586293839   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2049298201   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4536995638
 Fermi energy:        -9.5846672833

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2049      0.00000
      3      -0.1792      0.00000
      4       0.8895      0.00000
      5       0.8909      0.00000
      6       1.3341      0.00000
      7       1.3494      0.00000
      8       1.3950      0.00000
      9       1.7440      0.00000
     10       2.2366      0.00000
     11       2.2478      0.00000
     12       2.6607      0.00000
     13       2.6670      0.00000
     14       2.7126      0.00000
     15       2.8192      0.00000
     16       2.8420      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.001  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.001  -0.000  -0.344   0.001
 -0.005  -0.011  -0.002   0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.021   0.242
 -0.368   0.054   0.005  -0.003  -0.035
 -0.037   0.005   0.001  -0.000  -0.004
  0.021  -0.003  -0.000   0.000   0.002
  0.242  -0.035  -0.004   0.002   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.83874    -2.37096    -2.61464    -2.36437    -0.20875     1.36336
  Hartree    10.00918     7.48764     7.44725    -0.38375    -0.03389     0.22128
  E(xc)      -5.38422    -5.60514    -5.60868    -0.03463    -0.00306     0.01997
  Local     -27.41976   -14.13816   -13.92537     2.05066     0.18105    -1.18247
  n-local    -5.16835    -4.62364    -4.61490     0.08539     0.00752    -0.04924
  augment     0.20579     0.23173     0.23209     0.00406     0.00035    -0.00234
  Kinetic    12.00331    18.91797    19.02874     1.08387     0.09568    -0.62500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.90555    -0.09082    -0.04575     0.44124     0.03891    -0.25445
  in kB      -4.65521    -0.14551    -0.07330     0.70694     0.06234    -0.40767
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -4.655      -0.145      -0.036       0.707       0.063      -0.411

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+02 -.265E+01 0.153E+01   -.175E+02 0.267E+01 -.154E+01   0.338E+01 -.517E+00 0.298E+00   0.752E-06 -.589E-06 -.937E-06
   -.173E+02 0.265E+01 -.153E+01   0.175E+02 -.267E+01 0.154E+01   -.338E+01 0.517E+00 -.298E+00   -.752E-06 0.589E-06 0.937E-06
 -----------------------------------------------------------------------------------------------
   0.614E-10 0.307E-09 0.304E-09   0.000E+00 0.000E+00 0.000E+00   -.420E-11 0.801E-10 0.780E-10   0.960E-11 0.284E-09 -.200E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55687      5.06784      4.96088         3.257586     -0.498650      0.287509
      5.44313      4.93216      5.03912        -3.257586      0.498650     -0.287509
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435791 eV

  energy  without entropy=       -6.48435791  energy(sigma->0) =       -6.48435791
 d Force =-0.7519489E-06[-0.211E-03, 0.209E-03]  d Energy =-0.1328589E-05 0.577E-06
 d Force =-0.3035838E-05[ 0.112E-02,-0.113E-02]  d Ewald  =-0.3036060E-05 0.222E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484358  see above
  kinetic energy EKIN   =         0.010554
  kin. lattice  EKIN_LAT=         0.000000  (temperature  122.47 K)
  nose potential ES     =        -0.053044
  nose kinetic   EPS    =         0.043931
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482917 eV

  maximum distance moved by ions :      0.47E-03

      MLFF:  cpu time      0.0002: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.676 BETA=-0.696
    WAVPRE:  cpu time      0.0832: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1379: real time      1.1404


--------------------------------------- Ionic step      100  -------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0690
    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      0.1033: real time      0.1033
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3482: real time      0.3485

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3767520E-06  (-0.2224895E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.42310E-05    rms(broyden)= 0.42084E-05
  rms(prec ) = 0.99260E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314916
  -Hartree energ DENC   =       -24.94406378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596869
  PAW double counting   =        15.51061472      -15.54644259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726995
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435732 eV

  energy without entropy =       -6.48435732  energy(sigma->0) =       -6.48435732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: 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      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1790628E-06  (-0.7718945E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314916
  -Hartree energ DENC   =       -24.94408061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597104
  PAW double counting   =        15.51063644      -15.54646438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725558
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435750 eV

  energy without entropy =       -6.48435750  energy(sigma->0) =       -6.48435750


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4135     alpha+bet : -0.0552

 val. band max:       -9.6586277889   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2050916300   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4535361589
 Fermi energy:        -9.5846142427

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2051      0.00000
      3      -0.1796      0.00000
      4       0.8891      0.00000
      5       0.8906      0.00000
      6       1.3355      0.00000
      7       1.3506      0.00000
      8       1.3901      0.00000
      9       1.7439      0.00000
     10       2.2350      0.00000
     11       2.2453      0.00000
     12       2.6585      0.00000
     13       2.6667      0.00000
     14       2.7126      0.00000
     15       2.8207      0.00000
     16       2.8507      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.001  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.001  -0.000  -0.344   0.001
 -0.005  -0.011  -0.002   0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.019   0.242
 -0.368   0.054   0.005  -0.003  -0.035
 -0.037   0.005   0.001  -0.000  -0.004
  0.019  -0.003  -0.000   0.000   0.002
  0.242  -0.035  -0.004   0.002   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1358: real time      0.1358
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0840
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0975: 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      12.86573    -2.37036    -2.64222    -2.36836    -0.18366     1.19950
  Hartree    10.01365     7.48774     7.44267    -0.38440    -0.02981     0.19469
  E(xc)      -5.38383    -5.60513    -5.60908    -0.03469    -0.00269     0.01757
  Local     -27.44332   -14.13869   -13.90128     2.05413     0.15929    -1.04035
  n-local    -5.16931    -4.62366    -4.61391     0.08553     0.00662    -0.04332
  augment     0.20575     0.23173     0.23214     0.00407     0.00031    -0.00206
  Kinetic    11.99104    18.91769    19.04129     1.08570     0.08418    -0.54988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.91056    -0.09093    -0.04064     0.44198     0.03423    -0.22386
  in kB      -4.66324    -0.14569    -0.06511     0.70813     0.05485    -0.35866
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -4.663      -0.146      -0.035       0.708       0.055      -0.361

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+02 -.266E+01 0.135E+01   -.175E+02 0.267E+01 -.135E+01   0.338E+01 -.518E+00 0.262E+00   0.326E-05 -.963E-06 -.230E-05
   -.173E+02 0.266E+01 -.135E+01   0.175E+02 -.267E+01 0.135E+01   -.338E+01 0.518E+00 -.262E+00   -.326E-05 0.967E-06 0.230E-05
 -----------------------------------------------------------------------------------------------
   0.370E-09 -.258E-08 -.358E-09   0.000E+00 0.000E+00 0.000E+00   0.795E-11 -.335E-09 -.858E-10   0.587E-10 0.368E-08 0.152E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55648      5.06790      4.96561         3.260413     -0.499061      0.252748
      5.44352      4.93210      5.03439        -3.260413      0.499061     -0.252748
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435750 eV

  energy  without entropy=       -6.48435750  energy(sigma->0) =       -6.48435750
 d Force =-0.5502440E-06[-0.166E-03, 0.165E-03]  d Energy =-0.4127987E-06-0.137E-06
 d Force =-0.2384717E-05[ 0.885E-03,-0.890E-03]  d Ewald  =-0.2384855E-05 0.138E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484357  see above
  kinetic energy EKIN   =         0.008370
  kin. lattice  EKIN_LAT=         0.000000  (temperature   97.13 K)
  nose potential ES     =        -0.047067
  nose kinetic   EPS    =         0.040114
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482940 eV

  maximum distance moved by ions :      0.42E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.688 BETA=-0.707
    WAVPRE:  cpu time      0.0830: 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      1.1363: real time      1.1386


--------------------------------------- Ionic step      101  -------------------------------------------




--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3516: real time      0.3516

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7862212E-07  (-0.1649436E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.30034E-05    rms(broyden)= 0.29855E-05
  rms(prec ) = 0.73900E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315104
  -Hartree energ DENC   =       -24.94407503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597042
  PAW double counting   =        15.51053478      -15.54636273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726230
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435740 eV

  energy without entropy =       -6.48435740  energy(sigma->0) =       -6.48435740


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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
    --------------------------------------------
      LOOP:  cpu time      0.1295: real time      0.1296

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6115915E-07  (-0.1854836E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315104
  -Hartree energ DENC   =       -24.94406766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596909
  PAW double counting   =        15.51052416      -15.54635208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726844
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435746 eV

  energy without entropy =       -6.48435746  energy(sigma->0) =       -6.48435746


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4120     alpha+bet : -0.0552

 val. band max:       -9.6586342206   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2051330289   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4535011918
 Fermi energy:        -9.5845847035

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2051      0.00000
      3      -0.1785      0.00000
      4       0.8894      0.00000
      5       0.8899      0.00000
      6       1.3321      0.00000
      7       1.3590      0.00000
      8       1.3901      0.00000
      9       1.7465      0.00000
     10       2.2379      0.00000
     11       2.2463      0.00000
     12       2.6600      0.00000
     13       2.6664      0.00000
     14       2.7113      0.00000
     15       2.8266      0.00000
     16       2.8568      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.001  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.001  -0.000  -0.344   0.001
 -0.005  -0.011  -0.002   0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.016   0.242
 -0.368   0.054   0.005  -0.002  -0.035
 -0.037   0.005   0.001  -0.000  -0.004
  0.016  -0.002  -0.000   0.000   0.002
  0.242  -0.035  -0.004   0.002   0.023


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.88691    -2.36989    -2.66387    -2.37150    -0.16118     1.05272
  Hartree    10.01716     7.48782     7.43908    -0.38491    -0.02616     0.17086
  E(xc)      -5.38352    -5.60512    -5.60939    -0.03473    -0.00236     0.01542
  Local     -27.46182   -14.13910   -13.88237     2.05684     0.13979    -0.91304
  n-local    -5.17007    -4.62367    -4.61313     0.08565     0.00581    -0.03802
  augment     0.20571     0.23173     0.23218     0.00407     0.00028    -0.00181
  Kinetic    11.98140    18.91747    19.05113     1.08714     0.07387    -0.48258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.91449    -0.09102    -0.03662     0.44257     0.03004    -0.19646
  in kB      -4.66953    -0.14584    -0.05868     0.70907     0.04813    -0.31476
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.669      -0.146      -0.035       0.709       0.048      -0.316

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 0.118E+01   -.175E+02 0.268E+01 -.119E+01   0.338E+01 -.518E+00 0.230E+00   0.346E-06 -.345E-06 -.107E-05
   -.174E+02 0.266E+01 -.118E+01   0.175E+02 -.268E+01 0.119E+01   -.338E+01 0.518E+00 -.230E+00   -.347E-06 0.349E-06 0.107E-05
 -----------------------------------------------------------------------------------------------
   0.125E-08 -.297E-08 0.265E-09   0.000E+00 0.000E+00 0.000E+00   0.998E-10 -.648E-09 0.124E-09   -.767E-09 0.438E-08 0.965E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55618      5.06794      4.96984         3.262622     -0.499380      0.221683
      5.44382      4.93206      5.03016        -3.262622      0.499380     -0.221683
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435746 eV

  energy  without entropy=       -6.48435746  energy(sigma->0) =       -6.48435746
 d Force =-0.3181867E-06[-0.132E-03, 0.132E-03]  d Energy =-0.3928157E-07-0.279E-06
 d Force =-0.1877660E-05[ 0.706E-03,-0.710E-03]  d Ewald  =-0.1877748E-05 0.876E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1377: 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  =        -6.484357  see above
  kinetic energy EKIN   =         0.006713
  kin. lattice  EKIN_LAT=         0.000000  (temperature   77.90 K)
  nose potential ES     =        -0.041377
  nose kinetic   EPS    =         0.036064
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482958 eV

  maximum distance moved by ions :      0.38E-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      0.0095
     LOOP+:  cpu time      1.1429: real time      1.1449


--------------------------------------- Ionic step      102  -------------------------------------------




--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3435

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5567230E-05  (-0.6537265E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355561 magnetization 

 Broyden mixing:
  rms(total) = 0.67672E-03    rms(broyden)= 0.67386E-03
  rms(prec ) = 0.82024E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315252
  -Hartree energ DENC   =       -24.94407152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597197
  PAW double counting   =        15.51052768      -15.54635555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726336
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435183 eV

  energy without entropy =       -6.48435183  energy(sigma->0) =       -6.48435183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3260: real time      0.3261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2866803E-05  (-0.1786893E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.47596E-03    rms(broyden)= 0.47555E-03
  rms(prec ) = 0.58207E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9209
  2.9209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315252
  -Hartree energ DENC   =       -24.94398497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595879
  PAW double counting   =        15.51043400      -15.54626144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31734003
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435470 eV

  energy without entropy =       -6.48435470  energy(sigma->0) =       -6.48435470


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0483: 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      0.1250: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5323210E-06  (-0.1292111E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315252
  -Hartree energ DENC   =       -24.94409698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597357
  PAW double counting   =        15.51056291      -15.54639094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724275
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435523 eV

  energy without entropy =       -6.48435523  energy(sigma->0) =       -6.48435523


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4084     alpha+bet : -0.0552

 val. band max:       -9.6586213746   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043456431   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542757315
 Fermi energy:        -9.5845709333

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2043      0.00000
      3      -0.1753      0.00000
      4       0.8900      0.00000
      5       0.8914      0.00000
      6       1.3313      0.00000
      7       1.3648      0.00000
      8       1.3964      0.00000
      9       1.7531      0.00000
     10       2.2429      0.00000
     11       2.2497      0.00000
     12       2.6577      0.00000
     13       2.6709      0.00000
     14       2.7209      0.00000
     15       2.8295      0.00000
     16       2.8569      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.001  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.001  -0.000  -0.344   0.001
 -0.005  -0.011  -0.002   0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.014   0.243
 -0.368   0.054   0.005  -0.002  -0.035
 -0.037   0.005   0.001  -0.000  -0.004
  0.014  -0.002  -0.000   0.000   0.001
  0.243  -0.035  -0.004   0.001   0.023


------------------------ 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      0.0133: 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      0.0976: 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      12.90358    -2.36952    -2.68091    -2.37396    -0.14093     0.92054
  Hartree    10.01993     7.48788     7.43625    -0.38531    -0.02287     0.14939
  E(xc)      -5.38329    -5.60512    -5.60964    -0.03477    -0.00207     0.01352
  Local     -27.47637   -14.13942   -13.86750     2.05898     0.12223    -0.79840
  n-local    -5.17067    -4.62369    -4.61252     0.08573     0.00508    -0.03326
  augment     0.20568     0.23172     0.23221     0.00408     0.00024    -0.00159
  Kinetic    11.97381    18.91730    19.05888     1.08827     0.06459    -0.42192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.91759    -0.09110    -0.03347     0.44303     0.02626    -0.17171
  in kB      -4.67449    -0.14596    -0.05363     0.70981     0.04208    -0.27511
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.674      -0.146      -0.034       0.710       0.042      -0.276

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 0.103E+01   -.175E+02 0.268E+01 -.104E+01   0.339E+01 -.518E+00 0.201E+00   0.918E-05 -.161E-05 -.148E-04
   -.174E+02 0.266E+01 -.103E+01   0.175E+02 -.268E+01 0.104E+01   -.339E+01 0.518E+00 -.201E+00   -.918E-05 0.160E-05 0.148E-04
 -----------------------------------------------------------------------------------------------
   -.141E-08 0.116E-08 0.429E-09   0.000E+00 0.000E+00 0.000E+00   -.670E-10 0.358E-09 0.908E-10   0.684E-09 -.842E-09 -.164E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55595      5.06798      4.97364         3.264360     -0.499629      0.193687
      5.44405      4.93202      5.02636        -3.264360      0.499629     -0.193687
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435523 eV

  energy  without entropy=       -6.48435523  energy(sigma->0) =       -6.48435523
 d Force =-0.4179278E-06[-0.107E-03, 0.106E-03]  d Energy =-0.2229265E-05 0.181E-05
 d Force =-0.1481620E-05[ 0.570E-03,-0.573E-03]  d Ewald  =-0.1481675E-05 0.551E-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  =        -6.484355  see above
  kinetic energy EKIN   =         0.005449
  kin. lattice  EKIN_LAT=         0.000000  (temperature   63.24 K)
  nose potential ES     =        -0.036002
  nose kinetic   EPS    =         0.031939
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482969 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      0.0909: real time      0.0909
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      1.4659: real time      1.4681


--------------------------------------- Ionic step      103  -------------------------------------------




--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1063: real time      0.1063
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3467: real time      0.3469

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4093717E-05  (-0.5349408E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.60476E-03    rms(broyden)= 0.60204E-03
  rms(prec ) = 0.75260E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315369
  -Hartree energ DENC   =       -24.94409125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597503
  PAW double counting   =        15.51051784      -15.54634578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724657
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435060 eV

  energy without entropy =       -6.48435060  energy(sigma->0) =       -6.48435060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1093: real time      0.1093
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3378: real time      0.3378

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1953788E-05  (-0.1415696E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.42400E-03    rms(broyden)= 0.42362E-03
  rms(prec ) = 0.53315E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8987
  2.8987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315369
  -Hartree energ DENC   =       -24.94409515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597490
  PAW double counting   =        15.51055558      -15.54638335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724466
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435256 eV

  energy without entropy =       -6.48435256  energy(sigma->0) =       -6.48435256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0265: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8179411E-06  (-0.1019027E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315369
  -Hartree energ DENC   =       -24.94407617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597101
  PAW double counting   =        15.51041494      -15.54624283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726046
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435337 eV

  energy without entropy =       -6.48435337  energy(sigma->0) =       -6.48435337


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4097     alpha+bet : -0.0552

 val. band max:       -9.6586302286   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2041015039   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4545287246
 Fermi energy:        -9.5845801236

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2041      0.00000
      3      -0.1763      0.00000
      4       0.8895      0.00000
      5       0.8914      0.00000
      6       1.3282      0.00000
      7       1.3654      0.00000
      8       1.3964      0.00000
      9       1.7492      0.00000
     10       2.2419      0.00000
     11       2.2468      0.00000
     12       2.6497      0.00000
     13       2.6711      0.00000
     14       2.7274      0.00000
     15       2.8268      0.00000
     16       2.8569      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.001  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.001  -0.000  -0.344   0.001
 -0.005  -0.011  -0.002   0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.012   0.243
 -0.368   0.054   0.005  -0.002  -0.035
 -0.037   0.005   0.001  -0.000  -0.004
  0.012  -0.002  -0.000   0.000   0.001
  0.243  -0.035  -0.004   0.001   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1373: real time      0.1373
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0843
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.91672    -2.36923    -2.69434    -2.37590    -0.12260     0.80082
  Hartree    10.02212     7.48794     7.43403    -0.38562    -0.01990     0.12995
  E(xc)      -5.38310    -5.60511    -5.60983    -0.03480    -0.00180     0.01177
  Local     -27.48787   -14.13969   -13.85577     2.06066     0.10633    -0.69456
  n-local    -5.17114    -4.62370    -4.61204     0.08580     0.00442    -0.02893
  augment     0.20566     0.23172     0.23223     0.00408     0.00021    -0.00138
  Kinetic    11.96785    18.91719    19.06501     1.08916     0.05618    -0.36701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92001    -0.09114    -0.03096     0.44339     0.02284    -0.14934
  in kB      -4.67837    -0.14602    -0.04960     0.71040     0.03660    -0.23927
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.678      -0.146      -0.034       0.710       0.037      -0.240

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 0.896E+00   -.175E+02 0.268E+01 -.903E+00   0.339E+01 -.519E+00 0.175E+00   -.338E-05 0.233E-06 -.832E-05
   -.174E+02 0.266E+01 -.896E+00   0.175E+02 -.268E+01 0.903E+00   -.339E+01 0.519E+00 -.175E+00   0.339E-05 -.233E-06 0.832E-05
 -----------------------------------------------------------------------------------------------
   -.232E-08 0.256E-09 0.772E-10   0.000E+00 0.000E+00 0.000E+00   -.168E-09 -.110E-10 -.363E-11   0.183E-08 -.668E-10 0.441E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55576      5.06800      4.97708         3.265748     -0.499829      0.168447
      5.44424      4.93200      5.02292        -3.265748      0.499829     -0.168447
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435337 eV

  energy  without entropy=       -6.48435337  energy(sigma->0) =       -6.48435337
 d Force =-0.4647816E-06[-0.875E-04, 0.866E-04]  d Energy =-0.1854309E-05 0.139E-05
 d Force =-0.1170759E-05[ 0.466E-03,-0.468E-03]  d Ewald  =-0.1170796E-05 0.368E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1391: real time      0.1392


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484353  see above
  kinetic energy EKIN   =         0.004482
  kin. lattice  EKIN_LAT=         0.000000  (temperature   52.01 K)
  nose potential ES     =        -0.030963
  nose kinetic   EPS    =         0.027857
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482977 eV

  maximum distance moved by ions :      0.31E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0873: real time      0.0873
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.4814: real time      1.4834


--------------------------------------- Ionic step      104  -------------------------------------------




--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0684
    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      0.1071: real time      0.1071
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3468: real time      0.3469

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2561962E-05  (-0.4431165E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355558 magnetization 

 Broyden mixing:
  rms(total) = 0.55124E-03    rms(broyden)= 0.54869E-03
  rms(prec ) = 0.68838E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315462
  -Hartree energ DENC   =       -24.94408655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597434
  PAW double counting   =        15.51042168      -15.54624957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434999 eV

  energy without entropy =       -6.48434999  energy(sigma->0) =       -6.48434999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1059: real time      0.1059
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3285: real time      0.3286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1698084E-05  (-0.1072446E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.38198E-03    rms(broyden)= 0.38166E-03
  rms(prec ) = 0.48296E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8387
  2.8387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315462
  -Hartree energ DENC   =       -24.94396336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595447
  PAW double counting   =        15.51025187      -15.54607915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31735657
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435169 eV

  energy without entropy =       -6.48435169  energy(sigma->0) =       -6.48435169


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0305: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1048
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3310: real time      0.3313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1535703E-05  (-0.7596503E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.40618E-04    rms(broyden)= 0.40382E-04
  rms(prec ) = 0.75890E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8927
  0.9882  2.7971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315462
  -Hartree energ DENC   =       -24.94411015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597639
  PAW double counting   =        15.51050467      -15.54633273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723247
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435323 eV

  energy without entropy =       -6.48435323  energy(sigma->0) =       -6.48435323


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8680318E-06  (-0.7875975E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315462
  -Hartree energ DENC   =       -24.94410228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597485
  PAW double counting   =        15.51045870      -15.54628670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723971
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435410 eV

  energy without entropy =       -6.48435410  energy(sigma->0) =       -6.48435410


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4105     alpha+bet : -0.0552

 val. band max:       -9.6586198551   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2042434890   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4543763661
 Fermi energy:        -9.5845704911

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2042      0.00000
      3      -0.1771      0.00000
      4       0.8890      0.00000
      5       0.8910      0.00000
      6       1.3269      0.00000
      7       1.3651      0.00000
      8       1.3960      0.00000
      9       1.7472      0.00000
     10       2.2413      0.00000
     11       2.2460      0.00000
     12       2.6488      0.00000
     13       2.6699      0.00000
     14       2.7265      0.00000
     15       2.8256      0.00000
     16       2.8568      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.000  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.344   0.000
 -0.005  -0.011  -0.002   0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.011   0.243
 -0.368   0.054   0.005  -0.002  -0.035
 -0.037   0.005   0.001  -0.000  -0.004
  0.011  -0.002  -0.000   0.000   0.001
  0.243  -0.035  -0.004   0.001   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1411: real time      0.1412
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0842: real time      0.0842
    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      12.92709    -2.36900    -2.70494    -2.37743    -0.10590     0.69171
  Hartree    10.02384     7.48797     7.43227    -0.38587    -0.01718     0.11224
  E(xc)      -5.38295    -5.60511    -5.60999    -0.03482    -0.00155     0.01015
  Local     -27.49692   -14.13989   -13.84651     2.06199     0.09184    -0.59990
  n-local    -5.17151    -4.62371    -4.61166     0.08586     0.00381    -0.02499
  augment     0.20564     0.23172     0.23225     0.00409     0.00019    -0.00120
  Kinetic    11.96313    18.91707    19.06983     1.08986     0.04852    -0.31697
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92194    -0.09119    -0.02900     0.44368     0.01972    -0.12895
  in kB      -4.68146    -0.14611    -0.04647     0.71085     0.03160    -0.20661
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.681      -0.146      -0.033       0.711       0.032      -0.207

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 0.774E+00   -.175E+02 0.268E+01 -.780E+00   0.339E+01 -.519E+00 0.151E+00   0.409E-05 -.936E-06 -.714E-06
   -.174E+02 0.266E+01 -.774E+00   0.175E+02 -.268E+01 0.780E+00   -.339E+01 0.519E+00 -.151E+00   -.409E-05 0.936E-06 0.714E-06
 -----------------------------------------------------------------------------------------------
   -.635E-09 -.448E-10 0.976E-10   0.000E+00 0.000E+00 0.000E+00   -.685E-10 -.280E-10 0.473E-10   0.523E-09 0.676E-10 -.171E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55561      5.06802      4.98021         3.266821     -0.499982      0.145511
      5.44439      4.93198      5.01979        -3.266821      0.499982     -0.145511
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435410 eV

  energy  without entropy=       -6.48435410  energy(sigma->0) =       -6.48435410
 d Force =-0.1102399E-06[-0.721E-04, 0.718E-04]  d Energy = 0.7219162E-06-0.832E-06
 d Force =-0.9252968E-06[ 0.386E-03,-0.388E-03]  d Ewald  =-0.9253210E-06 0.242E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1379: real time      0.1380


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484354  see above
  kinetic energy EKIN   =         0.003737
  kin. lattice  EKIN_LAT=         0.000000  (temperature   43.36 K)
  nose potential ES     =        -0.026274
  nose kinetic   EPS    =         0.023907
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482985 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0865: real time      0.0865
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0100: real time      0.0100
     LOOP+:  cpu time      1.8061: real time      1.8086


--------------------------------------- Ionic step      105  -------------------------------------------




--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0687
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1102
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3487: real time      0.3489

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1512108E-06  (-0.3719022E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Broyden mixing:
  rms(total) = 0.51188E-03    rms(broyden)= 0.50971E-03
  rms(prec ) = 0.62110E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315535
  -Hartree energ DENC   =       -24.94408000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597208
  PAW double counting   =        15.51034584      -15.54617367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725910
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435308 eV

  energy without entropy =       -6.48435308  energy(sigma->0) =       -6.48435308


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0520
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3302: real time      0.3303

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1431024E-05  (-0.9838819E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.35838E-03    rms(broyden)= 0.35807E-03
  rms(prec ) = 0.43887E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8823
  2.8823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315535
  -Hartree energ DENC   =       -24.94401509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596154
  PAW double counting   =        15.51034355      -15.54617093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731535
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435451 eV

  energy without entropy =       -6.48435451  energy(sigma->0) =       -6.48435451


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    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      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8858509E-06  (-0.6478191E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315535
  -Hartree energ DENC   =       -24.94411129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597552
  PAW double counting   =        15.51043413      -15.54626222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723331
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435539 eV

  energy without entropy =       -6.48435539  energy(sigma->0) =       -6.48435539


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4095     alpha+bet : -0.0552

 val. band max:       -9.6586166545   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043930338   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542236207
 Fermi energy:        -9.5845605918

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1762      0.00000
      4       0.8893      0.00000
      5       0.8911      0.00000
      6       1.3280      0.00000
      7       1.3656      0.00000
      8       1.3978      0.00000
      9       1.7481      0.00000
     10       2.2442      0.00000
     11       2.2484      0.00000
     12       2.6530      0.00000
     13       2.6696      0.00000
     14       2.7231      0.00000
     15       2.8269      0.00000
     16       2.8579      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.000  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.344   0.000
 -0.005  -0.011  -0.002   0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.009   0.243
 -0.368   0.054   0.005  -0.001  -0.035
 -0.037   0.005   0.001  -0.000  -0.004
  0.009  -0.001  -0.000   0.000   0.001
  0.243  -0.035  -0.004   0.001   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1386: real time      0.1387
    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      0.0122: real time      0.0122
    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      12.93527    -2.36882    -2.71330    -2.37864    -0.09057     0.59160
  Hartree    10.02519     7.48800     7.43088    -0.38607    -0.01470     0.09600
  E(xc)      -5.38283    -5.60511    -5.61011    -0.03484    -0.00133     0.00869
  Local     -27.50405   -14.14004   -13.83921     2.06304     0.07855    -0.51310
  n-local    -5.17180    -4.62372    -4.61136     0.08590     0.00326    -0.02137
  augment     0.20563     0.23173     0.23227     0.00409     0.00016    -0.00103
  Kinetic    11.95942    18.91698    19.07362     1.09042     0.04150    -0.27113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92345    -0.09124    -0.02746     0.44391     0.01687    -0.11033
  in kB      -4.68388    -0.14618    -0.04400     0.71122     0.02704    -0.17677
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.684      -0.146      -0.033       0.711       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
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 0.662E+00   -.175E+02 0.268E+01 -.667E+00   0.339E+01 -.519E+00 0.129E+00   0.884E-05 -.150E-05 -.933E-05
   -.174E+02 0.266E+01 -.662E+00   0.175E+02 -.268E+01 0.667E+00   -.339E+01 0.519E+00 -.129E+00   -.884E-05 0.150E-05 0.933E-05
 -----------------------------------------------------------------------------------------------
   0.109E-09 -.111E-08 -.256E-09   0.000E+00 0.000E+00 0.000E+00   -.175E-10 -.318E-09 -.722E-10   -.679E-10 0.971E-09 0.276E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55550      5.06804      4.98308         3.267671     -0.500102      0.124363
      5.44450      4.93196      5.01692        -3.267671      0.500102     -0.124363
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435539 eV

  energy  without entropy=       -6.48435539  energy(sigma->0) =       -6.48435539
 d Force =-0.6683090E-07[-0.608E-04, 0.607E-04]  d Energy = 0.1297632E-05-0.136E-05
 d Force =-0.7300172E-06[ 0.324E-03,-0.325E-03]  d Ewald  =-0.7300309E-06 0.137E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484355  see above
  kinetic energy EKIN   =         0.003160
  kin. lattice  EKIN_LAT=         0.000000  (temperature   36.67 K)
  nose potential ES     =        -0.021949
  nose kinetic   EPS    =         0.020154
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482991 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0855: real time      0.0855
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0100: real time      0.0100
     LOOP+:  cpu time      1.4755: real time      1.4776


--------------------------------------- Ionic step      106  -------------------------------------------




--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0695
    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      0.1066: real time      0.1066
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3473: real time      0.3474

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1569790E-05  (-0.3170597E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355558 magnetization 

 Broyden mixing:
  rms(total) = 0.47227E-03    rms(broyden)= 0.47012E-03
  rms(prec ) = 0.58712E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315592
  -Hartree energ DENC   =       -24.94410240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597549
  PAW double counting   =        15.51039607      -15.54622406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724038
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435294 eV

  energy without entropy =       -6.48435294  energy(sigma->0) =       -6.48435294


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3260: real time      0.3261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1059804E-05  (-0.7307802E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.32400E-03    rms(broyden)= 0.32374E-03
  rms(prec ) = 0.40827E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8033
  2.8033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315592
  -Hartree energ DENC   =       -24.94399606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595839
  PAW double counting   =        15.51031402      -15.54614141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31733129
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435400 eV

  energy without entropy =       -6.48435400  energy(sigma->0) =       -6.48435400


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1292: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8412673E-06  (-0.5257846E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315592
  -Hartree energ DENC   =       -24.94409654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597363
  PAW double counting   =        15.51041236      -15.54624035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724630
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435484 eV

  energy without entropy =       -6.48435484  energy(sigma->0) =       -6.48435484


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4095     alpha+bet : -0.0552

 val. band max:       -9.6586231491   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043060097   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4543171394
 Fermi energy:        -9.5845657022

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2043      0.00000
      3      -0.1762      0.00000
      4       0.8895      0.00000
      5       0.8912      0.00000
      6       1.3278      0.00000
      7       1.3656      0.00000
      8       1.3977      0.00000
      9       1.7473      0.00000
     10       2.2443      0.00000
     11       2.2479      0.00000
     12       2.6508      0.00000
     13       2.6702      0.00000
     14       2.7255      0.00000
     15       2.8265      0.00000
     16       2.8581      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.000  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.344   0.000
 -0.005  -0.011  -0.002   0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.008   0.243
 -0.368   0.054   0.005  -0.001  -0.035
 -0.037   0.005   0.001  -0.000  -0.004
  0.008  -0.001  -0.000   0.000   0.001
  0.243  -0.035  -0.004   0.001   0.023


------------------------ 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      0.0843: real time      0.0844
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0979: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.94168    -2.36867    -2.71985    -2.37959    -0.07641     0.49911
  Hartree    10.02625     7.48803     7.42980    -0.38622    -0.01240     0.08098
  E(xc)      -5.38273    -5.60511    -5.61021    -0.03485    -0.00112     0.00733
  Local     -27.50965   -14.14017   -13.83349     2.06386     0.06627    -0.43286
  n-local    -5.17204    -4.62372    -4.61113     0.08594     0.00275    -0.01803
  augment     0.20562     0.23173     0.23229     0.00409     0.00014    -0.00087
  Kinetic    11.95651    18.91692    19.07660     1.09085     0.03501    -0.22869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92463    -0.09125    -0.02623     0.44409     0.01423    -0.09303
  in kB      -4.68577    -0.14620    -0.04202     0.71150     0.02280    -0.14905
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.686      -0.146      -0.033       0.712       0.023      -0.149

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 0.558E+00   -.175E+02 0.268E+01 -.562E+00   0.339E+01 -.519E+00 0.109E+00   0.403E-05 -.750E-06 -.736E-05
   -.174E+02 0.266E+01 -.558E+00   0.175E+02 -.268E+01 0.562E+00   -.339E+01 0.519E+00 -.109E+00   -.403E-05 0.750E-06 0.736E-05
 -----------------------------------------------------------------------------------------------
   0.254E-10 0.147E-09 -.908E-11   0.000E+00 0.000E+00 0.000E+00   0.144E-10 0.387E-10 0.106E-10   0.267E-10 -.143E-09 -.461E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55540      5.06805      4.98573         3.268340     -0.500197      0.104894
      5.44460      4.93195      5.01427        -3.268340      0.500197     -0.104894
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435484 eV

  energy  without entropy=       -6.48435484  energy(sigma->0) =       -6.48435484
 d Force =-0.2108938E-06[-0.518E-04, 0.514E-04]  d Energy =-0.5545695E-06 0.344E-06
 d Force =-0.5731984E-06[ 0.276E-03,-0.277E-03]  d Ewald  =-0.5732101E-06 0.117E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484355  see above
  kinetic energy EKIN   =         0.002711
  kin. lattice  EKIN_LAT=         0.000000  (temperature   31.46 K)
  nose potential ES     =        -0.017998
  nose kinetic   EPS    =         0.016648
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482995 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0838: real time      0.0839
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.4701: real time      1.4723


--------------------------------------- Ionic step      107  -------------------------------------------




--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1073: real time      0.1073
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3480: real time      0.3481

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1184385E-05  (-0.2740281E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355559 magnetization 

 Broyden mixing:
  rms(total) = 0.43534E-03    rms(broyden)= 0.43335E-03
  rms(prec ) = 0.54316E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315637
  -Hartree energ DENC   =       -24.94409582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597458
  PAW double counting   =        15.51037757      -15.54620553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724641
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435281 eV

  energy without entropy =       -6.48435281  energy(sigma->0) =       -6.48435281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    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      0.1259: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9994144E-06  (-0.6567783E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355559 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315637
  -Hartree energ DENC   =       -24.94396403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595436
  PAW double counting   =        15.51022625      -15.54605357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31735961
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435381 eV

  energy without entropy =       -6.48435381  energy(sigma->0) =       -6.48435381


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4094     alpha+bet : -0.0552

 val. band max:       -9.6586798069   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043235259   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4543562810
 Fermi energy:        -9.5846206749

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2043      0.00000
      3      -0.1760      0.00000
      4       0.8898      0.00000
      5       0.8913      0.00000
      6       1.3280      0.00000
      7       1.3657      0.00000
      8       1.3978      0.00000
      9       1.7470      0.00000
     10       2.2447      0.00000
     11       2.2480      0.00000
     12       2.6504      0.00000
     13       2.6705      0.00000
     14       2.7261      0.00000
     15       2.8265      0.00000
     16       2.8584      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.000  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.344   0.000
 -0.005  -0.011  -0.002   0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.006   0.243
 -0.368   0.054   0.005  -0.001  -0.036
 -0.037   0.005   0.001  -0.000  -0.004
  0.006  -0.001  -0.000   0.000   0.001
  0.243  -0.036  -0.004   0.001   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1401: real time      0.1402
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0978: 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      12.94666    -2.36856    -2.72495    -2.38033    -0.06324     0.41306
  Hartree    10.02709     7.48806     7.42896    -0.38634    -0.01024     0.06686
  E(xc)      -5.38262    -5.60508    -5.61028    -0.03487    -0.00089     0.00578
  Local     -27.51404   -14.14028   -13.82904     2.06451     0.05480    -0.35795
  n-local    -5.17222    -4.62373    -4.61095     0.08596     0.00227    -0.01488
  augment     0.20561     0.23173     0.23231     0.00410     0.00011    -0.00071
  Kinetic    11.95424    18.91690    19.07896     1.09119     0.02887    -0.18865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92553    -0.09122    -0.02523     0.44423     0.01169    -0.07649
  in kB      -4.68723    -0.14615    -0.04043     0.71173     0.01874    -0.12255
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.687      -0.146      -0.032       0.712       0.019      -0.123

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 0.462E+00   -.175E+02 0.268E+01 -.465E+00   0.339E+01 -.519E+00 0.896E-01   -.310E-04 0.437E-05 -.654E-04
   -.174E+02 0.266E+01 -.462E+00   0.175E+02 -.268E+01 0.465E+00   -.339E+01 0.519E+00 -.896E-01   0.310E-04 -.437E-05 0.654E-04
 -----------------------------------------------------------------------------------------------
   0.183E-09 0.105E-08 -.270E-10   0.000E+00 0.000E+00 0.000E+00   0.637E-10 0.244E-09 0.459E-10   -.131E-09 -.324E-09 0.896E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55533      5.06806      4.98819         3.268891     -0.500277      0.086222
      5.44467      4.93194      5.01181        -3.268891      0.500277     -0.086222
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435381 eV

  energy  without entropy=       -6.48435381  energy(sigma->0) =       -6.48435381
 d Force =-0.1591313E-05[-0.476E-04, 0.444E-04]  d Energy =-0.1026238E-05-0.565E-06
 d Force =-0.4459799E-06[ 0.239E-03,-0.240E-03]  d Ewald  =-0.4459872E-06 0.727E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484354  see above
  kinetic energy EKIN   =         0.002359
  kin. lattice  EKIN_LAT=         0.000000  (temperature   27.37 K)
  nose potential ES     =        -0.014427
  nose kinetic   EPS    =         0.013424
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482998 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0846: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      1.1452: real time      1.1473


--------------------------------------- Ionic step      108  -------------------------------------------




--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0698
    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      0.1031: real time      0.1031
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3839827E-06  (-0.2413621E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355561 magnetization 

 Broyden mixing:
  rms(total) = 0.40813E-03    rms(broyden)= 0.40603E-03
  rms(prec ) = 0.51456E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315671
  -Hartree energ DENC   =       -24.94410415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597602
  PAW double counting   =        15.51040783      -15.54623584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723943
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435243 eV

  energy without entropy =       -6.48435243  energy(sigma->0) =       -6.48435243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3264: real time      0.3265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1031546E-05  (-0.5926355E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.28266E-03    rms(broyden)= 0.28240E-03
  rms(prec ) = 0.36191E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8278
  2.8278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315671
  -Hartree energ DENC   =       -24.94403618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596490
  PAW double counting   =        15.51033644      -15.54616403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729771
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435346 eV

  energy without entropy =       -6.48435346  energy(sigma->0) =       -6.48435346


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    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
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3316: real time      0.3317

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1184823E-05  (-0.4244363E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.31618E-04    rms(broyden)= 0.31438E-04
  rms(prec ) = 0.59430E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8965
  0.9899  2.8031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315671
  -Hartree energ DENC   =       -24.94408688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597228
  PAW double counting   =        15.51033803      -15.54616595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725526
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435465 eV

  energy without entropy =       -6.48435465  energy(sigma->0) =       -6.48435465


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6681221E-06  (-0.5091501E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315671
  -Hartree energ DENC   =       -24.94408628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597190
  PAW double counting   =        15.51032143      -15.54614934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725616
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435531 eV

  energy without entropy =       -6.48435531  energy(sigma->0) =       -6.48435531


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4101     alpha+bet : -0.0552

 val. band max:       -9.6586280776   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2043960994   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542319781
 Fermi energy:        -9.5845713951

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1766      0.00000
      4       0.8894      0.00000
      5       0.8911      0.00000
      6       1.3273      0.00000
      7       1.3650      0.00000
      8       1.3973      0.00000
      9       1.7455      0.00000
     10       2.2445      0.00000
     11       2.2475      0.00000
     12       2.6502      0.00000
     13       2.6696      0.00000
     14       2.7253      0.00000
     15       2.8256      0.00000
     16       2.8580      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.000  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.344   0.000
 -0.005  -0.011  -0.002   0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.005   0.243
 -0.368   0.054   0.005  -0.001  -0.036
 -0.037   0.005   0.001  -0.000  -0.004
  0.005  -0.001  -0.000   0.000   0.001
  0.243  -0.036  -0.004   0.001   0.023


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0849: real time      0.0849
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0988: 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      12.95047    -2.36847    -2.72884    -2.38090    -0.05090     0.33246
  Hartree    10.02771     7.48806     7.42831    -0.38643    -0.00826     0.05393
  E(xc)      -5.38260    -5.60510    -5.61034    -0.03487    -0.00075     0.00489
  Local     -27.51734   -14.14034   -13.82564     2.06500     0.04414    -0.28832
  n-local    -5.17235    -4.62373    -4.61080     0.08598     0.00183    -0.01201
  augment     0.20560     0.23173     0.23233     0.00410     0.00009    -0.00058
  Kinetic    11.95251    18.91684    19.08069     1.09145     0.02331    -0.15231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92625    -0.09128    -0.02454     0.44433     0.00948    -0.06194
  in kB      -4.68837    -0.14624    -0.03932     0.71190     0.01518    -0.09924
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.688      -0.146      -0.032       0.712       0.015      -0.099

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 0.372E+00   -.175E+02 0.268E+01 -.374E+00   0.339E+01 -.519E+00 0.725E-01   0.476E-06 -.218E-06 0.648E-06
   -.174E+02 0.266E+01 -.372E+00   0.175E+02 -.268E+01 0.374E+00   -.339E+01 0.519E+00 -.725E-01   -.476E-06 0.218E-06 -.648E-06
 -----------------------------------------------------------------------------------------------
   -.116E-09 -.646E-10 -.155E-10   0.000E+00 0.000E+00 0.000E+00   -.119E-10 -.352E-10 -.951E-11   0.901E-10 0.786E-10 0.174E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55528      5.06807      4.99049         3.269250     -0.500329      0.069890
      5.44472      4.93193      5.00951        -3.269250      0.500329     -0.069890
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435531 eV

  energy  without entropy=       -6.48435531  energy(sigma->0) =       -6.48435531
 d Force =-0.1368556E-05[-0.390E-04, 0.363E-04]  d Energy = 0.1501094E-05-0.287E-05
 d Force =-0.3413447E-06[ 0.209E-03,-0.210E-03]  d Ewald  =-0.3413498E-06 0.508E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484355  see above
  kinetic energy EKIN   =         0.002083
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.18 K)
  nose potential ES     =        -0.011243
  nose kinetic   EPS    =         0.010512
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483003 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7921: real time      1.7941


--------------------------------------- Ionic step      109  -------------------------------------------




--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0263: 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      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4138860E-06  (-0.2137937E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.38726E-03    rms(broyden)= 0.38563E-03
  rms(prec ) = 0.46978E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315696
  -Hartree energ DENC   =       -24.94408192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597136
  PAW double counting   =        15.51027729      -15.54610518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726001
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435506 eV

  energy without entropy =       -6.48435506  energy(sigma->0) =       -6.48435506


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1245: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7961531E-06  (-0.5748096E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315696
  -Hartree energ DENC   =       -24.94402601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596270
  PAW double counting   =        15.51025016      -15.54607772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730838
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435586 eV

  energy without entropy =       -6.48435586  energy(sigma->0) =       -6.48435586


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4093     alpha+bet : -0.0552

 val. band max:       -9.6586541877   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045631248   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540910630
 Fermi energy:        -9.5845904373

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2046      0.00000
      3      -0.1760      0.00000
      4       0.8896      0.00000
      5       0.8910      0.00000
      6       1.3279      0.00000
      7       1.3655      0.00000
      8       1.3989      0.00000
      9       1.7467      0.00000
     10       2.2468      0.00000
     11       2.2495      0.00000
     12       2.6551      0.00000
     13       2.6690      0.00000
     14       2.7209      0.00000
     15       2.8267      0.00000
     16       2.8592      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.000  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.344   0.000
 -0.005  -0.011  -0.002   0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.004   0.243
 -0.368   0.054   0.005  -0.001  -0.036
 -0.037   0.005   0.001  -0.000  -0.004
  0.004  -0.001  -0.000   0.000   0.000
  0.243  -0.036  -0.004   0.000   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0842: real time      0.0842
    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      12.95331    -2.36841    -2.73175    -2.38133    -0.03925     0.25635
  Hartree    10.02820     7.48808     7.42783    -0.38650    -0.00635     0.04146
  E(xc)      -5.38254    -5.60509    -5.61038    -0.03488    -0.00054     0.00350
  Local     -27.51984   -14.14041   -13.82309     2.06538     0.03400    -0.22208
  n-local    -5.17246    -4.62374    -4.61070     0.08600     0.00141    -0.00922
  augment     0.20560     0.23173     0.23235     0.00410     0.00007    -0.00044
  Kinetic    11.95122    18.91682    19.08206     1.09165     0.01790    -0.11695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92678    -0.09127    -0.02394     0.44441     0.00725    -0.04737
  in kB      -4.68922    -0.14623    -0.03835     0.71203     0.01162    -0.07590
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.689      -0.146      -0.032       0.712       0.012      -0.076

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 0.287E+00   -.175E+02 0.268E+01 -.289E+00   0.339E+01 -.519E+00 0.555E-01   -.173E-04 0.229E-05 -.507E-04
   -.174E+02 0.266E+01 -.287E+00   0.175E+02 -.268E+01 0.289E+00   -.339E+01 0.519E+00 -.555E-01   0.173E-04 -.229E-05 0.507E-04
 -----------------------------------------------------------------------------------------------
   0.150E-09 0.699E-09 0.266E-09   0.000E+00 0.000E+00 0.000E+00   -.263E-10 0.168E-09 0.560E-10   -.841E-10 -.396E-09 -.169E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55524      5.06808      4.99267         3.269572     -0.500378      0.053324
      5.44476      4.93192      5.00733        -3.269572      0.500378     -0.053324
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435586 eV

  energy  without entropy=       -6.48435586  energy(sigma->0) =       -6.48435586
 d Force =-0.1172476E-05[-0.372E-04, 0.349E-04]  d Energy = 0.5419170E-06-0.171E-05
 d Force =-0.2544482E-06[ 0.186E-03,-0.187E-03]  d Ewald  =-0.2544490E-06 0.878E-12
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1387: 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  =        -6.484356  see above
  kinetic energy EKIN   =         0.001869
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.68 K)
  nose potential ES     =        -0.008449
  nose kinetic   EPS    =         0.007930
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483006 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      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0096
     LOOP+:  cpu time      1.1336: real time      1.1358


--------------------------------------- Ionic step      110  -------------------------------------------




--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3433: real time      0.3433

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4338702E-06  (-0.1942175E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.35528E-03    rms(broyden)= 0.35333E-03
  rms(prec ) = 0.44595E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315714
  -Hartree energ DENC   =       -24.94410531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597515
  PAW double counting   =        15.51035008      -15.54617811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724002
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435463 eV

  energy without entropy =       -6.48435463  energy(sigma->0) =       -6.48435463


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7083153E-06  (-0.4647837E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315714
  -Hartree energ DENC   =       -24.94410411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597464
  PAW double counting   =        15.51035600      -15.54618391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724153
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435533 eV

  energy without entropy =       -6.48435533  energy(sigma->0) =       -6.48435533


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4088     alpha+bet : -0.0552

 val. band max:       -9.6586207661   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044702071   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4541505590
 Fermi energy:        -9.5845541489

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2045      0.00000
      3      -0.1756      0.00000
      4       0.8900      0.00000
      5       0.8913      0.00000
      6       1.3282      0.00000
      7       1.3658      0.00000
      8       1.3994      0.00000
      9       1.7468      0.00000
     10       2.2476      0.00000
     11       2.2499      0.00000
     12       2.6535      0.00000
     13       2.6701      0.00000
     14       2.7234      0.00000
     15       2.8269      0.00000
     16       2.8597      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.000  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.344   0.000
 -0.005  -0.011  -0.002   0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.003   0.243
 -0.368   0.054   0.005  -0.000  -0.036
 -0.037   0.005   0.001  -0.000  -0.004
  0.003  -0.000  -0.000   0.000   0.000
  0.243  -0.036  -0.004   0.000   0.023


------------------------ 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      0.0133: real time      0.0133
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      12.95533    -2.36836    -2.73382    -2.38165    -0.02817     0.18400
  Hartree    10.02851     7.48808     7.42749    -0.38655    -0.00455     0.02971
  E(xc)      -5.38253    -5.60510    -5.61042    -0.03488    -0.00038     0.00247
  Local     -27.52158   -14.14045   -13.82129     2.06565     0.02439    -0.15933
  n-local    -5.17253    -4.62373    -4.61062     0.08601     0.00101    -0.00661
  augment     0.20560     0.23173     0.23236     0.00410     0.00005    -0.00032
  Kinetic    11.95029    18.91678    19.08295     1.09180     0.01282    -0.08376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92716    -0.09130    -0.02361     0.44447     0.00517    -0.03384
  in kB      -4.68982    -0.14628    -0.03783     0.71212     0.00829    -0.05421
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.690      -0.146      -0.032       0.712       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
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 0.206E+00   -.175E+02 0.268E+01 -.207E+00   0.339E+01 -.519E+00 0.397E-01   0.385E-05 -.752E-06 -.592E-04
   -.174E+02 0.266E+01 -.206E+00   0.175E+02 -.268E+01 0.207E+00   -.339E+01 0.519E+00 -.397E-01   -.385E-05 0.751E-06 0.592E-04
 -----------------------------------------------------------------------------------------------
   0.901E-10 0.610E-09 0.215E-09   0.000E+00 0.000E+00 0.000E+00   0.162E-10 0.114E-09 0.636E-10   -.649E-10 -.391E-09 -.660E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55521      5.06808      4.99474         3.269776     -0.500411      0.038165
      5.44479      4.93192      5.00526        -3.269776      0.500411     -0.038165
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435533 eV

  energy  without entropy=       -6.48435533  energy(sigma->0) =       -6.48435533
 d Force =-0.2181768E-05[-0.335E-04, 0.292E-04]  d Energy =-0.5217080E-06-0.166E-05
 d Force =-0.1807687E-06[ 0.168E-03,-0.169E-03]  d Ewald  =-0.1807717E-06 0.306E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484355  see above
  kinetic energy EKIN   =         0.001700
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.73 K)
  nose potential ES     =        -0.006050
  nose kinetic   EPS    =         0.005696
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483009 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 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      1.1321: real time      1.1339


--------------------------------------- Ionic step      111  -------------------------------------------




--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    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      0.1038: real time      0.1038
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3441

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5321572E-06  (-0.1780864E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355561 magnetization 

 Broyden mixing:
  rms(total) = 0.33869E-03    rms(broyden)= 0.33681E-03
  rms(prec ) = 0.42730E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315726
  -Hartree energ DENC   =       -24.94408331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597173
  PAW double counting   =        15.51027291      -15.54610078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725834
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435409 eV

  energy without entropy =       -6.48435409  energy(sigma->0) =       -6.48435409


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: 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      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7252593E-06  (-0.4375145E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355561 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315726
  -Hartree energ DENC   =       -24.94403254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596335
  PAW double counting   =        15.51028279      -15.54611030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31730181
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435482 eV

  energy without entropy =       -6.48435482  energy(sigma->0) =       -6.48435482


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4090     alpha+bet : -0.0552

 val. band max:       -9.6586509026   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044030358   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542478668
 Fermi energy:        -9.5845835237

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2044      0.00000
      3      -0.1756      0.00000
      4       0.8903      0.00000
      5       0.8914      0.00000
      6       1.3281      0.00000
      7       1.3657      0.00000
      8       1.3990      0.00000
      9       1.7458      0.00000
     10       2.2470      0.00000
     11       2.2493      0.00000
     12       2.6512      0.00000
     13       2.6705      0.00000
     14       2.7257      0.00000
     15       2.8263      0.00000
     16       2.8598      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.000  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.344   0.000
 -0.005  -0.011  -0.002   0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.002   0.243
 -0.368   0.054   0.005  -0.000  -0.036
 -0.037   0.005   0.001  -0.000  -0.004
  0.002  -0.000  -0.000   0.000   0.000
  0.243  -0.036  -0.004   0.000   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1346
    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      0.0117: real time      0.0117
    MIXING:  cpu time      0.0977: 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      12.95663    -2.36832    -2.73516    -2.38187    -0.01756     0.11469
  Hartree    10.02874     7.48809     7.42727    -0.38659    -0.00283     0.01847
  E(xc)      -5.38250    -5.60509    -5.61042    -0.03489    -0.00022     0.00147
  Local     -27.52273   -14.14048   -13.82013     2.06584     0.01519    -0.09922
  n-local    -5.17258    -4.62374    -4.61058     0.08602     0.00063    -0.00411
  augment     0.20559     0.23173     0.23237     0.00410     0.00003    -0.00019
  Kinetic    11.94971    18.91678    19.08356     1.09190     0.00796    -0.05200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92738    -0.09128    -0.02334     0.44452     0.00320    -0.02091
  in kB      -4.69019    -0.14625    -0.03739     0.71219     0.00512    -0.03350
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.690      -0.146      -0.032       0.712       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
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 0.128E+00   -.175E+02 0.268E+01 -.129E+00   0.339E+01 -.519E+00 0.246E-01   -.117E-04 0.182E-05 -.523E-04
   -.174E+02 0.266E+01 -.128E+00   0.175E+02 -.268E+01 0.129E+00   -.339E+01 0.519E+00 -.246E-01   0.117E-04 -.182E-05 0.523E-04
 -----------------------------------------------------------------------------------------------
   0.181E-09 0.526E-09 0.869E-10   0.000E+00 0.000E+00 0.000E+00   0.152E-10 0.102E-09 0.654E-11   -.129E-09 -.355E-09 -.707E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55519      5.06809      4.99672         3.269905     -0.500434      0.023613
      5.44481      4.93191      5.00328        -3.269905      0.500434     -0.023613
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435482 eV

  energy  without entropy=       -6.48435482  energy(sigma->0) =       -6.48435482
 d Force =-0.1962779E-05[-0.308E-04, 0.269E-04]  d Energy =-0.5152132E-06-0.145E-05
 d Force =-0.1172635E-06[ 0.155E-03,-0.155E-03]  d Ewald  =-0.1172659E-06 0.243E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1374: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484355  see above
  kinetic energy EKIN   =         0.001572
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.24 K)
  nose potential ES     =        -0.004048
  nose kinetic   EPS    =         0.003820
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483011 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1325: real time      1.1343


--------------------------------------- Ionic step      112  -------------------------------------------




--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1040: real time      0.1041
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3441

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1460707E-06  (-0.1659243E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.33309E-03    rms(broyden)= 0.33132E-03
  rms(prec ) = 0.41991E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315732
  -Hartree energ DENC   =       -24.94409242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597338
  PAW double counting   =        15.51032439      -15.54615234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725071
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435395 eV

  energy without entropy =       -6.48435395  energy(sigma->0) =       -6.48435395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7318197E-06  (-0.4169055E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315732
  -Hartree energ DENC   =       -24.94406468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596860
  PAW double counting   =        15.51032497      -15.54615268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727464
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435468 eV

  energy without entropy =       -6.48435468  energy(sigma->0) =       -6.48435468


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4093     alpha+bet : -0.0552

 val. band max:       -9.6586373202   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044067497   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542305705
 Fermi energy:        -9.5845705245

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1759      0.00000
      4       0.8902      0.00000
      5       0.8914      0.00000
      6       1.3278      0.00000
      7       1.3655      0.00000
      8       1.3986      0.00000
      9       1.7448      0.00000
     10       2.2466      0.00000
     11       2.2490      0.00000
     12       2.6500      0.00000
     13       2.6704      0.00000
     14       2.7265      0.00000
     15       2.8257      0.00000
     16       2.8597      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.000  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.344   0.000
 -0.005  -0.011  -0.002   0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037   0.001   0.243
 -0.368   0.054   0.005  -0.000  -0.036
 -0.037   0.005   0.001  -0.000  -0.004
  0.001  -0.000  -0.000   0.000   0.000
  0.243  -0.036  -0.004   0.000   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1366
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    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      12.95731    -2.36830    -2.73586    -2.38199    -0.00732     0.04779
  Hartree    10.02884     7.48809     7.42715    -0.38661    -0.00117     0.00761
  E(xc)      -5.38250    -5.60509    -5.61044    -0.03489    -0.00007     0.00049
  Local     -27.52331   -14.14050   -13.81951     2.06595     0.00631    -0.04120
  n-local    -5.17260    -4.62374    -4.61055     0.08602     0.00026    -0.00170
  augment     0.20559     0.23173     0.23237     0.00410     0.00001    -0.00008
  Kinetic    11.94940    18.91676    19.08387     1.09196     0.00327    -0.02134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92751    -0.09130    -0.02322     0.44454     0.00129    -0.00843
  in kB      -4.69039    -0.14627    -0.03721     0.71223     0.00207    -0.01351
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.690      -0.146      -0.032       0.712       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 -.266E+01 0.533E-01   -.175E+02 0.268E+01 -.538E-01   0.339E+01 -.519E+00 0.101E-01   -.359E-05 0.461E-06 -.508E-04
   -.174E+02 0.266E+01 -.533E-01   0.175E+02 -.268E+01 0.538E-01   -.339E+01 0.519E+00 -.101E-01   0.359E-05 -.462E-06 0.508E-04
 -----------------------------------------------------------------------------------------------
   0.994E-10 0.365E-09 -.395E-10   0.000E+00 0.000E+00 0.000E+00   0.230E-10 0.629E-10 -.215E-10   -.682E-10 -.251E-09 0.139E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55518      5.06809      4.99863         3.269965     -0.500448      0.009557
      5.44482      4.93191      5.00137        -3.269965      0.500448     -0.009557
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435468 eV

  energy  without entropy=       -6.48435468  energy(sigma->0) =       -6.48435468
 d Force =-0.1859600E-05[-0.287E-04, 0.250E-04]  d Energy =-0.1395102E-06-0.172E-05
 d Force =-0.6128567E-07[ 0.144E-03,-0.144E-03]  d Ewald  =-0.6128568E-07 0.580E-14
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484355  see above
  kinetic energy EKIN   =         0.001475
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.12 K)
  nose potential ES     =        -0.002446
  nose kinetic   EPS    =         0.002312
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483013 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      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1339: real time      1.1356


--------------------------------------- Ionic step      113  -------------------------------------------




--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6506628E-07  (-0.1570014E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.32130E-03    rms(broyden)= 0.31958E-03
  rms(prec ) = 0.40582E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315733
  -Hartree energ DENC   =       -24.94408447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597214
  PAW double counting   =        15.51028254      -15.54611044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725754
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435401 eV

  energy without entropy =       -6.48435401  energy(sigma->0) =       -6.48435401


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7173495E-06  (-0.3896352E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315733
  -Hartree energ DENC   =       -24.94405548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596731
  PAW double counting   =        15.51026804      -15.54609574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728261
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435473 eV

  energy without entropy =       -6.48435473  energy(sigma->0) =       -6.48435473


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4095     alpha+bet : -0.0552

 val. band max:       -9.6586413052   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044212864   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542200188
 Fermi energy:        -9.5845740655

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1760      0.00000
      4       0.8903      0.00000
      5       0.8914      0.00000
      6       1.3276      0.00000
      7       1.3653      0.00000
      8       1.3984      0.00000
      9       1.7442      0.00000
     10       2.2465      0.00000
     11       2.2489      0.00000
     12       2.6496      0.00000
     13       2.6704      0.00000
     14       2.7267      0.00000
     15       2.8254      0.00000
     16       2.8598      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001  -0.000  -0.005
 -4.032  -6.860   0.002  -0.000  -0.011
  0.001   0.002  -0.344  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.344   0.000
 -0.005  -0.011  -0.002   0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.000   0.243
 -0.368   0.054   0.005   0.000  -0.036
 -0.037   0.005   0.001   0.000  -0.004
 -0.000   0.000   0.000   0.000  -0.000
  0.243  -0.036  -0.004  -0.000   0.023


------------------------ 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      0.0858: real time      0.0858
    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      12.95743    -2.36828    -2.73599    -2.38204     0.00265    -0.01729
  Hartree    10.02887     7.48809     7.42713    -0.38662     0.00045    -0.00295
  E(xc)      -5.38250    -5.60509    -5.61044    -0.03489     0.00007    -0.00045
  Local     -27.52342   -14.14051   -13.81941     2.06599    -0.00233     0.01523
  n-local    -5.17260    -4.62374    -4.61055     0.08603    -0.00010     0.00065
  augment     0.20559     0.23173     0.23237     0.00410    -0.00001     0.00003
  Kinetic    11.94936    18.91677    19.08394     1.09198    -0.00130     0.00847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92752    -0.09129    -0.02319     0.44454    -0.00057     0.00370
  in kB      -4.69041    -0.14626    -0.03715     0.71224    -0.00091     0.00592
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.690      -0.146      -0.033       0.712      -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
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 -.194E-01   -.175E+02 0.268E+01 0.195E-01   0.339E+01 -.519E+00 -.411E-02   -.893E-05 0.107E-05 -.485E-04
   -.174E+02 0.266E+01 0.194E-01   0.175E+02 -.268E+01 -.195E-01   -.339E+01 0.519E+00 0.411E-02   0.893E-05 -.107E-05 0.485E-04
 -----------------------------------------------------------------------------------------------
   0.138E-09 0.548E-09 -.637E-10   0.000E+00 0.000E+00 0.000E+00   0.216E-10 0.117E-09 -.684E-11   -.795E-10 -.374E-09 0.236E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55518      5.06809      5.00049         3.269984     -0.500459     -0.004099
      5.44482      4.93191      4.99951        -3.269984      0.500459      0.004099
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435473 eV

  energy  without entropy=       -6.48435473  energy(sigma->0) =       -6.48435473
 d Force =-0.1768248E-05[-0.272E-04, 0.236E-04]  d Energy = 0.5059599E-07-0.182E-05
 d Force =-0.1067942E-07[ 0.136E-03,-0.136E-03]  d Ewald  =-0.1067956E-07 0.135E-12
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484355  see above
  kinetic energy EKIN   =         0.001406
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.32 K)
  nose potential ES     =        -0.001244
  nose kinetic   EPS    =         0.001177
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483016 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1355: real time      1.1374


--------------------------------------- Ionic step      114  -------------------------------------------




--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    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) :-0.1253762E-06  (-0.1508389E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.31764E-03    rms(broyden)= 0.31594E-03
  rms(prec ) = 0.40059E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315730
  -Hartree energ DENC   =       -24.94409467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597361
  PAW double counting   =        15.51030215      -15.54613010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724886
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435414 eV

  energy without entropy =       -6.48435414  energy(sigma->0) =       -6.48435414


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1257: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6768708E-06  (-0.3633554E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315730
  -Hartree energ DENC   =       -24.94404606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596572
  PAW double counting   =        15.51028600      -15.54611361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729060
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435482 eV

  energy without entropy =       -6.48435482  energy(sigma->0) =       -6.48435482


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4095     alpha+bet : -0.0552

 val. band max:       -9.6586452985   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044430766   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4542022219
 Fermi energy:        -9.5845767921

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2044      0.00000
      3      -0.1760      0.00000
      4       0.8903      0.00000
      5       0.8914      0.00000
      6       1.3276      0.00000
      7       1.3653      0.00000
      8       1.3984      0.00000
      9       1.7438      0.00000
     10       2.2466      0.00000
     11       2.2491      0.00000
     12       2.6495      0.00000
     13       2.6703      0.00000
     14       2.7266      0.00000
     15       2.8251      0.00000
     16       2.8600      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.000  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.000   0.000  -0.344  -0.000
 -0.005  -0.011  -0.002  -0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.001   0.243
 -0.368   0.054   0.005   0.000  -0.036
 -0.037   0.005   0.001   0.000  -0.004
 -0.001   0.000   0.000   0.000  -0.000
  0.243  -0.036  -0.004  -0.000   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0978: 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      12.95702    -2.36828    -2.73558    -2.38202     0.01241    -0.08108
  Hartree    10.02880     7.48810     7.42720    -0.38661     0.00204    -0.01330
  E(xc)      -5.38250    -5.60509    -5.61043    -0.03489     0.00021    -0.00138
  Local     -27.52306   -14.14052   -13.81976     2.06597    -0.01080     0.07055
  n-local    -5.17259    -4.62374    -4.61056     0.08603    -0.00045     0.00296
  augment     0.20559     0.23173     0.23237     0.00410    -0.00002     0.00015
  Kinetic    11.94955    18.91676    19.08375     1.09196    -0.00577     0.03771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92744    -0.09129    -0.02327     0.44453    -0.00239     0.01560
  in kB      -4.69028    -0.14626    -0.03728     0.71222    -0.00383     0.02499
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.690      -0.146      -0.033       0.712      -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
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 -.907E-01   -.175E+02 0.268E+01 0.913E-01   0.339E+01 -.519E+00 -.180E-01   -.111E-04 0.123E-05 -.476E-04
   -.174E+02 0.266E+01 0.907E-01   0.175E+02 -.268E+01 -.913E-01   -.339E+01 0.519E+00 0.180E-01   0.111E-04 -.123E-05 0.476E-04
 -----------------------------------------------------------------------------------------------
   0.226E-09 0.714E-09 -.264E-10   0.000E+00 0.000E+00 0.000E+00   0.388E-10 0.134E-09 0.244E-11   -.156E-09 -.563E-09 -.647E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55519      5.06809      5.00232         3.269943     -0.500461     -0.017492
      5.44481      4.93191      4.99768        -3.269943      0.500461      0.017492
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435482 eV

  energy  without entropy=       -6.48435482  energy(sigma->0) =       -6.48435482
 d Force =-0.1678064E-05[-0.261E-04, 0.227E-04]  d Energy = 0.8489761E-07-0.176E-05
 d Force = 0.3637328E-07[ 0.131E-03,-0.131E-03]  d Ewald  = 0.3637364E-07-0.358E-12
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484355  see above
  kinetic energy EKIN   =         0.001362
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.80 K)
  nose potential ES     =        -0.000445
  nose kinetic   EPS    =         0.000420
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483018 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0862: real time      0.0862
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1410: real time      1.1431


--------------------------------------- Ionic step      115  -------------------------------------------




--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8568173E-07  (-0.1471846E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.31711E-03    rms(broyden)= 0.31544E-03
  rms(prec ) = 0.39949E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315722
  -Hartree energ DENC   =       -24.94409634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597383
  PAW double counting   =        15.51031184      -15.54613981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724739
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435422 eV

  energy without entropy =       -6.48435422  energy(sigma->0) =       -6.48435422


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6472608E-06  (-0.3524510E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315722
  -Hartree energ DENC   =       -24.94404708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596582
  PAW double counting   =        15.51029663      -15.54612424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728964
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435487 eV

  energy without entropy =       -6.48435487  energy(sigma->0) =       -6.48435487


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4095     alpha+bet : -0.0552

 val. band max:       -9.6586448217   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044621369   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4541826848
 Fermi energy:        -9.5845745860

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2045      0.00000
      3      -0.1760      0.00000
      4       0.8904      0.00000
      5       0.8914      0.00000
      6       1.3275      0.00000
      7       1.3653      0.00000
      8       1.3986      0.00000
      9       1.7435      0.00000
     10       2.2468      0.00000
     11       2.2495      0.00000
     12       2.6496      0.00000
     13       2.6703      0.00000
     14       2.7266      0.00000
     15       2.8249      0.00000
     16       2.8603      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.000  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.000   0.000  -0.344  -0.000
 -0.005  -0.011  -0.002  -0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.002   0.243
 -0.368   0.054   0.005   0.000  -0.036
 -0.037   0.005   0.001   0.000  -0.004
 -0.002   0.000   0.000   0.000  -0.000
  0.243  -0.036  -0.004  -0.000   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1387: real time      0.1387
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0844: real time      0.0844
    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      12.95611    -2.36829    -2.73466    -2.38193     0.02206    -0.14409
  Hartree    10.02865     7.48809     7.42736    -0.38660     0.00360    -0.02353
  E(xc)      -5.38252    -5.60509    -5.61041    -0.03489     0.00035    -0.00231
  Local     -27.52226   -14.14051   -13.82057     2.06589    -0.01917     0.12520
  n-local    -5.17256    -4.62374    -4.61060     0.08602    -0.00080     0.00523
  augment     0.20560     0.23173     0.23236     0.00410    -0.00004     0.00026
  Kinetic    11.94997    18.91677    19.08333     1.09192    -0.01019     0.06659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92727    -0.09129    -0.02345     0.44452    -0.00419     0.02736
  in kB      -4.69000    -0.14626    -0.03756     0.71219    -0.00671     0.04383
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.690      -0.146      -0.033       0.712      -0.007       0.044

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 -.161E+00   -.175E+02 0.268E+01 0.162E+00   0.339E+01 -.519E+00 -.317E-01   -.107E-04 0.112E-05 -.474E-04
   -.174E+02 0.266E+01 0.161E+00   0.175E+02 -.268E+01 -.162E+00   -.339E+01 0.519E+00 0.317E-01   0.107E-04 -.112E-05 0.474E-04
 -----------------------------------------------------------------------------------------------
   0.266E-09 0.910E-09 0.157E-09   0.000E+00 0.000E+00 0.000E+00   0.399E-10 0.177E-09 0.497E-10   -.195E-09 -.752E-09 -.392E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55520      5.06809      5.00412         3.269847     -0.500456     -0.030731
      5.44480      4.93191      4.99588        -3.269847      0.500456      0.030731
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435487 eV

  energy  without entropy=       -6.48435487  energy(sigma->0) =       -6.48435487
 d Force =-0.1632454E-05[-0.255E-04, 0.222E-04]  d Energy = 0.5607166E-07-0.169E-05
 d Force = 0.8146868E-07[ 0.128E-03,-0.128E-03]  d Ewald  = 0.8147020E-07-0.152E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1394: real time      0.1394


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484355  see above
  kinetic energy EKIN   =         0.001339
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.54 K)
  nose potential ES     =        -0.000049
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483019 eV

  maximum distance moved by ions :      0.18E-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      0.0843
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1395: real time      1.1414


--------------------------------------- Ionic step      116  -------------------------------------------




--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0480: 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      0.1097: real time      0.1097
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3494: real time      0.3496

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3671055E-07  (-0.1458941E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.31623E-03    rms(broyden)= 0.31458E-03
  rms(prec ) = 0.39828E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315709
  -Hartree energ DENC   =       -24.94409552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597371
  PAW double counting   =        15.51031421      -15.54614217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724801
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435426 eV

  energy without entropy =       -6.48435426  energy(sigma->0) =       -6.48435426


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    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      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6379522E-06  (-0.3480073E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315709
  -Hartree energ DENC   =       -24.94405097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596636
  PAW double counting   =        15.51030590      -15.54613352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728619
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435490 eV

  energy without entropy =       -6.48435490  energy(sigma->0) =       -6.48435490


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4095     alpha+bet : -0.0552

 val. band max:       -9.6586430951   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2044768850   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4541662102
 Fermi energy:        -9.5845709595

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2045      0.00000
      3      -0.1760      0.00000
      4       0.8905      0.00000
      5       0.8915      0.00000
      6       1.3275      0.00000
      7       1.3652      0.00000
      8       1.3987      0.00000
      9       1.7432      0.00000
     10       2.2469      0.00000
     11       2.2498      0.00000
     12       2.6495      0.00000
     13       2.6703      0.00000
     14       2.7267      0.00000
     15       2.8247      0.00000
     16       2.8606      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.000  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.000   0.000  -0.344  -0.000
 -0.005  -0.011  -0.002  -0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.003   0.243
 -0.368   0.054   0.005   0.000  -0.036
 -0.037   0.005   0.001   0.000  -0.004
 -0.003   0.000   0.000   0.000  -0.000
  0.243  -0.036  -0.004  -0.000   0.023


------------------------ 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      0.0837: real time      0.0837
    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      12.95470    -2.36830    -2.73324    -2.38177     0.03166    -0.20682
  Hartree    10.02841     7.48809     7.42759    -0.38657     0.00516    -0.03371
  E(xc)      -5.38254    -5.60509    -5.61039    -0.03488     0.00049    -0.00322
  Local     -27.52103   -14.14050   -13.82182     2.06575    -0.02750     0.17961
  n-local    -5.17251    -4.62374    -4.61065     0.08602    -0.00114     0.00750
  augment     0.20560     0.23173     0.23235     0.00410    -0.00006     0.00036
  Kinetic    11.95062    18.91677    19.08268     1.09185    -0.01459     0.09534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92701    -0.09129    -0.02372     0.44449    -0.00598     0.03907
  in kB      -4.68958    -0.14626    -0.03801     0.71215    -0.00958     0.06259
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.690      -0.146      -0.034       0.712      -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
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 -.231E+00   -.175E+02 0.268E+01 0.233E+00   0.339E+01 -.519E+00 -.454E-01   -.953E-05 0.967E-06 -.474E-04
   -.174E+02 0.266E+01 0.231E+00   0.175E+02 -.268E+01 -.233E+00   -.339E+01 0.519E+00 0.454E-01   0.953E-05 -.968E-06 0.474E-04
 -----------------------------------------------------------------------------------------------
   0.250E-09 0.202E-08 0.134E-08   0.000E+00 0.000E+00 0.000E+00   0.144E-10 0.394E-09 0.391E-09   -.178E-09 -.140E-08 -.239E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55522      5.06809      5.00591         3.269698     -0.500444     -0.043914
      5.44478      4.93191      4.99409        -3.269698      0.500444      0.043914
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435490 eV

  energy  without entropy=       -6.48435490  energy(sigma->0) =       -6.48435490
 d Force =-0.1619084E-05[-0.253E-04, 0.220E-04]  d Energy = 0.2740197E-07-0.165E-05
 d Force = 0.1260601E-06[ 0.127E-03,-0.127E-03]  d Ewald  = 0.1260600E-06 0.713E-13
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484355  see above
  kinetic energy EKIN   =         0.001338
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.53 K)
  nose potential ES     =        -0.000055
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483021 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0903: real time      0.0903
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1446: real time      1.1467


--------------------------------------- Ionic step      117  -------------------------------------------




--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0478: 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      0.1028: real time      0.1029
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3455

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1480344E-05  (-0.4041989E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.22987E-04    rms(broyden)= 0.22812E-04
  rms(prec ) = 0.46162E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315692
  -Hartree energ DENC   =       -24.94409082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597227
  PAW double counting   =        15.51031676      -15.54614471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725258
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435574 eV

  energy without entropy =       -6.48435574  energy(sigma->0) =       -6.48435574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4522597E-06  (-0.2987726E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315692
  -Hartree energ DENC   =       -24.94408498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597122
  PAW double counting   =        15.51030111      -15.54612902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725786
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435619 eV

  energy without entropy =       -6.48435619  energy(sigma->0) =       -6.48435619


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4096     alpha+bet : -0.0552

 val. band max:       -9.6586289308   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045574734   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540714574
 Fermi energy:        -9.5845539387

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2046      0.00000
      3      -0.1761      0.00000
      4       0.8902      0.00000
      5       0.8913      0.00000
      6       1.3268      0.00000
      7       1.3649      0.00000
      8       1.3992      0.00000
      9       1.7429      0.00000
     10       2.2476      0.00000
     11       2.2506      0.00000
     12       2.6513      0.00000
     13       2.6697      0.00000
     14       2.7245      0.00000
     15       2.8238      0.00000
     16       2.8611      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.000  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.000   0.000  -0.344  -0.000
 -0.005  -0.011  -0.002  -0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.004   0.243
 -0.368   0.054   0.005   0.001  -0.036
 -0.037   0.005   0.001   0.000  -0.004
 -0.004   0.001   0.000   0.000  -0.000
  0.243  -0.036  -0.004  -0.000   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1426: real time      0.1427
    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      0.0118: real time      0.0118
    MIXING:  cpu time      0.0960: 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      12.95278    -2.36833    -2.73129    -2.38154     0.04130    -0.26975
  Hartree    10.02809     7.48808     7.42791    -0.38654     0.00671    -0.04380
  E(xc)      -5.38257    -5.60510    -5.61037    -0.03488     0.00060    -0.00394
  Local     -27.51934   -14.14047   -13.82350     2.06555    -0.03582     0.23398
  n-local    -5.17243    -4.62373    -4.61071     0.08601    -0.00149     0.00974
  augment     0.20560     0.23173     0.23234     0.00410    -0.00008     0.00047
  Kinetic    11.95147    18.91677    19.08179     1.09175    -0.01894     0.12374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92667    -0.09130    -0.02410     0.44445    -0.00772     0.05044
  in kB      -4.68904    -0.14629    -0.03860     0.71208    -0.01236     0.08081
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.689      -0.146      -0.034       0.712      -0.012       0.081

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 -.302E+00   -.175E+02 0.268E+01 0.304E+00   0.339E+01 -.519E+00 -.588E-01   0.205E-05 -.274E-06 0.641E-08
   -.174E+02 0.266E+01 0.302E+00   0.175E+02 -.268E+01 -.304E+00   -.339E+01 0.519E+00 0.588E-01   -.205E-05 0.274E-06 -.598E-08
 -----------------------------------------------------------------------------------------------
   -.318E-10 -.467E-09 -.397E-09   0.000E+00 0.000E+00 0.000E+00   -.314E-10 -.180E-09 -.135E-09   0.573E-10 0.542E-09 0.426E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55525      5.06809      5.00771         3.269488     -0.500424     -0.056694
      5.44475      4.93191      4.99229        -3.269488      0.500424      0.056694
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435619 eV

  energy  without entropy=       -6.48435619  energy(sigma->0) =       -6.48435619
 d Force =-0.8169460E-06[-0.238E-04, 0.222E-04]  d Energy = 0.1294651E-05-0.211E-05
 d Force = 0.1715431E-06[ 0.128E-03,-0.127E-03]  d Ewald  = 0.1715452E-06-0.212E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1396: real time      0.1399


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484356  see above
  kinetic energy EKIN   =         0.001359
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.77 K)
  nose potential ES     =        -0.000465
  nose kinetic   EPS    =         0.000440
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483023 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0924: real time      0.0924
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0106
     LOOP+:  cpu time      1.1522: real time      1.1544


--------------------------------------- Ionic step      118  -------------------------------------------




--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    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
    CHARGE:  cpu time      0.1092: real time      0.1093
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3486: real time      0.3487

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1553107E-06  (-0.1495855E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.32737E-03    rms(broyden)= 0.32602E-03
  rms(prec ) = 0.39671E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315670
  -Hartree energ DENC   =       -24.94407521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596999
  PAW double counting   =        15.51026484      -15.54609270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726594
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435590 eV

  energy without entropy =       -6.48435590  energy(sigma->0) =       -6.48435590


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0263: real time      0.0263
       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) :-0.5328507E-06  (-0.4039821E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315670
  -Hartree energ DENC   =       -24.94401970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596160
  PAW double counting   =        15.51020649      -15.54603410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731384
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435643 eV

  energy without entropy =       -6.48435643  energy(sigma->0) =       -6.48435643


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4086     alpha+bet : -0.0552

 val. band max:       -9.6586569200   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046423977   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540145223
 Fermi energy:        -9.5845705475

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2046      0.00000
      3      -0.1754      0.00000
      4       0.8904      0.00000
      5       0.8913      0.00000
      6       1.3269      0.00000
      7       1.3659      0.00000
      8       1.4011      0.00000
      9       1.7446      0.00000
     10       2.2499      0.00000
     11       2.2525      0.00000
     12       2.6557      0.00000
     13       2.6695      0.00000
     14       2.7209      0.00000
     15       2.8247      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
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.000  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.000   0.000  -0.344  -0.000
 -0.005  -0.011  -0.002  -0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.005   0.243
 -0.368   0.054   0.005   0.001  -0.036
 -0.037   0.005   0.001   0.000  -0.004
 -0.005   0.001   0.000   0.000  -0.001
  0.243  -0.036  -0.004  -0.001   0.023


------------------------ 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      0.0837: real time      0.0837
    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      12.95032    -2.36837    -2.72880    -2.38124     0.05105    -0.33341
  Hartree    10.02768     7.48808     7.42833    -0.38649     0.00830    -0.05423
  E(xc)      -5.38260    -5.60509    -5.61032    -0.03488     0.00078    -0.00510
  Local     -27.51721   -14.14045   -13.82569     2.06529    -0.04431     0.28938
  n-local    -5.17235    -4.62374    -4.61081     0.08600    -0.00184     0.01207
  augment     0.20560     0.23173     0.23233     0.00410    -0.00009     0.00059
  Kinetic    11.95261    18.91680    19.08067     1.09160    -0.02347     0.15331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92619    -0.09128    -0.02454     0.44439    -0.00958     0.06262
  in kB      -4.68827    -0.14625    -0.03932     0.71199    -0.01534     0.10032
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.688      -0.146      -0.035       0.712      -0.015       0.100

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 -.373E+00   -.175E+02 0.268E+01 0.375E+00   0.339E+01 -.519E+00 -.731E-01   -.174E-04 0.247E-05 -.429E-04
   -.174E+02 0.266E+01 0.373E+00   0.175E+02 -.268E+01 -.375E+00   -.339E+01 0.519E+00 0.731E-01   0.174E-04 -.247E-05 0.429E-04
 -----------------------------------------------------------------------------------------------
   0.101E-09 0.180E-09 0.821E-10   0.000E+00 0.000E+00 0.000E+00   0.235E-10 0.536E-10 -.237E-11   -.987E-10 -.328E-09 -.165E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55528      5.06808      5.00953         3.269233     -0.500401     -0.070560
      5.44472      4.93192      4.99047        -3.269233      0.500401      0.070560
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435643 eV

  energy  without entropy=       -6.48435643  energy(sigma->0) =       -6.48435643
 d Force =-0.8869616E-06[-0.261E-04, 0.244E-04]  d Energy = 0.2359018E-06-0.112E-05
 d Force = 0.2194740E-06[ 0.131E-03,-0.130E-03]  d Ewald  = 0.2194770E-06-0.302E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484356  see above
  kinetic energy EKIN   =         0.001401
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.26 K)
  nose potential ES     =        -0.001278
  nose kinetic   EPS    =         0.001209
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483024 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      0.0835: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.1385: real time      1.1403


--------------------------------------- Ionic step      119  -------------------------------------------




--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    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      0.1104: real time      0.1105
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3479: real time      0.3480

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5989128E-06  (-0.1562040E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.31624E-03    rms(broyden)= 0.31452E-03
  rms(prec ) = 0.39640E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315643
  -Hartree energ DENC   =       -24.94409450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597331
  PAW double counting   =        15.51034776      -15.54617574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724898
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435530 eV

  energy without entropy =       -6.48435530  energy(sigma->0) =       -6.48435530


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0267: real time      0.0267
       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) :-0.6004613E-06  (-0.4046682E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315643
  -Hartree energ DENC   =       -24.94410339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597433
  PAW double counting   =        15.51036161      -15.54618956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724175
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435590 eV

  energy without entropy =       -6.48435590  energy(sigma->0) =       -6.48435590


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4083     alpha+bet : -0.0552

 val. band max:       -9.6586208726   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045864882   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540343845
 Fermi energy:        -9.5845338835

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2046      0.00000
      3      -0.1751      0.00000
      4       0.8907      0.00000
      5       0.8915      0.00000
      6       1.3273      0.00000
      7       1.3660      0.00000
      8       1.4014      0.00000
      9       1.7446      0.00000
     10       2.2499      0.00000
     11       2.2530      0.00000
     12       2.6539      0.00000
     13       2.6704      0.00000
     14       2.7233      0.00000
     15       2.8247      0.00000
     16       2.8631      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.000  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.000   0.000  -0.344  -0.000
 -0.005  -0.011  -0.002  -0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.006   0.243
 -0.368   0.054   0.005   0.001  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.006   0.001   0.000   0.000  -0.001
  0.243  -0.035  -0.004  -0.001   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1405: real time      0.1406
    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      0.0119: real time      0.0119
    MIXING:  cpu time      0.0957: real time      0.0957
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.94729    -2.36841    -2.72572    -2.38086     0.06098    -0.39826
  Hartree    10.02717     7.48807     7.42884    -0.38642     0.00992    -0.06477
  E(xc)      -5.38266    -5.60510    -5.61028    -0.03487     0.00092    -0.00604
  Local     -27.51454   -14.14040   -13.82838     2.06496    -0.05292     0.34565
  n-local    -5.17223    -4.62373    -4.61091     0.08598    -0.00220     0.01441
  augment     0.20561     0.23173     0.23232     0.00410    -0.00011     0.00070
  Kinetic    11.95399    18.91680    19.07923     1.09143    -0.02803     0.18309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92564    -0.09130    -0.02518     0.44432    -0.01144     0.07478
  in kB      -4.68739    -0.14628    -0.04034     0.71187    -0.01833     0.11980
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.687      -0.146      -0.036       0.712      -0.018       0.120

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 -.446E+00   -.175E+02 0.268E+01 0.449E+00   0.339E+01 -.519E+00 -.872E-01   0.469E-05 -.751E-06 -.529E-04
   -.174E+02 0.266E+01 0.446E+00   0.175E+02 -.268E+01 -.449E+00   -.339E+01 0.519E+00 0.872E-01   -.469E-05 0.751E-06 0.529E-04
 -----------------------------------------------------------------------------------------------
   0.806E-11 -.129E-09 -.274E-09   0.000E+00 0.000E+00 0.000E+00   0.948E-11 -.314E-10 -.116E-09   -.276E-10 0.425E-10 0.755E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55533      5.06808      5.01139         3.268921     -0.500373     -0.084196
      5.44467      4.93192      4.98861        -3.268921      0.500373      0.084196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435590 eV

  energy  without entropy=       -6.48435590  energy(sigma->0) =       -6.48435590
 d Force =-0.1788021E-05[-0.271E-04, 0.235E-04]  d Energy =-0.5313022E-06-0.126E-05
 d Force = 0.2711105E-06[ 0.136E-03,-0.135E-03]  d Ewald  = 0.2711122E-06-0.177E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484356  see above
  kinetic energy EKIN   =         0.001467
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.02 K)
  nose potential ES     =        -0.002493
  nose kinetic   EPS    =         0.002357
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483025 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      0.0841: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1388: real time      1.1407


--------------------------------------- Ionic step      120  -------------------------------------------




--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    SETDIJ:  cpu time      0.0477: 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      0.1026: real time      0.1026
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3411: real time      0.3412

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7378714E-06  (-0.1647898E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Broyden mixing:
  rms(total) = 0.32331E-03    rms(broyden)= 0.32152E-03
  rms(prec ) = 0.40686E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315610
  -Hartree energ DENC   =       -24.94407494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597043
  PAW double counting   =        15.51029089      -15.54611873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726474
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435456 eV

  energy without entropy =       -6.48435456  energy(sigma->0) =       -6.48435456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6769961E-06  (-0.4194676E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315610
  -Hartree energ DENC   =       -24.94401510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596056
  PAW double counting   =        15.51029114      -15.54611859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731576
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435524 eV

  energy without entropy =       -6.48435524  energy(sigma->0) =       -6.48435524


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0602       2 -41.0602
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4086     alpha+bet : -0.0552

 val. band max:       -9.6586578824   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045412677   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4541166147
 Fermi energy:        -9.5845729894

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2045      0.00000
      3      -0.1752      0.00000
      4       0.8909      0.00000
      5       0.8918      0.00000
      6       1.3276      0.00000
      7       1.3658      0.00000
      8       1.4006      0.00000
      9       1.7433      0.00000
     10       2.2487      0.00000
     11       2.2525      0.00000
     12       2.6513      0.00000
     13       2.6708      0.00000
     14       2.7259      0.00000
     15       2.8242      0.00000
     16       2.8627      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.000  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.000   0.000  -0.344  -0.000
 -0.005  -0.011  -0.002  -0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.007   0.243
 -0.368   0.054   0.005   0.001  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.007   0.001   0.000   0.000  -0.001
  0.243  -0.035  -0.004  -0.001   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1362
    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      0.0118: real time      0.0118
    MIXING:  cpu time      0.0959: real time      0.0959
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.94362    -2.36847    -2.72199    -2.38039     0.07118    -0.46485
  Hartree    10.02657     7.48806     7.42946    -0.38635     0.01158    -0.07559
  E(xc)      -5.38270    -5.60509    -5.61021    -0.03486     0.00107    -0.00701
  Local     -27.51134   -14.14035   -13.83164     2.06456    -0.06177     0.40341
  n-local    -5.17211    -4.62373    -4.61105     0.08597    -0.00257     0.01682
  augment     0.20561     0.23173     0.23230     0.00410    -0.00013     0.00081
  Kinetic    11.95567    18.91685    19.07754     1.09122    -0.03271     0.21364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92494    -0.09126    -0.02585     0.44423    -0.01335     0.08723
  in kB      -4.68628    -0.14621    -0.04141     0.71174    -0.02138     0.13975
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.686      -0.146      -0.037       0.712      -0.021       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
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 -.520E+00   -.175E+02 0.268E+01 0.524E+00   0.339E+01 -.519E+00 -.102E+00   -.159E-04 0.252E-05 -.497E-04
   -.174E+02 0.266E+01 0.520E+00   0.175E+02 -.268E+01 -.524E+00   -.339E+01 0.519E+00 0.102E+00   0.159E-04 -.252E-05 0.497E-04
 -----------------------------------------------------------------------------------------------
   0.293E-09 -.733E-09 -.514E-09   0.000E+00 0.000E+00 0.000E+00   0.232E-10 -.158E-09 -.191E-09   -.253E-09 0.454E-09 0.357E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55538      5.06807      5.01329         3.268537     -0.500334     -0.098213
      5.44462      4.93193      4.98671        -3.268537      0.500334      0.098213
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435524 eV

  energy  without entropy=       -6.48435524  energy(sigma->0) =       -6.48435524
 d Force =-0.1844722E-05[-0.286E-04, 0.249E-04]  d Energy =-0.6613365E-06-0.118E-05
 d Force = 0.3282224E-06[ 0.143E-03,-0.143E-03]  d Ewald  = 0.3282262E-06-0.383E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1358: 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  =        -6.484355  see above
  kinetic energy EKIN   =         0.001560
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.10 K)
  nose potential ES     =        -0.004110
  nose kinetic   EPS    =         0.003880
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483025 eV

  maximum distance moved by ions :      0.20E-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      1.1242: real time      1.1261


--------------------------------------- Ionic step      121  -------------------------------------------




--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0673
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0949: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time      0.3387: real time      0.3388

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5463580E-06  (-0.1765804E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355558 magnetization 

 Broyden mixing:
  rms(total) = 0.34449E-03    rms(broyden)= 0.34268E-03
  rms(prec ) = 0.43264E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315571
  -Hartree energ DENC   =       -24.94409092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597337
  PAW double counting   =        15.51038280      -15.54621076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725064
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435401 eV

  energy without entropy =       -6.48435401  energy(sigma->0) =       -6.48435401


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0479: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7418011E-06  (-0.4402153E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355558 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315571
  -Hartree energ DENC   =       -24.94401681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596086
  PAW double counting   =        15.51036927      -15.54619669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31731353
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435476 eV

  energy without entropy =       -6.48435476  energy(sigma->0) =       -6.48435476


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4090     alpha+bet : -0.0552

 val. band max:       -9.6586567655   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045356012   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4541211643
 Fermi energy:        -9.5845739971

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -0.2045      0.00000
      3      -0.1755      0.00000
      4       0.8909      0.00000
      5       0.8920      0.00000
      6       1.3274      0.00000
      7       1.3654      0.00000
      8       1.3999      0.00000
      9       1.7420      0.00000
     10       2.2478      0.00000
     11       2.2520      0.00000
     12       2.6495      0.00000
     13       2.6708      0.00000
     14       2.7273      0.00000
     15       2.8235      0.00000
     16       2.8624      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.000  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.000   0.000  -0.344  -0.000
 -0.005  -0.011  -0.002  -0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.008   0.243
 -0.368   0.054   0.005   0.001  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.008   0.001   0.000   0.000  -0.001
  0.243  -0.035  -0.004  -0.001   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1324: real time      0.1324
    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      0.0835
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0960: real time      0.0960
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.93922    -2.36854    -2.71753    -2.37983     0.08173    -0.53375
  Hartree    10.02584     7.48805     7.43021    -0.38626     0.01329    -0.08678
  E(xc)      -5.38277    -5.60509    -5.61014    -0.03485     0.00123    -0.00803
  Local     -27.50751   -14.14028   -13.83555     2.06407    -0.07093     0.46318
  n-local    -5.17195    -4.62373    -4.61121     0.08595    -0.00295     0.01931
  augment     0.20562     0.23173     0.23229     0.00409    -0.00015     0.00093
  Kinetic    11.95767    18.91689    19.07550     1.09096    -0.03755     0.24526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92413    -0.09124    -0.02669     0.44413    -0.01532     0.10012
  in kB      -4.68497    -0.14618    -0.04277     0.71157    -0.02454     0.16040
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.685      -0.146      -0.038       0.712      -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
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 -.597E+00   -.175E+02 0.268E+01 0.601E+00   0.339E+01 -.519E+00 -.117E+00   -.146E-04 0.214E-05 -.524E-04
   -.174E+02 0.266E+01 0.597E+00   0.175E+02 -.268E+01 -.601E+00   -.339E+01 0.519E+00 0.117E+00   0.146E-04 -.214E-05 0.524E-04
 -----------------------------------------------------------------------------------------------
   0.164E-09 -.169E-08 -.109E-08   0.000E+00 0.000E+00 0.000E+00   0.112E-10 -.361E-09 -.352E-09   -.185E-09 0.990E-09 0.178E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55544      5.06807      5.01527         3.268076     -0.500288     -0.112730
      5.44456      4.93193      4.98473        -3.268076      0.500288      0.112730
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435476 eV

  energy  without entropy=       -6.48435476  energy(sigma->0) =       -6.48435476
 d Force =-0.1962422E-05[-0.306E-04, 0.267E-04]  d Energy =-0.4815530E-06-0.148E-05
 d Force = 0.3927482E-06[ 0.154E-03,-0.153E-03]  d Ewald  = 0.3927505E-06-0.236E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484355  see above
  kinetic energy EKIN   =         0.001685
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.55 K)
  nose potential ES     =        -0.006126
  nose kinetic   EPS    =         0.005769
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483026 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      0.0846: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1220: real time      1.1241


--------------------------------------- Ionic step      122  -------------------------------------------




--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1039: real time      0.1040
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3427: real time      0.3428

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4960325E-06  (-0.1921245E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Broyden mixing:
  rms(total) = 0.36163E-03    rms(broyden)= 0.35975E-03
  rms(prec ) = 0.45442E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315524
  -Hartree energ DENC   =       -24.94409074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597366
  PAW double counting   =        15.51039936      -15.54622732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725015
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435352 eV

  energy without entropy =       -6.48435352  energy(sigma->0) =       -6.48435352


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0518: real time      0.0519
    SETDIJ:  cpu time      0.0473: real time      0.0473
     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) :-0.8209589E-06  (-0.4736152E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315524
  -Hartree energ DENC   =       -24.94404236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596498
  PAW double counting   =        15.51039848      -15.54622602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729108
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435434 eV

  energy without entropy =       -6.48435434  energy(sigma->0) =       -6.48435434


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4094     alpha+bet : -0.0552

 val. band max:       -9.6586455381   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045299579   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4541155802
 Fermi energy:        -9.5845645503

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2045      0.00000
      3      -0.1758      0.00000
      4       0.8909      0.00000
      5       0.8921      0.00000
      6       1.3273      0.00000
      7       1.3651      0.00000
      8       1.3994      0.00000
      9       1.7409      0.00000
     10       2.2471      0.00000
     11       2.2518      0.00000
     12       2.6481      0.00000
     13       2.6709      0.00000
     14       2.7284      0.00000
     15       2.8229      0.00000
     16       2.8621      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.000  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.000   0.000  -0.344  -0.000
 -0.005  -0.011  -0.002  -0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.010   0.243
 -0.368   0.054   0.005   0.001  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.010   0.001   0.000   0.000  -0.001
  0.243  -0.035  -0.004  -0.001   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1456: real time      0.1456
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0846: real time      0.0847
    FORHAR:  cpu time      0.0118: real time      0.0118
    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      12.93399    -2.36863    -2.71221    -2.37915     0.09273    -0.60557
  Hartree    10.02497     7.48803     7.43109    -0.38615     0.01508    -0.09844
  E(xc)      -5.38285    -5.60509    -5.61007    -0.03484     0.00139    -0.00909
  Local     -27.50293   -14.14021   -13.84019     2.06347    -0.08047     0.52548
  n-local    -5.17176    -4.62373    -4.61140     0.08592    -0.00335     0.02190
  augment     0.20563     0.23173     0.23227     0.00409    -0.00017     0.00105
  Kinetic    11.96005    18.91693    19.07308     1.09064    -0.04260     0.27820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92316    -0.09122    -0.02770     0.44399    -0.01737     0.11354
  in kB      -4.68342    -0.14616    -0.04437     0.71136    -0.02783     0.18191
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.683      -0.146      -0.039       0.711      -0.028       0.182

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 -.678E+00   -.175E+02 0.268E+01 0.682E+00   0.339E+01 -.519E+00 -.132E+00   -.935E-05 0.121E-05 -.549E-04
   -.174E+02 0.266E+01 0.678E+00   0.175E+02 -.268E+01 -.682E+00   -.339E+01 0.519E+00 0.132E+00   0.935E-05 -.121E-05 0.549E-04
 -----------------------------------------------------------------------------------------------
   -.171E-09 -.397E-08 -.334E-08   0.000E+00 0.000E+00 0.000E+00   0.193E-10 -.836E-09 -.963E-09   0.148E-10 0.217E-08 0.592E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55551      5.06806      5.01732         3.267529     -0.500231     -0.127875
      5.44449      4.93194      4.98268        -3.267529      0.500231      0.127875
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435434 eV

  energy  without entropy=       -6.48435434  energy(sigma->0) =       -6.48435434
 d Force =-0.2131807E-05[-0.333E-04, 0.291E-04]  d Energy =-0.4168747E-06-0.171E-05
 d Force = 0.4669900E-06[ 0.167E-03,-0.166E-03]  d Ewald  = 0.4669955E-06-0.546E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484354  see above
  kinetic energy EKIN   =         0.001848
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.44 K)
  nose potential ES     =        -0.008539
  nose kinetic   EPS    =         0.008019
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483027 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0845: real time      0.0845
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1428: real time      1.1447


--------------------------------------- Ionic step      123  -------------------------------------------




--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0687
    SETDIJ:  cpu time      0.0473: real time      0.0473
     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      0.3401: real time      0.3402

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4972176E-06  (-0.2122827E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Broyden mixing:
  rms(total) = 0.37860E-03    rms(broyden)= 0.37662E-03
  rms(prec ) = 0.47583E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315469
  -Hartree energ DENC   =       -24.94409009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597375
  PAW double counting   =        15.51040003      -15.54622798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724985
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435302 eV

  energy without entropy =       -6.48435302  energy(sigma->0) =       -6.48435302


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    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      0.1239: real time      0.1239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9140050E-06  (-0.5241619E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355560 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315469
  -Hartree energ DENC   =       -24.94403942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596465
  PAW double counting   =        15.51040299      -15.54623051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729275
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435393 eV

  energy without entropy =       -6.48435393  energy(sigma->0) =       -6.48435393


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4096     alpha+bet : -0.0552

 val. band max:       -9.6586463754   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045249215   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4541214539
 Fermi energy:        -9.5845663924

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2045      0.00000
      3      -0.1759      0.00000
      4       0.8909      0.00000
      5       0.8922      0.00000
      6       1.3272      0.00000
      7       1.3648      0.00000
      8       1.3990      0.00000
      9       1.7400      0.00000
     10       2.2466      0.00000
     11       2.2517      0.00000
     12       2.6470      0.00000
     13       2.6710      0.00000
     14       2.7293      0.00000
     15       2.8224      0.00000
     16       2.8619      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.000  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.000   0.000  -0.344  -0.000
 -0.005  -0.011  -0.002  -0.000  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.011   0.243
 -0.368   0.054   0.005   0.002  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.011   0.002   0.000   0.000  -0.001
  0.243  -0.035  -0.004  -0.001   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1338: real time      0.1339
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0955: real time      0.0955
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.92779    -2.36874    -2.70590    -2.37833     0.10429    -0.68101
  Hartree    10.02394     7.48802     7.43214    -0.38601     0.01696    -0.11070
  E(xc)      -5.38294    -5.60509    -5.60997    -0.03483     0.00156    -0.01021
  Local     -27.49751   -14.14012   -13.84571     2.06277    -0.09050     0.59093
  n-local    -5.17154    -4.62372    -4.61163     0.08589    -0.00376     0.02463
  augment     0.20564     0.23172     0.23225     0.00409    -0.00018     0.00118
  Kinetic    11.96288    18.91698    19.07020     1.09027    -0.04790     0.31282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92200    -0.09121    -0.02887     0.44384    -0.01953     0.12764
  in kB      -4.68157    -0.14613    -0.04626     0.71111    -0.03129     0.20451
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.682      -0.146      -0.040       0.711      -0.031       0.205

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 -.762E+00   -.175E+02 0.268E+01 0.767E+00   0.339E+01 -.519E+00 -.149E+00   -.112E-04 0.141E-05 -.571E-04
   -.174E+02 0.266E+01 0.762E+00   0.175E+02 -.268E+01 -.767E+00   -.339E+01 0.519E+00 0.149E+00   0.112E-04 -.140E-05 0.571E-04
 -----------------------------------------------------------------------------------------------
   -.334E-09 -.111E-07 -.113E-07   0.000E+00 0.000E+00 0.000E+00   0.219E-09 -.236E-08 -.320E-08   0.227E-10 0.569E-08 0.194E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55560      5.06805      5.01948         3.266883     -0.500161     -0.143791
      5.44440      4.93195      4.98052        -3.266883      0.500161      0.143791
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435393 eV

  energy  without entropy=       -6.48435393  energy(sigma->0) =       -6.48435393
 d Force =-0.2338675E-05[-0.368E-04, 0.321E-04]  d Energy =-0.4041715E-06-0.193E-05
 d Force = 0.5537677E-06[ 0.185E-03,-0.184E-03]  d Ewald  = 0.5537736E-06-0.583E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1354: 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  =        -6.484354  see above
  kinetic energy EKIN   =         0.002058
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.88 K)
  nose potential ES     =        -0.011347
  nose kinetic   EPS    =         0.010616
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483027 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      0.0829: 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      1.1187: real time      1.1213


--------------------------------------- Ionic step      124  -------------------------------------------




--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    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      0.1029: real time      0.1029
    MIXING:  cpu time      0.0950: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time      0.3398: real time      0.3399

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5424726E-06  (-0.2381552E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355559 magnetization 

 Broyden mixing:
  rms(total) = 0.40230E-03    rms(broyden)= 0.40021E-03
  rms(prec ) = 0.50531E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315403
  -Hartree energ DENC   =       -24.94409385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597455
  PAW double counting   =        15.51043303      -15.54626099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724568
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435248 eV

  energy without entropy =       -6.48435248  energy(sigma->0) =       -6.48435248


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1008: real time      0.1009
    MIXING:  cpu time      0.0953: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3202: real time      0.3203

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1021316E-05  (-0.5846700E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.27881E-03    rms(broyden)= 0.27855E-03
  rms(prec ) = 0.35562E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8161
  2.8161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315403
  -Hartree energ DENC   =       -24.94403558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596418
  PAW double counting   =        15.51042942      -15.54625691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435350 eV

  energy without entropy =       -6.48435350  energy(sigma->0) =       -6.48435350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0476: real time      0.0476
     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      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3260: real time      0.3261

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1076348E-05  (-0.4026507E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.30289E-04    rms(broyden)= 0.30110E-04
  rms(prec ) = 0.57858E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8952
  0.9915  2.7990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315403
  -Hartree energ DENC   =       -24.94409392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597345
  PAW double counting   =        15.51047113      -15.54629910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724659
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435458 eV

  energy without entropy =       -6.48435458  energy(sigma->0) =       -6.48435458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0472: 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      0.1234: real time      0.1235

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6264681E-06  (-0.4645671E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315403
  -Hartree energ DENC   =       -24.94408893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597242
  PAW double counting   =        15.51044255      -15.54627049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725121
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435520 eV

  energy without entropy =       -6.48435520  energy(sigma->0) =       -6.48435520


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4102     alpha+bet : -0.0552

 val. band max:       -9.6586256070   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045808849   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540447220
 Fermi energy:        -9.5845475871

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2046      0.00000
      3      -0.1764      0.00000
      4       0.8906      0.00000
      5       0.8919      0.00000
      6       1.3264      0.00000
      7       1.3640      0.00000
      8       1.3987      0.00000
      9       1.7388      0.00000
     10       2.2463      0.00000
     11       2.2520      0.00000
     12       2.6475      0.00000
     13       2.6702      0.00000
     14       2.7280      0.00000
     15       2.8209      0.00000
     16       2.8616      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.001  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.001   0.000  -0.344  -0.001
 -0.005  -0.011  -0.002  -0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.012   0.243
 -0.368   0.054   0.005   0.002  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.012   0.002   0.000   0.000  -0.001
  0.243  -0.035  -0.004  -0.001   0.023


------------------------ 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      0.0131
    STRESS:  cpu time      0.0830: real time      0.0830
    FORHAR:  cpu time      0.0117: real time      0.0117
    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      12.92042    -2.36886    -2.69841    -2.37735     0.11653    -0.76085
  Hartree    10.02272     7.48799     7.43336    -0.38586     0.01892    -0.12352
  E(xc)      -5.38304    -5.60511    -5.60990    -0.03482     0.00170    -0.01113
  Local     -27.49109   -14.14000   -13.85222     2.06192    -0.10107     0.65993
  n-local    -5.17127    -4.62371    -4.61189     0.08586    -0.00420     0.02748
  augment     0.20565     0.23172     0.23224     0.00409    -0.00020     0.00131
  Kinetic    11.96618    18.91701    19.06683     1.08983    -0.05342     0.34888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.92068    -0.09121    -0.03024     0.44366    -0.02174     0.14211
  in kB      -4.67944    -0.14614    -0.04845     0.71082    -0.03483     0.22768
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.679      -0.146      -0.041       0.711      -0.035       0.228

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 -.852E+00   -.175E+02 0.268E+01 0.858E+00   0.339E+01 -.519E+00 -.166E+00   0.357E-05 -.384E-06 0.221E-06
   -.174E+02 0.266E+01 0.852E+00   0.175E+02 -.268E+01 -.858E+00   -.339E+01 0.519E+00 0.166E+00   -.357E-05 0.379E-06 -.227E-06
 -----------------------------------------------------------------------------------------------
   0.831E-09 0.476E-08 0.555E-08   0.000E+00 0.000E+00 0.000E+00   -.107E-08 0.174E-08 0.158E-08   -.947E-09 -.579E-08 -.605E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55571      5.06804      5.02177         3.266128     -0.500074     -0.160073
      5.44429      4.93196      4.97823        -3.266128      0.500074      0.160073
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435520 eV

  energy  without entropy=       -6.48435520  energy(sigma->0) =       -6.48435520
 d Force =-0.1270277E-05[-0.386E-04, 0.361E-04]  d Energy = 0.1267654E-05-0.254E-05
 d Force = 0.6565911E-06[ 0.208E-03,-0.206E-03]  d Ewald  = 0.6566003E-06-0.915E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484355  see above
  kinetic energy EKIN   =         0.002328
  kin. lattice  EKIN_LAT=         0.000000  (temperature   27.02 K)
  nose potential ES     =        -0.014547
  nose kinetic   EPS    =         0.013546
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483028 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 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      0.0096
     LOOP+:  cpu time      1.7678: real time      1.7700


--------------------------------------- Ionic step      125  -------------------------------------------




--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0674
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3389: real time      0.3390

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2866960E-06  (-0.2701966E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355561 magnetization 

 Broyden mixing:
  rms(total) = 0.43494E-03    rms(broyden)= 0.43310E-03
  rms(prec ) = 0.52769E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315325
  -Hartree energ DENC   =       -24.94407701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597111
  PAW double counting   =        15.51037755      -15.54620541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726021
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435429 eV

  energy without entropy =       -6.48435429  energy(sigma->0) =       -6.48435429


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1022: real time      0.1022
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3213: real time      0.3214

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1029804E-05  (-0.7315234E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.30615E-03    rms(broyden)= 0.30589E-03
  rms(prec ) = 0.37473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8978
  2.8978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315325
  -Hartree energ DENC   =       -24.94398811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595735
  PAW double counting   =        15.51029462      -15.54612208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31733678
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435532 eV

  energy without entropy =       -6.48435532  energy(sigma->0) =       -6.48435532


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    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      0.1233: real time      0.1234

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5727279E-06  (-0.4728254E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315325
  -Hartree energ DENC   =       -24.94410221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597423
  PAW double counting   =        15.51053718      -15.54636522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723954
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435589 eV

  energy without entropy =       -6.48435589  energy(sigma->0) =       -6.48435589


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4090     alpha+bet : -0.0552

 val. band max:       -9.6586197717   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046432012   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4539765705
 Fermi energy:        -9.5845293614

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2046      0.00000
      3      -0.1755      0.00000
      4       0.8908      0.00000
      5       0.8920      0.00000
      6       1.3265      0.00000
      7       1.3652      0.00000
      8       1.4009      0.00000
      9       1.7408      0.00000
     10       2.2487      0.00000
     11       2.2543      0.00000
     12       2.6512      0.00000
     13       2.6704      0.00000
     14       2.7253      0.00000
     15       2.8215      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
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.001  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.001   0.000  -0.344  -0.001
 -0.005  -0.011  -0.002  -0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.013   0.243
 -0.368   0.054   0.005   0.002  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.013   0.002   0.000   0.000  -0.001
  0.243  -0.035  -0.004  -0.001   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1339: real time      0.1340
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0957: real time      0.0957
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.91166    -2.36902    -2.68949    -2.37618     0.12958    -0.84602
  Hartree    10.02127     7.48796     7.43484    -0.38567     0.02104    -0.13733
  E(xc)      -5.38317    -5.60511    -5.60977    -0.03480     0.00189    -0.01237
  Local     -27.48343   -14.13986   -13.86000     2.06091    -0.11239     0.73378
  n-local    -5.17096    -4.62371    -4.61221     0.08582    -0.00467     0.03055
  augment     0.20567     0.23172     0.23222     0.00408    -0.00022     0.00146
  Kinetic    11.97016    18.91708    19.06277     1.08929    -0.05940     0.38789
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.91906    -0.09119    -0.03190     0.44344    -0.02417     0.15796
  in kB      -4.67685    -0.14611    -0.05110     0.71047    -0.03872     0.25308
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.677      -0.146      -0.043       0.710      -0.039       0.253

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 -.947E+00   -.175E+02 0.268E+01 0.954E+00   0.339E+01 -.519E+00 -.185E+00   0.904E-05 -.126E-05 -.881E-05
   -.174E+02 0.266E+01 0.947E+00   0.175E+02 -.268E+01 -.954E+00   -.339E+01 0.519E+00 0.185E+00   -.904E-05 0.126E-05 0.881E-05
 -----------------------------------------------------------------------------------------------
   0.370E-09 -.120E-08 -.480E-09   0.000E+00 0.000E+00 0.000E+00   0.104E-11 -.326E-09 -.955E-10   -.396E-09 0.646E-09 -.539E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55583      5.06802      5.02422         3.265210     -0.499968     -0.178082
      5.44417      4.93198      4.97578        -3.265210      0.499968      0.178082
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435589 eV

  energy  without entropy=       -6.48435589  energy(sigma->0) =       -6.48435589
 d Force =-0.1140769E-06[-0.443E-04, 0.440E-04]  d Energy = 0.6893682E-06-0.803E-06
 d Force = 0.7803658E-06[ 0.237E-03,-0.235E-03]  d Ewald  = 0.7803779E-06-0.121E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1364: real time      0.1365


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484356  see above
  kinetic energy EKIN   =         0.002675
  kin. lattice  EKIN_LAT=         0.000000  (temperature   31.04 K)
  nose potential ES     =        -0.018133
  nose kinetic   EPS    =         0.016788
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483026 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 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      0.0096
     LOOP+:  cpu time      1.4397: real time      1.4417


--------------------------------------- Ionic step      126  -------------------------------------------




--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    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      0.1025: real time      0.1026
    MIXING:  cpu time      0.0953: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3403: real time      0.3404

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1924167E-05  (-0.3129399E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355559 magnetization 

 Broyden mixing:
  rms(total) = 0.46943E-03    rms(broyden)= 0.46728E-03
  rms(prec ) = 0.58135E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315232
  -Hartree energ DENC   =       -24.94409324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597426
  PAW double counting   =        15.51049000      -15.54631796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724520
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435339 eV

  energy without entropy =       -6.48435339  energy(sigma->0) =       -6.48435339


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3216: real time      0.3218

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1009890E-05  (-0.7144838E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.32263E-03    rms(broyden)= 0.32238E-03
  rms(prec ) = 0.40463E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8313
  2.8313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315232
  -Hartree energ DENC   =       -24.94397693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595596
  PAW double counting   =        15.51038321      -15.54621060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31734479
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435440 eV

  energy without entropy =       -6.48435440  energy(sigma->0) =       -6.48435440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0472: real time      0.0471
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1272: real time      0.1273

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6151336E-06  (-0.5237547E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315232
  -Hartree energ DENC   =       -24.94409978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597432
  PAW double counting   =        15.51058643      -15.54641445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724029
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435502 eV

  energy without entropy =       -6.48435502  energy(sigma->0) =       -6.48435502


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4093     alpha+bet : -0.0552

 val. band max:       -9.6586201442   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045850887   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540350555
 Fermi energy:        -9.5845353326

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2046      0.00000
      3      -0.1757      0.00000
      4       0.8909      0.00000
      5       0.8926      0.00000
      6       1.3271      0.00000
      7       1.3646      0.00000
      8       1.4000      0.00000
      9       1.7393      0.00000
     10       2.2474      0.00000
     11       2.2538      0.00000
     12       2.6479      0.00000
     13       2.6711      0.00000
     14       2.7286      0.00000
     15       2.8214      0.00000
     16       2.8628      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.001  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.001   0.000  -0.344  -0.001
 -0.005  -0.011  -0.002  -0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.015   0.243
 -0.368   0.054   0.005   0.002  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.015   0.002   0.000   0.000  -0.001
  0.243  -0.035  -0.004  -0.001   0.023


------------------------ 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      0.0825: real time      0.0825
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0960: real time      0.0960
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.90121    -2.36921    -2.67884    -2.37477     0.14361    -0.93754
  Hartree    10.01953     7.48793     7.43660    -0.38544     0.02331    -0.15220
  E(xc)      -5.38332    -5.60512    -5.60962    -0.03478     0.00210    -0.01371
  Local     -27.47431   -14.13970   -13.86930     2.05968    -0.12456     0.81317
  n-local    -5.17058    -4.62370    -4.61259     0.08576    -0.00517     0.03386
  augment     0.20568     0.23172     0.23220     0.00408    -0.00025     0.00161
  Kinetic    11.97492    18.91717    19.05794     1.08864    -0.06583     0.42989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.91712    -0.09115    -0.03387     0.44318    -0.02678     0.17508
  in kB      -4.67374    -0.14605    -0.05426     0.71005    -0.04291     0.28052
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.674      -0.146      -0.045       0.710      -0.043       0.281

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 -.105E+01   -.175E+02 0.268E+01 0.106E+01   0.339E+01 -.519E+00 -.205E+00   0.820E-05 -.109E-05 -.821E-05
   -.174E+02 0.266E+01 0.105E+01   0.175E+02 -.268E+01 -.106E+01   -.339E+01 0.519E+00 0.205E+00   -.820E-05 0.109E-05 0.821E-05
 -----------------------------------------------------------------------------------------------
   -.380E-09 0.249E-09 0.130E-09   0.000E+00 0.000E+00 0.000E+00   -.276E-10 0.591E-10 0.471E-10   0.290E-09 -.211E-09 -.701E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55598      5.06800      5.02685         3.264116     -0.499840     -0.197400
      5.44402      4.93200      4.97315        -3.264116      0.499840      0.197400
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435502 eV

  energy  without entropy=       -6.48435502  energy(sigma->0) =       -6.48435502
 d Force =-0.2116692E-06[-0.512E-04, 0.507E-04]  d Energy =-0.8718714E-06 0.660E-06
 d Force = 0.9304180E-06[ 0.274E-03,-0.272E-03]  d Ewald  = 0.9304352E-06-0.172E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484355  see above
  kinetic energy EKIN   =         0.003120
  kin. lattice  EKIN_LAT=         0.000000  (temperature   36.20 K)
  nose potential ES     =        -0.022101
  nose kinetic   EPS    =         0.020315
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483021 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0827: 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      1.4447: real time      1.4466


--------------------------------------- Ionic step      127  -------------------------------------------




--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0674
    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      0.1023: real time      0.1023
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3384: real time      0.3386

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2252356E-05  (-0.3674537E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355558 magnetization 

 Broyden mixing:
  rms(total) = 0.50307E-03    rms(broyden)= 0.50079E-03
  rms(prec ) = 0.62551E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315120
  -Hartree energ DENC   =       -24.94409557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597531
  PAW double counting   =        15.51054223      -15.54637020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724155
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435215 eV

  energy without entropy =       -6.48435215  energy(sigma->0) =       -6.48435215


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    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      0.1020: real time      0.1020
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3218: real time      0.3219

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1284898E-05  (-0.9056684E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.35057E-03    rms(broyden)= 0.35027E-03
  rms(prec ) = 0.44039E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8221
  2.8221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315120
  -Hartree energ DENC   =       -24.94389743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594517
  PAW double counting   =        15.51024966      -15.54607684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31741163
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435344 eV

  energy without entropy =       -6.48435344  energy(sigma->0) =       -6.48435344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1273: real time      0.1274

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9612912E-06  (-0.6106336E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85315120
  -Hartree energ DENC   =       -24.94411018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597649
  PAW double counting   =        15.51070051      -15.54652859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723025
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435440 eV

  energy without entropy =       -6.48435440  energy(sigma->0) =       -6.48435440


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4098     alpha+bet : -0.0552

 val. band max:       -9.6586151267   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2045619242   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540532025
 Fermi energy:        -9.5845353552

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2046      0.00000
      3      -0.1760      0.00000
      4       0.8909      0.00000
      5       0.8930      0.00000
      6       1.3273      0.00000
      7       1.3639      0.00000
      8       1.3990      0.00000
      9       1.7374      0.00000
     10       2.2461      0.00000
     11       2.2533      0.00000
     12       2.6453      0.00000
     13       2.6714      0.00000
     14       2.7309      0.00000
     15       2.8208      0.00000
     16       2.8619      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.001  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.001   0.000  -0.344  -0.001
 -0.005  -0.011  -0.002  -0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.016   0.242
 -0.368   0.054   0.005   0.002  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.016   0.002   0.000   0.000  -0.002
  0.242  -0.035  -0.004  -0.002   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1344
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      12.88867    -2.36945    -2.66607    -2.37307     0.15879    -1.03657
  Hartree    10.01746     7.48790     7.43872    -0.38516     0.02578    -0.16828
  E(xc)      -5.38350    -5.60512    -5.60943    -0.03476     0.00232    -0.01516
  Local     -27.46336   -14.13949   -13.88046     2.05821    -0.13773     0.89907
  n-local    -5.17014    -4.62369    -4.61305     0.08570    -0.00572     0.03744
  augment     0.20571     0.23172     0.23218     0.00408    -0.00027     0.00178
  Kinetic    11.98062    18.91728    19.05213     1.08786    -0.07280     0.47531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.91480    -0.09111    -0.03623     0.44286    -0.02962     0.19359
  in kB      -4.67002    -0.14597    -0.05805     0.70954    -0.04745     0.31016
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.670      -0.146      -0.047       0.710      -0.048       0.311

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.266E+01 -.116E+01   -.175E+02 0.268E+01 0.117E+01   0.338E+01 -.518E+00 -.226E+00   0.113E-04 -.154E-05 -.919E-05
   -.174E+02 0.266E+01 0.116E+01   0.175E+02 -.268E+01 -.117E+01   -.338E+01 0.518E+00 0.226E+00   -.113E-04 0.154E-05 0.919E-05
 -----------------------------------------------------------------------------------------------
   0.340E-10 0.161E-09 0.390E-10   0.000E+00 0.000E+00 0.000E+00   0.110E-10 0.477E-10 0.878E-11   -.407E-10 -.780E-10 -.105E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55616      5.06798      5.02970         3.262805     -0.499682     -0.218327
      5.44384      4.93202      4.97030        -3.262805      0.499682      0.218327
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435440 eV

  energy  without entropy=       -6.48435440  energy(sigma->0) =       -6.48435440
 d Force =-0.1869530E-06[-0.600E-04, 0.596E-04]  d Energy =-0.6212999E-06 0.434E-06
 d Force = 0.1114066E-05[ 0.322E-03,-0.320E-03]  d Ewald  = 0.1114088E-05-0.222E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1350: real time      0.1350


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484354  see above
  kinetic energy EKIN   =         0.003692
  kin. lattice  EKIN_LAT=         0.000000  (temperature   42.84 K)
  nose potential ES     =        -0.026442
  nose kinetic   EPS    =         0.024089
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483016 eV

  maximum distance moved by ions :      0.31E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0825: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.4436: real time      1.4457


--------------------------------------- Ionic step      128  -------------------------------------------




--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    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      0.1025: real time      0.1025
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3391: real time      0.3392

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2349653E-05  (-0.4377800E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355557 magnetization 

 Broyden mixing:
  rms(total) = 0.54811E-03    rms(broyden)= 0.54561E-03
  rms(prec ) = 0.68170E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314986
  -Hartree energ DENC   =       -24.94410615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597774
  PAW double counting   =        15.51063737      -15.54646539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435109 eV

  energy without entropy =       -6.48435109  energy(sigma->0) =       -6.48435109


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0474: real time      0.0475
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1007: real time      0.1008
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3209: real time      0.3210

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1590650E-05  (-0.1088765E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.38219E-03    rms(broyden)= 0.38187E-03
  rms(prec ) = 0.48027E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8220
  2.8220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314986
  -Hartree energ DENC   =       -24.94389486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594543
  PAW double counting   =        15.51032967      -15.54615682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31741239
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435268 eV

  energy without entropy =       -6.48435268  energy(sigma->0) =       -6.48435268


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1019
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3261

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1263015E-05  (-0.7247410E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.37846E-04    rms(broyden)= 0.37589E-04
  rms(prec ) = 0.73617E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8905
  0.9842  2.7968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314986
  -Hartree energ DENC   =       -24.94411502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597760
  PAW double counting   =        15.51078021      -15.54660831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722472
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435394 eV

  energy without entropy =       -6.48435394  energy(sigma->0) =       -6.48435394


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1233: real time      0.1233

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7851887E-06  (-0.6766747E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314986
  -Hartree energ DENC   =       -24.94410503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597571
  PAW double counting   =        15.51071133      -15.54653936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723366
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435473 eV

  energy without entropy =       -6.48435473  energy(sigma->0) =       -6.48435473


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4105     alpha+bet : -0.0552

 val. band max:       -9.6586168314   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046139340   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4540028974
 Fermi energy:        -9.5845413083

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2046      0.00000
      3      -0.1766      0.00000
      4       0.8907      0.00000
      5       0.8930      0.00000
      6       1.3268      0.00000
      7       1.3629      0.00000
      8       1.3983      0.00000
      9       1.7357      0.00000
     10       2.2453      0.00000
     11       2.2532      0.00000
     12       2.6445      0.00000
     13       2.6709      0.00000
     14       2.7309      0.00000
     15       2.8197      0.00000
     16       2.8612      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.001  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.001   0.000  -0.344  -0.001
 -0.005  -0.011  -0.002  -0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.018   0.242
 -0.368   0.054   0.005   0.003  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.018   0.003   0.000   0.000  -0.002
  0.242  -0.035  -0.004  -0.002   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1349: real time      0.1349
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      12.87355    -2.36973    -2.65067    -2.37100     0.17534    -1.14448
  Hartree    10.01495     7.48785     7.44128    -0.38482     0.02847    -0.18579
  E(xc)      -5.38372    -5.60512    -5.60921    -0.03473     0.00256    -0.01674
  Local     -27.45015   -14.13924   -13.89391     2.05641    -0.15208     0.99267
  n-local    -5.16959    -4.62368    -4.61360     0.08563    -0.00632     0.04133
  augment     0.20573     0.23172     0.23216     0.00407    -0.00030     0.00197
  Kinetic    11.98750    18.91740    19.04512     1.08691    -0.08038     0.52477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.91199    -0.09106    -0.03909     0.44247    -0.03270     0.21372
  in kB      -4.66553    -0.14590    -0.06264     0.70892    -0.05240     0.34242
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.665      -0.146      -0.050       0.709      -0.053       0.343

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.128E+01   -.175E+02 0.268E+01 0.129E+01   0.338E+01 -.518E+00 -.250E+00   0.104E-04 -.134E-05 -.257E-05
   -.173E+02 0.266E+01 0.128E+01   0.175E+02 -.268E+01 -.129E+01   -.338E+01 0.518E+00 0.250E+00   -.104E-04 0.134E-05 0.257E-05
 -----------------------------------------------------------------------------------------------
   -.439E-11 -.286E-10 -.613E-11   0.000E+00 0.000E+00 0.000E+00   0.196E-11 -.147E-10 -.158E-10   0.524E-11 0.385E-10 0.435E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55637      5.06796      5.03280         3.261229     -0.499489     -0.241096
      5.44363      4.93204      4.96720        -3.261229      0.499489      0.241096
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435473 eV

  energy  without entropy=       -6.48435473  energy(sigma->0) =       -6.48435473
 d Force = 0.4545055E-07[-0.710E-04, 0.711E-04]  d Energy = 0.3279100E-06-0.282E-06
 d Force = 0.1340711E-05[ 0.383E-03,-0.381E-03]  d Ewald  = 0.1340747E-05-0.351E-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  =        -6.484355  see above
  kinetic energy EKIN   =         0.004431
  kin. lattice  EKIN_LAT=         0.000000  (temperature   51.42 K)
  nose potential ES     =        -0.031148
  nose kinetic   EPS    =         0.028063
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483009 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      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7674: real time      1.7695


--------------------------------------- Ionic step      129  -------------------------------------------




--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0672
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1022: real time      0.1022
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3381: real time      0.3382

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1629346E-05  (-0.5286719E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355557 magnetization 

 Broyden mixing:
  rms(total) = 0.60870E-03    rms(broyden)= 0.60610E-03
  rms(prec ) = 0.73891E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314824
  -Hartree energ DENC   =       -24.94407012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597171
  PAW double counting   =        15.51053462      -15.54636243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726077
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435231 eV

  energy without entropy =       -6.48435231  energy(sigma->0) =       -6.48435231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3221: real time      0.3222

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2028382E-05  (-0.1425514E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.42818E-03    rms(broyden)= 0.42781E-03
  rms(prec ) = 0.52420E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8927
  2.8927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314824
  -Hartree energ DENC   =       -24.94395103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595269
  PAW double counting   =        15.51049080      -15.54631797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31736349
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435434 eV

  energy without entropy =       -6.48435434  energy(sigma->0) =       -6.48435434


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1235: real time      0.1236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9579466E-06  (-0.9298614E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314824
  -Hartree energ DENC   =       -24.94411800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597743
  PAW double counting   =        15.51084351      -15.54667165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722126
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435530 eV

  energy without entropy =       -6.48435530  energy(sigma->0) =       -6.48435530


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4098     alpha+bet : -0.0552

 val. band max:       -9.6586106313   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046386537   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4539719776
 Fermi energy:        -9.5845271941

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2046      0.00000
      3      -0.1760      0.00000
      4       0.8909      0.00000
      5       0.8932      0.00000
      6       1.3269      0.00000
      7       1.3638      0.00000
      8       1.3995      0.00000
      9       1.7365      0.00000
     10       2.2466      0.00000
     11       2.2547      0.00000
     12       2.6464      0.00000
     13       2.6712      0.00000
     14       2.7297      0.00000
     15       2.8199      0.00000
     16       2.8625      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.001  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.001   0.000  -0.344  -0.001
 -0.005  -0.011  -0.002  -0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.020   0.242
 -0.368   0.054   0.005   0.003  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.020   0.003   0.000   0.000  -0.002
  0.242  -0.035  -0.004  -0.002   0.023


------------------------ 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      0.0130: real time      0.0130
    STRESS:  cpu time      0.0874: real time      0.0874
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0960: real time      0.0960
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.85521    -2.37008    -2.63198    -2.36847     0.19349    -1.26284
  Hartree    10.01190     7.48779     7.44437    -0.38441     0.03141    -0.20499
  E(xc)      -5.38399    -5.60513    -5.60894    -0.03469     0.00283    -0.01846
  Local     -27.43414   -14.13894   -13.91022     2.05421    -0.16782     1.09530
  n-local    -5.16894    -4.62367    -4.61427     0.08554    -0.00697     0.04560
  augment     0.20576     0.23173     0.23212     0.00407    -0.00033     0.00217
  Kinetic    11.99583    18.91755    19.03662     1.08575    -0.08870     0.57899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.90860    -0.09101    -0.04256     0.44200    -0.03608     0.23577
  in kB      -4.66009    -0.14581    -0.06819     0.70816    -0.05781     0.37775
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.660      -0.146      -0.053       0.708      -0.058       0.379

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.142E+01   -.175E+02 0.268E+01 0.143E+01   0.338E+01 -.518E+00 -.276E+00   0.135E-04 -.183E-05 -.129E-04
   -.173E+02 0.266E+01 0.142E+01   0.175E+02 -.268E+01 -.143E+01   -.338E+01 0.518E+00 0.276E+00   -.135E-04 0.183E-05 0.129E-04
 -----------------------------------------------------------------------------------------------
   -.304E-10 0.208E-10 0.381E-10   0.000E+00 0.000E+00 0.000E+00   -.877E-11 0.543E-11 0.429E-11   0.263E-10 -.169E-10 -.158E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55663      5.06792      5.03622         3.259310     -0.499249     -0.266238
      5.44337      4.93208      4.96378        -3.259310      0.499249      0.266238
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435530 eV

  energy  without entropy=       -6.48435530  energy(sigma->0) =       -6.48435530
 d Force = 0.1353850E-06[-0.862E-04, 0.865E-04]  d Energy = 0.5717937E-06-0.436E-06
 d Force = 0.1622607E-05[ 0.463E-03,-0.460E-03]  d Ewald  = 0.1622655E-05-0.483E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484355  see above
  kinetic energy EKIN   =         0.005391
  kin. lattice  EKIN_LAT=         0.000000  (temperature   62.56 K)
  nose potential ES     =        -0.036206
  nose kinetic   EPS    =         0.032170
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483000 eV

  maximum distance moved by ions :      0.38E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0845: real time      0.0845
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.4488: real time      1.4508


--------------------------------------- Ionic step      130  -------------------------------------------




--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0698
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0279: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1066
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3499: real time      0.3501

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3904381E-05  (-0.6477953E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355551 magnetization 

 Broyden mixing:
  rms(total) = 0.67370E-03    rms(broyden)= 0.67059E-03
  rms(prec ) = 0.83448E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314626
  -Hartree energ DENC   =       -24.94410705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597867
  PAW double counting   =        15.51076923      -15.54659725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722673
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435044 eV

  energy without entropy =       -6.48435044  energy(sigma->0) =       -6.48435044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0280: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1052
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3297: real time      0.3298

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2211612E-05  (-0.1513830E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.46516E-03    rms(broyden)= 0.46479E-03
  rms(prec ) = 0.58277E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8050
  2.8050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314626
  -Hartree energ DENC   =       -24.94384629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593806
  PAW double counting   =        15.51049429      -15.54632110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31745030
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435265 eV

  energy without entropy =       -6.48435265  energy(sigma->0) =       -6.48435265


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0280: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3317: real time      0.3318

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1303666E-05  (-0.1059796E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.44414E-04    rms(broyden)= 0.44114E-04
  rms(prec ) = 0.87478E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8893
  0.9868  2.7918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314626
  -Hartree energ DENC   =       -24.94412379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597934
  PAW double counting   =        15.51101530      -15.54684346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721404
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435395 eV

  energy without entropy =       -6.48435395  energy(sigma->0) =       -6.48435395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0279: real time      0.0279
       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) :-0.8752204E-06  (-0.9718981E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314626
  -Hartree energ DENC   =       -24.94411186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597713
  PAW double counting   =        15.51092637      -15.54675445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722471
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435483 eV

  energy without entropy =       -6.48435483  energy(sigma->0) =       -6.48435483


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4106     alpha+bet : -0.0552

 val. band max:       -9.6586123538   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046188129   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4539935408
 Fermi energy:        -9.5845396486

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2046      0.00000
      3      -0.1766      0.00000
      4       0.8907      0.00000
      5       0.8938      0.00000
      6       1.3272      0.00000
      7       1.3622      0.00000
      8       1.3980      0.00000
      9       1.7337      0.00000
     10       2.2446      0.00000
     11       2.2540      0.00000
     12       2.6426      0.00000
     13       2.6715      0.00000
     14       2.7331      0.00000
     15       2.8193      0.00000
     16       2.8607      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.000  -0.005
 -4.032  -6.860   0.002   0.001  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.000   0.001   0.000  -0.344  -0.001
 -0.005  -0.011  -0.002  -0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.022   0.242
 -0.368   0.054   0.005   0.003  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.022   0.003   0.000   0.000  -0.002
  0.242  -0.035  -0.004  -0.002   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1354: real time      0.1355
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0884: real time      0.0884
    FORHAR:  cpu time      0.0125: real time      0.0125
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.83283    -2.37052    -2.60917    -2.36535     0.21353    -1.39346
  Hartree    10.00819     7.48772     7.44816    -0.38391     0.03467    -0.22621
  E(xc)      -5.38431    -5.60514    -5.60861    -0.03465     0.00312    -0.02039
  Local     -27.41459   -14.13855   -13.93015     2.05152    -0.18520     1.20862
  n-local    -5.16813    -4.62365    -4.61509     0.08543    -0.00769     0.05033
  augment     0.20580     0.23173     0.23209     0.00407    -0.00036     0.00239
  Kinetic    12.00602    18.91776    19.02624     1.08432    -0.09789     0.63893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.90444    -0.09092    -0.04679     0.44142    -0.03982     0.26021
  in kB      -4.65343    -0.14566    -0.07497     0.70723    -0.06381     0.41690
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.653      -0.146      -0.056       0.707      -0.064       0.419

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.156E+01   -.174E+02 0.267E+01 0.158E+01   0.338E+01 -.518E+00 -.305E+00   0.124E-04 -.158E-05 -.462E-05
   -.173E+02 0.266E+01 0.156E+01   0.174E+02 -.267E+01 -.158E+01   -.338E+01 0.518E+00 0.305E+00   -.124E-04 0.158E-05 0.462E-05
 -----------------------------------------------------------------------------------------------
   0.211E-10 0.556E-11 -.747E-11   0.000E+00 0.000E+00 0.000E+00   0.820E-11 0.248E-11 -.204E-11   -.156E-10 -.661E-11 0.661E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55695      5.06788      5.03999         3.256969     -0.498953     -0.293910
      5.44305      4.93212      4.96001        -3.256969      0.498953      0.293910
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435483 eV

  energy  without entropy=       -6.48435483  energy(sigma->0) =       -6.48435483
 d Force = 0.2635049E-06[-0.105E-03, 0.105E-03]  d Energy =-0.4718284E-06 0.735E-06
 d Force = 0.1975384E-05[ 0.567E-03,-0.563E-03]  d Ewald  = 0.1975456E-05-0.724E-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  =        -6.484355  see above
  kinetic energy EKIN   =         0.006646
  kin. lattice  EKIN_LAT=         0.000000  (temperature   77.12 K)
  nose potential ES     =        -0.041601
  nose kinetic   EPS    =         0.036323
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482987 eV

  maximum distance moved by ions :      0.42E-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      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.8089: real time      1.8111


--------------------------------------- Ionic step      131  -------------------------------------------




--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0685
    SETDIJ:  cpu time      0.0481: 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      0.1035: real time      0.1035
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3320481E-05  (-0.8028102E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355553 magnetization 

 Broyden mixing:
  rms(total) = 0.75016E-03    rms(broyden)= 0.74694E-03
  rms(prec ) = 0.91098E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314385
  -Hartree energ DENC   =       -24.94407374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597380
  PAW double counting   =        15.51070483      -15.54653263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725317
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435063 eV

  energy without entropy =       -6.48435063  energy(sigma->0) =       -6.48435063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1041
    MIXING:  cpu time      0.0980: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3197303E-05  (-0.2165257E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.52769E-03    rms(broyden)= 0.52723E-03
  rms(prec ) = 0.64608E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8856
  2.8856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314385
  -Hartree energ DENC   =       -24.94391334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594798
  PAW double counting   =        15.51067690      -15.54650380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31739183
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435383 eV

  energy without entropy =       -6.48435383  energy(sigma->0) =       -6.48435383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3287: real time      0.3288

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1324665E-05  (-0.1408776E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.56188E-04    rms(broyden)= 0.55848E-04
  rms(prec ) = 0.89230E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8839
  0.9925  2.7753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314385
  -Hartree energ DENC   =       -24.94413444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598065
  PAW double counting   =        15.51114142      -15.54696963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720342
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435515 eV

  energy without entropy =       -6.48435515  energy(sigma->0) =       -6.48435515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8217458E-06  (-0.1166743E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314385
  -Hartree energ DENC   =       -24.94411116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597673
  PAW double counting   =        15.51104085      -15.54686891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435597 eV

  energy without entropy =       -6.48435597  energy(sigma->0) =       -6.48435597


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4106     alpha+bet : -0.0552

 val. band max:       -9.6586118723   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046764793   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4539353930
 Fermi energy:        -9.5845362775

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2047      0.00000
      3      -0.1766      0.00000
      4       0.8907      0.00000
      5       0.8939      0.00000
      6       1.3269      0.00000
      7       1.3623      0.00000
      8       1.3985      0.00000
      9       1.7334      0.00000
     10       2.2451      0.00000
     11       2.2550      0.00000
     12       2.6439      0.00000
     13       2.6714      0.00000
     14       2.7317      0.00000
     15       2.8187      0.00000
     16       2.8612      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.001  -0.005
 -4.032  -6.860   0.002   0.001  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.001   0.001   0.000  -0.344  -0.001
 -0.005  -0.011  -0.002  -0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.024   0.242
 -0.368   0.054   0.005   0.004  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.024   0.004   0.000   0.000  -0.002
  0.242  -0.035  -0.004  -0.002   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0139: real time      0.0139
    STRESS:  cpu time      0.0954: real time      0.0955
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.80533    -2.37107    -2.58112    -2.36150     0.23578    -1.53847
  Hartree    10.00363     7.48763     7.45281    -0.38328     0.03828    -0.24974
  E(xc)      -5.38471    -5.60515    -5.60820    -0.03459     0.00345    -0.02251
  Local     -27.39057   -14.13808   -13.95465     2.04818    -0.20450     1.33439
  n-local    -5.16715    -4.62363    -4.61610     0.08529    -0.00849     0.05556
  augment     0.20585     0.23173     0.23204     0.00406    -0.00040     0.00264
  Kinetic    12.01852    18.91801    19.01349     1.08256    -0.10809     0.70540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.89935    -0.09081    -0.05198     0.44070    -0.04397     0.28727
  in kB      -4.64527    -0.14550    -0.08328     0.70609    -0.07045     0.46025
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -4.645      -0.145      -0.060       0.706      -0.071       0.462

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+02 -.265E+01 -.173E+01   -.174E+02 0.267E+01 0.174E+01   0.338E+01 -.517E+00 -.337E+00   0.117E-04 -.146E-05 -.894E-05
   -.173E+02 0.265E+01 0.173E+01   0.174E+02 -.267E+01 -.174E+01   -.338E+01 0.517E+00 0.337E+00   -.117E-04 0.146E-05 0.894E-05
 -----------------------------------------------------------------------------------------------
   -.102E-10 0.274E-11 0.178E-11   0.000E+00 0.000E+00 0.000E+00   0.599E-11 -.176E-11 -.340E-11   0.781E-11 -.235E-11 -.900E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55734      5.06783      5.04419         3.254085     -0.498581     -0.324787
      5.44266      4.93217      4.95581        -3.254085      0.498581      0.324787
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435597 eV

  energy  without entropy=       -6.48435597  energy(sigma->0) =       -6.48435597
 d Force = 0.6258431E-06[-0.130E-03, 0.131E-03]  d Energy = 0.1148013E-05-0.522E-06
 d Force = 0.2419549E-05[ 0.704E-03,-0.699E-03]  d Ewald  = 0.2419661E-05-0.112E-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  =        -6.484356  see above
  kinetic energy EKIN   =         0.008293
  kin. lattice  EKIN_LAT=         0.000000  (temperature   96.24 K)
  nose potential ES     =        -0.047311
  nose kinetic   EPS    =         0.040403
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482970 eV

  maximum distance moved by ions :      0.47E-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      0.0835
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.8039: real time      1.8061


--------------------------------------- Ionic step      132  -------------------------------------------




--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3446: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5422848E-05  (-0.1007539E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355553 magnetization 

 Broyden mixing:
  rms(total) = 0.84559E-03    rms(broyden)= 0.84192E-03
  rms(prec ) = 0.10267E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314086
  -Hartree energ DENC   =       -24.94407747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597534
  PAW double counting   =        15.51084576      -15.54667358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31724708
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434973 eV

  energy without entropy =       -6.48434973  energy(sigma->0) =       -6.48434973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    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
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3283

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3871745E-05  (-0.2547894E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.58761E-03    rms(broyden)= 0.58712E-03
  rms(prec ) = 0.72036E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8629
  2.8629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314086
  -Hartree energ DENC   =       -24.94391948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594979
  PAW double counting   =        15.51086718      -15.54669407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31738432
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435360 eV

  energy without entropy =       -6.48435360  energy(sigma->0) =       -6.48435360


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0487: real time      0.0488
     EDDAV:  cpu time      0.0273: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1081: real time      0.1081
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3344: real time      0.3345

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1534842E-05  (-0.1738109E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.60242E-04    rms(broyden)= 0.59869E-04
  rms(prec ) = 0.99036E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8841
  0.9969  2.7713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314086
  -Hartree energ DENC   =       -24.94411636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597820
  PAW double counting   =        15.51129295      -15.54712107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721615
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435514 eV

  energy without entropy =       -6.48435514  energy(sigma->0) =       -6.48435514


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0271: real time      0.0273
       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) :-0.9190420E-06  (-0.1413479E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85314086
  -Hartree energ DENC   =       -24.94410193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597564
  PAW double counting   =        15.51120190      -15.54702992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722903
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435605 eV

  energy without entropy =       -6.48435605  energy(sigma->0) =       -6.48435605


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4107     alpha+bet : -0.0552

 val. band max:       -9.6586145153   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046815398   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4539329755
 Fermi energy:        -9.5845421726

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2047      0.00000
      3      -0.1766      0.00000
      4       0.8907      0.00000
      5       0.8946      0.00000
      6       1.3273      0.00000
      7       1.3617      0.00000
      8       1.3981      0.00000
      9       1.7319      0.00000
     10       2.2445      0.00000
     11       2.2553      0.00000
     12       2.6423      0.00000
     13       2.6718      0.00000
     14       2.7335      0.00000
     15       2.8185      0.00000
     16       2.8607      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.001  -0.005
 -4.032  -6.860   0.002   0.001  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.001   0.001   0.000  -0.344  -0.001
 -0.005  -0.011  -0.002  -0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.027   0.242
 -0.368   0.054   0.005   0.004  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.027   0.004   0.000   0.000  -0.003
  0.242  -0.035  -0.004  -0.003   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1379: real time      0.1379
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0139: real time      0.0139
    STRESS:  cpu time      0.0874: real time      0.0874
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.77130    -2.37175    -2.54641    -2.35671     0.26062    -1.70027
  Hartree     9.99799     7.48752     7.45857    -0.38251     0.04231    -0.27601
  E(xc)      -5.38520    -5.60515    -5.60770    -0.03452     0.00381    -0.02488
  Local     -27.36086   -14.13748   -13.98496     2.04402    -0.22605     1.47472
  n-local    -5.16593    -4.62361    -4.61734     0.08511    -0.00939     0.06141
  augment     0.20592     0.23174     0.23200     0.00405    -0.00044     0.00292
  Kinetic    12.03400    18.91832    18.99771     1.08036    -0.11948     0.77959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.89303    -0.09067    -0.05839     0.43981    -0.04860     0.31748
  in kB      -4.63515    -0.14527    -0.09355     0.70466    -0.07787     0.50866
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -4.635      -0.145      -0.064       0.705      -0.078       0.512

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+02 -.265E+01 -.191E+01   -.174E+02 0.267E+01 0.193E+01   0.337E+01 -.517E+00 -.373E+00   0.894E-05 -.907E-06 -.976E-05
   -.173E+02 0.265E+01 0.191E+01   0.174E+02 -.267E+01 -.193E+01   -.337E+01 0.517E+00 0.373E+00   -.894E-05 0.907E-06 0.976E-05
 -----------------------------------------------------------------------------------------------
   -.442E-10 0.246E-11 0.540E-11   0.000E+00 0.000E+00 0.000E+00   -.121E-10 -.921E-12 -.947E-11   0.341E-10 -.130E-13 -.418E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55783      5.06777      5.04889         3.250517     -0.498112     -0.359351
      5.44217      4.93223      4.95111        -3.250517      0.498112      0.359351
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435605 eV

  energy  without entropy=       -6.48435605  energy(sigma->0) =       -6.48435605
 d Force = 0.6771897E-06[-0.164E-03, 0.165E-03]  d Energy = 0.8103591E-07 0.596E-06
 d Force = 0.2981132E-05[ 0.883E-03,-0.877E-03]  d Ewald  = 0.2981303E-05-0.171E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484356  see above
  kinetic energy EKIN   =         0.010466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  121.45 K)
  nose potential ES     =        -0.053309
  nose kinetic   EPS    =         0.044253
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482946 eV

  maximum distance moved by ions :      0.53E-03

      MLFF:  cpu time      0.0002: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.8037: real time      1.8060


--------------------------------------- Ionic step      133  -------------------------------------------




--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0269: 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      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3445: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7381271E-05  (-0.1277765E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355548 magnetization 

 Broyden mixing:
  rms(total) = 0.94979E-03    rms(broyden)= 0.94565E-03
  rms(prec ) = 0.11540E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313717
  -Hartree energ DENC   =       -24.94408725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597836
  PAW double counting   =        15.51101799      -15.54684585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723460
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434775 eV

  energy without entropy =       -6.48434775  energy(sigma->0) =       -6.48434775


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3260: real time      0.3261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5062603E-05  (-0.3308673E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.66286E-03    rms(broyden)= 0.66230E-03
  rms(prec ) = 0.81240E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8677
  2.8677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313717
  -Hartree energ DENC   =       -24.94387883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594444
  PAW double counting   =        15.51103878      -15.54686541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31741539
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435282 eV

  energy without entropy =       -6.48435282  energy(sigma->0) =       -6.48435282


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1035
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1996224E-05  (-0.2208596E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.68092E-04    rms(broyden)= 0.67666E-04
  rms(prec ) = 0.11175E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8840
  0.9953  2.7726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313717
  -Hartree energ DENC   =       -24.94412572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598044
  PAW double counting   =        15.51156865      -15.54739682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720495
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435481 eV

  energy without entropy =       -6.48435481  energy(sigma->0) =       -6.48435481


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0502
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0990: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3287: real time      0.3288

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1106586E-05  (-0.1795907E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.43674E-04    rms(broyden)= 0.43643E-04
  rms(prec ) = 0.83464E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2180
  1.0099  3.1496  2.4944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313717
  -Hartree energ DENC   =       -24.94410867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597736
  PAW double counting   =        15.51145334      -15.54728140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722016
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435592 eV

  energy without entropy =       -6.48435592  energy(sigma->0) =       -6.48435592


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0998: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time      0.3308: real time      0.3308

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2573111E-05  (-0.7902262E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.96175E-05    rms(broyden)= 0.96118E-05
  rms(prec ) = 0.25601E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1209
  3.5030  2.7067  1.0002  1.2738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313717
  -Hartree energ DENC   =       -24.94407496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597112
  PAW double counting   =        15.51121849      -15.54704634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725039
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435849 eV

  energy without entropy =       -6.48435849  energy(sigma->0) =       -6.48435849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1039: real time      0.1040
    MIXING:  cpu time      0.1001: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      0.3297: real time      0.3298

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1197703E-05  (-0.1784510E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.75625E-05    rms(broyden)= 0.75623E-05
  rms(prec ) = 0.14152E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4268
  4.5333  3.0069  2.5915  0.9862  1.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313717
  -Hartree energ DENC   =       -24.94407356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597023
  PAW double counting   =        15.51123070      -15.54705858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725208
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435969 eV

  energy without entropy =       -6.48435969  energy(sigma->0) =       -6.48435969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7977456E-06  (-0.1450470E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313717
  -Hartree energ DENC   =       -24.94407629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597020
  PAW double counting   =        15.51129138      -15.54711932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725006
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436049 eV

  energy without entropy =       -6.48436049  energy(sigma->0) =       -6.48436049


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4104     alpha+bet : -0.0552

 val. band max:       -9.6586250313   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2049160858   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537089454
 Fermi energy:        -9.5845198882

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2049      0.00000
      3      -0.1767      0.00000
      4       0.8901      0.00000
      5       0.8916      0.00000
      6       1.3219      0.00000
      7       1.3638      0.00000
      8       1.4032      0.00000
      9       1.7366      0.00000
     10       2.2495      0.00000
     11       2.2590      0.00000
     12       2.6561      0.00000
     13       2.6679      0.00000
     14       2.7174      0.00000
     15       2.8148      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
 -2.340  -4.032   0.001   0.001  -0.005
 -4.032  -6.860   0.002   0.001  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.001   0.001   0.000  -0.344  -0.001
 -0.005  -0.011  -0.002  -0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.030   0.241
 -0.368   0.054   0.005   0.004  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.030   0.004   0.000   0.000  -0.003
  0.241  -0.035  -0.004  -0.003   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1334: real time      0.1334
    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      0.0121: real time      0.0121
    MIXING:  cpu time      0.1003: 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      12.72894    -2.37261    -2.50319    -2.35070     0.28847    -1.88157
  Hartree     9.99098     7.48737     7.46572    -0.38153     0.04683    -0.30539
  E(xc)      -5.38582    -5.60516    -5.60706    -0.03443     0.00422    -0.02756
  Local     -27.32387   -14.13672   -14.02269     2.03881    -0.25019     1.63193
  n-local    -5.16441    -4.62357    -4.61889     0.08490    -0.01039     0.06796
  augment     0.20600     0.23174     0.23195     0.00404    -0.00049     0.00323
  Kinetic    12.05322    18.91872    18.97808     1.07761    -0.13221     0.86255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.88522    -0.09050    -0.06633     0.43870    -0.05377     0.35114
  in kB      -4.62263    -0.14499    -0.10628     0.70287    -0.08615     0.56259
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -4.622      -0.145      -0.069       0.703      -0.087       0.567

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+02 -.265E+01 -.212E+01   -.174E+02 0.267E+01 0.213E+01   0.337E+01 -.516E+00 -.413E+00   0.382E-05 -.366E-06 0.135E-06
   -.173E+02 0.265E+01 0.212E+01   0.174E+02 -.267E+01 -.213E+01   -.337E+01 0.516E+00 0.413E+00   -.382E-05 0.366E-06 -.135E-06
 -----------------------------------------------------------------------------------------------
   -.149E-10 0.247E-11 0.191E-11   0.000E+00 0.000E+00 0.000E+00   -.679E-11 0.358E-11 -.234E-11   0.132E-10 -.187E-11 -.161E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55843      5.06769      5.05418         3.246066     -0.497523     -0.398215
      5.44157      4.93231      4.94582        -3.246066      0.497523      0.398215
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436049 eV

  energy  without entropy=       -6.48436049  energy(sigma->0) =       -6.48436049
 d Force = 0.7604857E-06[-0.207E-03, 0.209E-03]  d Energy = 0.4433659E-05-0.367E-05
 d Force = 0.3693162E-05[ 0.112E-02,-0.111E-02]  d Ewald  = 0.3693431E-05-0.268E-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  =        -6.484360  see above
  kinetic energy EKIN   =         0.013337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  154.77 K)
  nose potential ES     =        -0.059560
  nose kinetic   EPS    =         0.047664
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482919 eV

  maximum distance moved by ions :      0.60E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 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      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.7792: real time      2.7814


--------------------------------------- Ionic step      134  -------------------------------------------




--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0310: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1059: real time      0.1059
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3515: real time      0.3518

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5870455E-05  (-0.8143928E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.22569E-04    rms(broyden)= 0.22539E-04
  rms(prec ) = 0.57995E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313257
  -Hartree energ DENC   =       -24.94403240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596832
  PAW double counting   =        15.51157559      -15.54740346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728088
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435382 eV

  energy without entropy =       -6.48435382  energy(sigma->0) =       -6.48435382


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1041
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3278: real time      0.3281

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1847948E-05  (-0.2958025E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.16641E-04    rms(broyden)= 0.16639E-04
  rms(prec ) = 0.46706E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4874
  2.4874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313257
  -Hartree energ DENC   =       -24.94406485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597209
  PAW double counting   =        15.51158326      -15.54741124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725393
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435567 eV

  energy without entropy =       -6.48435567  energy(sigma->0) =       -6.48435567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3284: real time      0.3285

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4738897E-05  (-0.1439255E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.55511E-05    rms(broyden)= 0.55509E-05
  rms(prec ) = 0.14664E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4532
  1.1821  3.7244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313257
  -Hartree energ DENC   =       -24.94409574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597398
  PAW double counting   =        15.51153484      -15.54736280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31722968
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436041 eV

  energy without entropy =       -6.48436041  energy(sigma->0) =       -6.48436041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0307: real time      0.0307
       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) :-0.7643154E-06  (-0.1012044E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85313257
  -Hartree energ DENC   =       -24.94408988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597257
  PAW double counting   =        15.51152471      -15.54735264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723493
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436117 eV

  energy without entropy =       -6.48436117  energy(sigma->0) =       -6.48436117


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4107     alpha+bet : -0.0552

 val. band max:       -9.6586174666   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2048427112   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537747555
 Fermi energy:        -9.5845780841

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1776      0.00000
      4       0.8877      0.00000
      5       0.8902      0.00000
      6       1.3275      0.00000
      7       1.3647      0.00000
      8       1.3964      0.00000
      9       1.7524      0.00000
     10       2.2361      0.00000
     11       2.2488      0.00000
     12       2.6631      0.00000
     13       2.6660      0.00000
     14       2.7097      0.00000
     15       2.8280      0.00000
     16       2.8551      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.001  -0.005
 -4.032  -6.860   0.002   0.001  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.001   0.001   0.000  -0.344  -0.001
 -0.005  -0.011  -0.002  -0.001  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.033   0.241
 -0.368   0.054   0.005   0.005  -0.035
 -0.037   0.005   0.001   0.000  -0.004
 -0.033   0.005   0.000   0.000  -0.003
  0.241  -0.035  -0.004  -0.003   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.67587    -2.37371    -2.44903    -2.34312     0.31978    -2.08540
  Hartree     9.98218     7.48719     7.47470    -0.38030     0.05191    -0.33847
  E(xc)      -5.38659    -5.60518    -5.60627    -0.03432     0.00468    -0.03054
  Local     -27.27753   -14.13576   -14.06998     2.03224    -0.27735     1.80871
  n-local    -5.16251    -4.62353    -4.62083     0.08463    -0.01152     0.07532
  augment     0.20610     0.23175     0.23188     0.00403    -0.00055     0.00359
  Kinetic    12.07734    18.91921    18.95346     1.07413    -0.14657     0.95598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.87540    -0.09029    -0.07633     0.43728    -0.05961     0.38918
  in kB      -4.60690    -0.14466    -0.12230     0.70060    -0.09551     0.62354
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.61 kB
  Total+kin.    -4.606      -0.145      -0.075       0.701      -0.096       0.630

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.235E+01   -.174E+02 0.266E+01 0.237E+01   0.336E+01 -.515E+00 -.459E+00   0.274E-05 -.663E-06 0.198E-05
   -.172E+02 0.264E+01 0.235E+01   0.174E+02 -.266E+01 -.237E+01   -.336E+01 0.515E+00 0.459E+00   -.274E-05 0.663E-06 -.198E-05
 -----------------------------------------------------------------------------------------------
   0.268E-10 -.342E-11 -.537E-11   0.000E+00 0.000E+00 0.000E+00   -.366E-11 -.118E-12 -.850E-11   -.201E-10 0.153E-11 0.457E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.55919      5.06759      5.06015         3.240486     -0.496779     -0.442124
      5.44081      4.93241      4.93985        -3.240486      0.496779      0.442124
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436117 eV

  energy  without entropy=       -6.48436117  energy(sigma->0) =       -6.48436117
 d Force = 0.8720439E-06[-0.266E-03, 0.267E-03]  d Energy = 0.6829601E-06 0.189E-06
 d Force = 0.4596520E-05[ 0.143E-02,-0.142E-02]  d Ewald  = 0.4596950E-05-0.430E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484361  see above
  kinetic energy EKIN   =         0.017131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  198.79 K)
  nose potential ES     =        -0.066016
  nose kinetic   EPS    =         0.050366
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482880 eV

  maximum distance moved by ions :      0.68E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.421 BETA=-1.455
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.8004: real time      1.8028


--------------------------------------- Ionic step      135  -------------------------------------------




--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    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      0.1025: real time      0.1026
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3474: real time      0.3475

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1868089E-05  (-0.1624577E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.13845E-04    rms(broyden)= 0.13826E-04
  rms(prec ) = 0.35607E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312683
  -Hartree energ DENC   =       -24.94407882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597239
  PAW double counting   =        15.51183601      -15.54766383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723756
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435854 eV

  energy without entropy =       -6.48435854  energy(sigma->0) =       -6.48435854


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1061260E-05  (-0.6125894E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.10508E-04    rms(broyden)= 0.10506E-04
  rms(prec ) = 0.28543E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2189
  1.2189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312683
  -Hartree energ DENC   =       -24.94411584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597754
  PAW double counting   =        15.51190486      -15.54773285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720658
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435960 eV

  energy without entropy =       -6.48435960  energy(sigma->0) =       -6.48435960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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
    CHARGE:  cpu time      0.1017: real time      0.1017
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3257: real time      0.3258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1708627E-05  (-0.2941174E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.50246E-05    rms(broyden)= 0.50244E-05
  rms(prec ) = 0.15405E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3595
  0.9859  3.7332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312683
  -Hartree energ DENC   =       -24.94408781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597267
  PAW double counting   =        15.51187245      -15.54770038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723150
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436131 eV

  energy without entropy =       -6.48436131  energy(sigma->0) =       -6.48436131


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0308: real time      0.0308
       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) :-0.9634553E-06  (-0.2517126E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85312683
  -Hartree energ DENC   =       -24.94406068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596832
  PAW double counting   =        15.51185379      -15.54768167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31725529
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436227 eV

  energy without entropy =       -6.48436227  energy(sigma->0) =       -6.48436227


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4103     alpha+bet : -0.0552

 val. band max:       -9.6586276429   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053312942   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4532963487
 Fermi energy:        -9.5845911328

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2053      0.00000
      3      -0.1770      0.00000
      4       0.8901      0.00000
      5       0.8926      0.00000
      6       1.3305      0.00000
      7       1.3602      0.00000
      8       1.3978      0.00000
      9       1.7403      0.00000
     10       2.2496      0.00000
     11       2.2500      0.00000
     12       2.6542      0.00000
     13       2.6683      0.00000
     14       2.7190      0.00000
     15       2.8279      0.00000
     16       2.8546      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.001  -0.005
 -4.032  -6.860   0.002   0.002  -0.011
  0.001   0.002  -0.344   0.000  -0.002
  0.001   0.002   0.000  -0.344  -0.002
 -0.005  -0.011  -0.002  -0.002  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.037   0.240
 -0.368   0.054   0.005   0.005  -0.035
 -0.037   0.005   0.001   0.001  -0.004
 -0.037   0.005   0.001   0.001  -0.003
  0.240  -0.035  -0.004  -0.003   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1364
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.0846: real time      0.0846
    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      12.60906    -2.37511    -2.38083    -2.33353     0.35507    -2.31496
  Hartree     9.97110     7.48696     7.48601    -0.37874     0.05764    -0.37573
  E(xc)      -5.38756    -5.60520    -5.60528    -0.03418     0.00520    -0.03391
  Local     -27.21920   -14.13454   -14.12954     2.02392    -0.30796     2.00782
  n-local    -5.16012    -4.62348    -4.62328     0.08428    -0.01279     0.08361
  augment     0.20622     0.23175     0.23176     0.00401    -0.00061     0.00398
  Kinetic    12.10772    18.91985    18.92246     1.06973    -0.16274     1.06123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.86302    -0.09002    -0.08896     0.43549    -0.06620     0.43204
  in kB      -4.58707    -0.14423    -0.14252     0.69774    -0.10606     0.69220
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.60 kB
  Total+kin.    -4.586      -0.144      -0.082       0.698      -0.107       0.701

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.262E+01   -.173E+02 0.266E+01 0.264E+01   0.335E+01 -.514E+00 -.510E+00   -.317E-05 0.309E-06 -.128E-05
   -.172E+02 0.264E+01 0.262E+01   0.173E+02 -.266E+01 -.264E+01   -.335E+01 0.514E+00 0.510E+00   0.317E-05 -.309E-06 0.128E-05
 -----------------------------------------------------------------------------------------------
   0.561E-10 -.868E-11 -.351E-11   0.000E+00 0.000E+00 0.000E+00   0.102E-10 -.404E-11 0.636E-11   -.445E-10 0.694E-11 0.157E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.56015      5.06746      5.06692         3.233455     -0.495826     -0.491881
      5.43985      4.93254      4.93308        -3.233455      0.495826      0.491881
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436227 eV

  energy  without entropy=       -6.48436227  energy(sigma->0) =       -6.48436227
 d Force = 0.8817310E-06[-0.343E-03, 0.344E-03]  d Energy = 0.1100938E-05-0.219E-06
 d Force = 0.5739833E-05[ 0.185E-02,-0.183E-02]  d Ewald  = 0.5740525E-05-0.692E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484362  see above
  kinetic energy EKIN   =         0.022124
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.73 K)
  nose potential ES     =        -0.072614
  nose kinetic   EPS    =         0.052021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482832 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.430 BETA=-1.467
    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      1.7955: real time      1.7976


--------------------------------------- Ionic step      136  -------------------------------------------




--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3430: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9660281E-06  (-0.2803253E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.88247E-05    rms(broyden)= 0.87466E-05
  rms(prec ) = 0.16304E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311964
  -Hartree energ DENC   =       -24.94407807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597250
  PAW double counting   =        15.51233429      -15.54816234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723472
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436228 eV

  energy without entropy =       -6.48436228  energy(sigma->0) =       -6.48436228


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    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
    --------------------------------------------
      LOOP:  cpu time      0.1299: real time      0.1300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2786382E-06  (-0.9097377E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311964
  -Hartree energ DENC   =       -24.94402621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596422
  PAW double counting   =        15.51225566      -15.54808349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727881
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436255 eV

  energy without entropy =       -6.48436255  energy(sigma->0) =       -6.48436255


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4143     alpha+bet : -0.0552

 val. band max:       -9.6586394037   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2048137094   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538256944
 Fermi energy:        -9.5845443934

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1797      0.00000
      4       0.8892      0.00000
      5       0.8909      0.00000
      6       1.3197      0.00000
      7       1.3597      0.00000
      8       1.3977      0.00000
      9       1.7253      0.00000
     10       2.2443      0.00000
     11       2.2568      0.00000
     12       2.6529      0.00000
     13       2.6656      0.00000
     14       2.7163      0.00000
     15       2.8086      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
 -2.340  -4.032   0.001   0.001  -0.005
 -4.032  -6.860   0.002   0.002  -0.010
  0.001   0.002  -0.344   0.000  -0.002
  0.001   0.002   0.000  -0.343  -0.002
 -0.005  -0.010  -0.002  -0.002  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.041   0.240
 -0.368   0.054   0.005   0.006  -0.035
 -0.037   0.005   0.001   0.001  -0.003
 -0.041   0.006   0.001   0.001  -0.004
  0.240  -0.035  -0.003  -0.004   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0855: real time      0.0855
    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      12.52466    -2.37690    -2.29464    -2.32134     0.39483    -2.57348
  Hartree     9.95711     7.48666     7.50030    -0.37677     0.06409    -0.41769
  E(xc)      -5.38878    -5.60522    -5.60402    -0.03400     0.00578    -0.03769
  Local     -27.14549   -14.13297   -14.20480     2.01334    -0.34244     2.23203
  n-local    -5.15709    -4.62342    -4.62636     0.08384    -0.01423     0.09295
  augment     0.20636     0.23175     0.23158     0.00399    -0.00068     0.00443
  Kinetic    12.14609    18.92066    18.88326     1.06414    -0.18096     1.17972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.84739    -0.08969    -0.10495     0.43322    -0.07361     0.48026
  in kB      -4.56203    -0.14370    -0.16815     0.69409    -0.11794     0.76947
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -4.560      -0.144      -0.090       0.694      -0.120       0.782

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.263E+01 -.292E+01   -.173E+02 0.265E+01 0.294E+01   0.334E+01 -.513E+00 -.569E+00   -.279E-05 0.847E-06 -.137E-05
   -.172E+02 0.263E+01 0.292E+01   0.173E+02 -.265E+01 -.294E+01   -.334E+01 0.513E+00 0.569E+00   0.279E-05 -.847E-06 0.137E-05
 -----------------------------------------------------------------------------------------------
   0.294E-10 -.368E-11 -.750E-11   0.000E+00 0.000E+00 0.000E+00   0.612E-12 -.830E-11 -.503E-11   -.281E-10 0.122E-11 0.355E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.56136      5.06729      5.07460         3.224541     -0.494601     -0.548324
      5.43864      4.93271      4.92540        -3.224541      0.494601      0.548324
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436255 eV

  energy  without entropy=       -6.48436255  energy(sigma->0) =       -6.48436255
 d Force = 0.9295663E-06[-0.443E-03, 0.445E-03]  d Energy = 0.2812110E-06 0.648E-06
 d Force = 0.7177196E-05[ 0.239E-02,-0.237E-02]  d Ewald  = 0.7188193E-05-0.110E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1397: real time      0.1399


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484363  see above
  kinetic energy EKIN   =         0.028634
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.28 K)
  nose potential ES     =        -0.079273
  nose kinetic   EPS    =         0.052224
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482777 eV

  maximum distance moved by ions :      0.88E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.432 BETA=-1.472
    WAVPRE:  cpu time      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1429: real time      1.1449


--------------------------------------- Ionic step      137  -------------------------------------------




--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1058
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3509: real time      0.3510

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8906023E-06  (-0.3963819E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.16897E-04    rms(broyden)= 0.16771E-04
  rms(prec ) = 0.35827E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311067
  -Hartree energ DENC   =       -24.94395522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595618
  PAW double counting   =        15.51268677      -15.54851436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31733186
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436138 eV

  energy without entropy =       -6.48436138  energy(sigma->0) =       -6.48436138


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0308: real time      0.0308
       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) :-0.6096532E-06  (-0.1616078E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85311067
  -Hartree energ DENC   =       -24.94407430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597358
  PAW double counting   =        15.51284961      -15.54867768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723031
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436199 eV

  energy without entropy =       -6.48436199  energy(sigma->0) =       -6.48436199


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4187     alpha+bet : -0.0552

 val. band max:       -9.6586151551   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2041714319   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4544437231
 Fermi energy:        -9.5845457253

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2042      0.00000
      3      -0.1835      0.00000
      4       0.8876      0.00000
      5       0.8891      0.00000
      6       1.3128      0.00000
      7       1.3549      0.00000
      8       1.3947      0.00000
      9       1.7165      0.00000
     10       2.2382      0.00000
     11       2.2567      0.00000
     12       2.6526      0.00000
     13       2.6647      0.00000
     14       2.7129      0.00000
     15       2.7988      0.00000
     16       2.8602      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.001  -0.005
 -4.032  -6.860   0.002   0.002  -0.010
  0.001   0.002  -0.344   0.000  -0.002
  0.001   0.002   0.000  -0.343  -0.002
 -0.005  -0.010  -0.002  -0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.037  -0.045   0.239
 -0.368   0.054   0.005   0.007  -0.035
 -0.037   0.005   0.001   0.001  -0.003
 -0.045   0.007   0.001   0.001  -0.004
  0.239  -0.035  -0.003  -0.004   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0122: real time      0.0122
    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      12.41786    -2.37919    -2.18556    -2.30583     0.43952    -2.86387
  Hartree     9.93940     7.48628     7.51838    -0.37425     0.07134    -0.46482
  E(xc)      -5.39034    -5.60526    -5.60245    -0.03377     0.00644    -0.04194
  Local     -27.05223   -14.13097   -14.30006     1.99990    -0.38120     2.48389
  n-local    -5.15327    -4.62333    -4.63027     0.08328    -0.01584     0.10343
  augment     0.20653     0.23174     0.23136     0.00396    -0.00076     0.00492
  Kinetic    12.19466    18.92171    18.83368     1.05704    -0.20145     1.31283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.82764    -0.08927    -0.12517     0.43033    -0.08194     0.53444
  in kB      -4.53038    -0.14302    -0.20055     0.68946    -0.13129     0.85627
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.59 kB
  Total+kin.    -4.527      -0.143      -0.100       0.689      -0.134       0.874

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.171E+02 -.262E+01 -.326E+01   -.172E+02 0.264E+01 0.328E+01   0.333E+01 -.511E+00 -.635E+00   0.139E-04 -.780E-06 -.325E-05
   -.171E+02 0.262E+01 0.326E+01   0.172E+02 -.264E+01 -.328E+01   -.333E+01 0.511E+00 0.635E+00   -.139E-04 0.780E-06 0.325E-05
 -----------------------------------------------------------------------------------------------
   0.524E-10 -.552E-11 -.501E-11   0.000E+00 0.000E+00 0.000E+00   0.386E-11 -.400E-11 -.984E-12   -.384E-10 0.276E-11 0.683E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.56290      5.06707      5.08331         3.213255     -0.493040     -0.612353
      5.43710      4.93293      4.91669        -3.213255      0.493040      0.612353
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436199 eV

  energy  without entropy=       -6.48436199  energy(sigma->0) =       -6.48436199
 d Force = 0.1075530E-05[-0.574E-03, 0.576E-03]  d Energy =-0.5595872E-06 0.164E-05
 d Force = 0.8961987E-05[ 0.309E-02,-0.307E-02]  d Ewald  = 0.8973621E-05-0.116E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1375


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484362  see above
  kinetic energy EKIN   =         0.036986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.20 K)
  nose potential ES     =        -0.085883
  nose kinetic   EPS    =         0.050537
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482721 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.425 BETA=-1.468
    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      1.1450: real time      1.1467


--------------------------------------- Ionic step      138  -------------------------------------------




--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0688
    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      0.1030: real time      0.1030
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3482: real time      0.3483

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4590357E-06  (-0.5021318E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.16711E-04    rms(broyden)= 0.16471E-04
  rms(prec ) = 0.43351E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309954
  -Hartree energ DENC   =       -24.94419034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599289
  PAW double counting   =        15.51351779      -15.54934637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712178
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436184 eV

  energy without entropy =       -6.48436184  energy(sigma->0) =       -6.48436184


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    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
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6654241E-06  (-0.2919947E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85309954
  -Hartree energ DENC   =       -24.94411354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598052
  PAW double counting   =        15.51339661      -15.54922481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718726
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436251 eV

  energy without entropy =       -6.48436251  energy(sigma->0) =       -6.48436251


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4198     alpha+bet : -0.0552

 val. band max:       -9.6585936294   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2036958254   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4548978040
 Fermi energy:        -9.5845405872

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2037      0.00000
      3      -0.1845      0.00000
      4       0.8866      0.00000
      5       0.8884      0.00000
      6       1.3085      0.00000
      7       1.3537      0.00000
      8       1.3953      0.00000
      9       1.7185      0.00000
     10       2.2364      0.00000
     11       2.2564      0.00000
     12       2.6560      0.00000
     13       2.6654      0.00000
     14       2.7093      0.00000
     15       2.7928      0.00000
     16       2.8574      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.001  -0.005
 -4.032  -6.860   0.002   0.002  -0.010
  0.001   0.002  -0.344   0.000  -0.002
  0.001   0.002   0.000  -0.343  -0.002
 -0.005  -0.010  -0.002  -0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.036  -0.051   0.238
 -0.368   0.054   0.005   0.007  -0.035
 -0.036   0.005   0.001   0.001  -0.003
 -0.051   0.007   0.001   0.001  -0.005
  0.238  -0.035  -0.003  -0.005   0.022


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0121: real time      0.0121
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.28291    -2.38211    -2.04771    -2.28614     0.48947    -3.18819
  Hartree     9.91702     7.48579     7.54123    -0.37105     0.07945    -0.51746
  E(xc)      -5.39230    -5.60531    -5.60046    -0.03348     0.00717    -0.04669
  Local     -26.93436   -14.12842   -14.42044     1.98281    -0.42453     2.76517
  n-local    -5.14843    -4.62322    -4.63520     0.08257    -0.01764     0.11515
  augment     0.20675     0.23174     0.23113     0.00393    -0.00084     0.00548
  Kinetic    12.25600    18.92301    18.77096     1.04801    -0.22434     1.46150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.80267    -0.08877    -0.15074     0.42665    -0.09125     0.59497
  in kB      -4.49037    -0.14222    -0.24152     0.68357    -0.14621     0.95324
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.58 kB
  Total+kin.    -4.485      -0.142      -0.113       0.683      -0.150       0.979

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.364E+01   -.171E+02 0.263E+01 0.367E+01   0.332E+01 -.509E+00 -.710E+00   0.311E-04 -.260E-05 -.221E-05
   -.170E+02 0.261E+01 0.364E+01   0.171E+02 -.263E+01 -.367E+01   -.332E+01 0.509E+00 0.710E+00   -.311E-04 0.260E-05 0.221E-05
 -----------------------------------------------------------------------------------------------
   -.114E-10 0.372E-12 -.436E-10   0.000E+00 0.000E+00 0.000E+00   -.362E-11 -.384E-11 -.177E-10   -.699E-11 0.609E-11 0.171E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.56485      5.06680      5.09316         3.198879     -0.491022     -0.684711
      5.43515      4.93320      4.90684        -3.198879      0.491022      0.684711
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436251 eV

  energy  without entropy=       -6.48436251  energy(sigma->0) =       -6.48436251
 d Force = 0.1648806E-05[-0.740E-03, 0.743E-03]  d Energy = 0.5148067E-06 0.113E-05
 d Force = 0.1113323E-04[ 0.399E-02,-0.396E-02]  d Ewald  = 0.1113613E-04-0.290E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1377: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484363  see above
  kinetic energy EKIN   =         0.047423
  kin. lattice  EKIN_LAT=         0.000000  (temperature  550.31 K)
  nose potential ES     =        -0.092307
  nose kinetic   EPS    =         0.046567
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482681 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.408 BETA=-1.452
    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      0.0096
     LOOP+:  cpu time      1.1389: real time      1.1407


--------------------------------------- Ionic step      139  -------------------------------------------




--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0686
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4821389E-05  (-0.6089480E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.16143E-04    rms(broyden)= 0.15585E-04
  rms(prec ) = 0.25654E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308584
  -Hartree energ DENC   =       -24.94393446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595176
  PAW double counting   =        15.51365805      -15.54948509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31732920
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436666 eV

  energy without entropy =       -6.48436666  energy(sigma->0) =       -6.48436666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4937295E-06  (-0.2408957E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85308584
  -Hartree energ DENC   =       -24.94399775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596088
  PAW double counting   =        15.51377593      -15.54960339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727509
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436716 eV

  energy without entropy =       -6.48436716  energy(sigma->0) =       -6.48436716


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4161     alpha+bet : -0.0552

 val. band max:       -9.6586375462   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2046661618   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4539713844
 Fermi energy:        -9.5845705154

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2047      0.00000
      3      -0.1810      0.00000
      4       0.8871      0.00000
      5       0.8902      0.00000
      6       1.3183      0.00000
      7       1.3598      0.00000
      8       1.3927      0.00000
      9       1.7390      0.00000
     10       2.2321      0.00000
     11       2.2428      0.00000
     12       2.6603      0.00000
     13       2.6667      0.00000
     14       2.7071      0.00000
     15       2.8079      0.00000
     16       2.8597      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.001  -0.005
 -4.032  -6.860   0.002   0.002  -0.010
  0.001   0.002  -0.344   0.000  -0.002
  0.001   0.002   0.000  -0.343  -0.002
 -0.005  -0.010  -0.002  -0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.036  -0.057   0.236
 -0.368   0.054   0.005   0.008  -0.035
 -0.036   0.005   0.001   0.001  -0.003
 -0.057   0.008   0.001   0.001  -0.005
  0.236  -0.035  -0.003  -0.005   0.022


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1368: real time      0.1369
    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      0.0116: real time      0.0116
    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      12.11329    -2.38581    -1.87439    -2.26127     0.54477    -3.54688
  Hartree     9.88892     7.48519     7.56998    -0.36702     0.08843    -0.57568
  E(xc)      -5.39475    -5.60534    -5.59791    -0.03312     0.00798    -0.05195
  Local     -26.78628   -14.12519   -14.57179     1.96125    -0.47249     3.07629
  n-local    -5.14236    -4.62309    -4.64142     0.08168    -0.01964     0.12810
  augment     0.20705     0.23175     0.23083     0.00389    -0.00093     0.00611
  Kinetic    12.33313    18.92475    18.69223     1.03661    -0.24969     1.62598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.77126    -0.08799    -0.18273     0.42201    -0.10157     0.66196
  in kB      -4.44005    -0.14098    -0.29277     0.67614    -0.16273     1.06058
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.57 kB
  Total+kin.    -4.432      -0.141      -0.130       0.675      -0.168       1.097

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.408E+01   -.170E+02 0.262E+01 0.411E+01   0.330E+01 -.507E+00 -.795E+00   -.187E-04 0.369E-05 0.107E-04
   -.169E+02 0.260E+01 0.408E+01   0.170E+02 -.262E+01 -.411E+01   -.330E+01 0.507E+00 0.795E+00   0.187E-04 -.369E-05 -.107E-04
 -----------------------------------------------------------------------------------------------
   0.729E-10 -.129E-10 0.425E-11   0.000E+00 0.000E+00 0.000E+00   0.699E-11 -.369E-11 -.378E-11   -.691E-10 0.132E-10 -.499E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.56731      5.06645      5.10423         3.180789     -0.488467     -0.766061
      5.43269      4.93355      4.89577        -3.180789      0.488467      0.766061
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436716 eV

  energy  without entropy=       -6.48436716  energy(sigma->0) =       -6.48436716
 d Force = 0.2761533E-05[-0.943E-03, 0.949E-03]  d Energy = 0.4649694E-05-0.189E-05
 d Force = 0.1369180E-04[ 0.509E-02,-0.506E-02]  d Ewald  = 0.1369636E-04-0.456E-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  =        -6.484367  see above
  kinetic energy EKIN   =         0.059954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  695.74 K)
  nose potential ES     =        -0.098374
  nose kinetic   EPS    =         0.040107
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482681 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.378 BETA=-1.422
    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      1.1336: real time      1.1357


--------------------------------------- Ionic step      140  -------------------------------------------




--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0690
    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      0.1064: real time      0.1064
    MIXING:  cpu time      0.0970: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3472

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1101357E-05  (-0.8790277E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.19017E-04    rms(broyden)= 0.18109E-04
  rms(prec ) = 0.40805E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306928
  -Hartree energ DENC   =       -24.94415745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598725
  PAW double counting   =        15.51445214      -15.55028075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712465
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436777 eV

  energy without entropy =       -6.48436777  energy(sigma->0) =       -6.48436777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8731133E-06  (-0.7760871E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85306928
  -Hartree energ DENC   =       -24.94408121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597529
  PAW double counting   =        15.51431207      -15.55014022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719027
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436864 eV

  energy without entropy =       -6.48436864  energy(sigma->0) =       -6.48436864


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4191     alpha+bet : -0.0552

 val. band max:       -9.6585951369   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063375796   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522575573
 Fermi energy:        -9.5846259075

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2063      0.00000
      3      -0.1852      0.00000
      4       0.8877      0.00000
      5       0.8912      0.00000
      6       1.3209      0.00000
      7       1.3537      0.00000
      8       1.3845      0.00000
      9       1.7492      0.00000
     10       2.2045      0.00000
     11       2.2382      0.00000
     12       2.6588      0.00000
     13       2.6663      0.00000
     14       2.7069      0.00000
     15       2.8158      0.00000
     16       2.8432      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.001  -0.005
 -4.032  -6.860   0.002   0.003  -0.010
  0.001   0.002  -0.344   0.000  -0.002
  0.001   0.003   0.000  -0.343  -0.003
 -0.005  -0.010  -0.002  -0.003  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.036  -0.064   0.235
 -0.368   0.054   0.005   0.009  -0.034
 -0.036   0.005   0.001   0.001  -0.003
 -0.064   0.009   0.001   0.002  -0.006
  0.235  -0.034  -0.003  -0.006   0.022


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.90223    -2.39047    -1.65870    -2.23020     0.60509    -3.93777
  Hartree     9.85392     7.48441     7.60571    -0.36197     0.09822    -0.63913
  E(xc)      -5.39783    -5.60543    -5.59480    -0.03267     0.00886    -0.05767
  Local     -26.60196   -14.12111   -14.76012     1.93430    -0.52481     3.41531
  n-local    -5.13479    -4.62291    -4.64914     0.08055    -0.02181     0.14221
  augment     0.20740     0.23177     0.23051     0.00383    -0.00103     0.00678
  Kinetic    12.42902    18.92681    18.59415     1.02236    -0.27734     1.80517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.73226    -0.08718    -0.22263     0.41621    -0.11283     0.73491
  in kB      -4.37756    -0.13968    -0.35670     0.66684    -0.18077     1.17745
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =     -1.55 kB
  Total+kin.    -4.365      -0.139      -0.155       0.665      -0.188       1.228

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.456E+01   -.169E+02 0.260E+01 0.459E+01   0.328E+01 -.503E+00 -.889E+00   -.407E-05 -.109E-05 -.280E-05
   -.168E+02 0.258E+01 0.456E+01   0.169E+02 -.260E+01 -.459E+01   -.328E+01 0.503E+00 0.889E+00   0.407E-05 0.109E-05 0.280E-05
 -----------------------------------------------------------------------------------------------
   0.243E-10 -.616E-11 0.515E-10   0.000E+00 0.000E+00 0.000E+00   0.161E-10 -.846E-11 0.797E-11   -.895E-13 0.384E-11 -.189E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.57040      5.06601      5.11655         3.158069     -0.485216     -0.856598
      5.42960      4.93399      4.88345        -3.158069      0.485216      0.856598
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48436864 eV

  energy  without entropy=       -6.48436864  energy(sigma->0) =       -6.48436864
 d Force = 0.3639185E-05[-0.118E-02, 0.119E-02]  d Energy = 0.1480741E-05 0.216E-05
 d Force = 0.1656592E-04[ 0.638E-02,-0.634E-02]  d Ewald  = 0.1656300E-04 0.292E-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  =        -6.484369  see above
  kinetic energy EKIN   =         0.074143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  860.38 K)
  nose potential ES     =        -0.103877
  nose kinetic   EPS    =         0.031363
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482740 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.333 BETA=-1.376
    WAVPRE:  cpu time      0.0841: real time      0.0841
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1410: real time      1.1428


--------------------------------------- Ionic step      141  -------------------------------------------




--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0481: 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      0.0965: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3450

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1045354E-05  (-0.1527770E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.26372E-04    rms(broyden)= 0.25177E-04
  rms(prec ) = 0.77861E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304969
  -Hartree energ DENC   =       -24.94403118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597449
  PAW double counting   =        15.51430516      -15.55013297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721835
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436672 eV

  energy without entropy =       -6.48436672  energy(sigma->0) =       -6.48436672


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1035: real time      0.1035
    MIXING:  cpu time      0.0971: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3252: real time      0.3253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1367787E-05  (-0.2138012E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.20642E-04    rms(broyden)= 0.20571E-04
  rms(prec ) = 0.68671E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8770
  1.8770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304969
  -Hartree energ DENC   =       -24.94401611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597090
  PAW double counting   =        15.51429715      -15.55012492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31723122
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436809 eV

  energy without entropy =       -6.48436809  energy(sigma->0) =       -6.48436809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0482: 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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3315: real time      0.3317

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4764872E-05  (-0.8597787E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.12527E-04    rms(broyden)= 0.12520E-04
  rms(prec ) = 0.33292E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9570
  0.9947  2.9193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304969
  -Hartree energ DENC   =       -24.94409198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597896
  PAW double counting   =        15.51444470      -15.55027294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716772
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437285 eV

  energy without entropy =       -6.48437285  energy(sigma->0) =       -6.48437285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1019: real time      0.1019
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3296: real time      0.3297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1792938E-05  (-0.3325397E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.15138E-04    rms(broyden)= 0.15137E-04
  rms(prec ) = 0.21737E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9064
  8.0937  1.0121  2.6134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304969
  -Hartree energ DENC   =       -24.94410284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597928
  PAW double counting   =        15.51446231      -15.55029060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715893
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437465 eV

  energy without entropy =       -6.48437465  energy(sigma->0) =       -6.48437465


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0478: real time      0.0478
     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      0.1289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9596421E-06  (-0.4409166E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85304969
  -Hartree energ DENC   =       -24.94404794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596989
  PAW double counting   =        15.51435941      -15.55018733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31720575
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437561 eV

  energy without entropy =       -6.48437561  energy(sigma->0) =       -6.48437561


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4085     alpha+bet : -0.0552

 val. band max:       -9.6586028754   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2053867480   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4532161274
 Fermi energy:        -9.5845375240

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2054      0.00000
      3      -0.1758      0.00000
      4       0.8897      0.00000
      5       0.8925      0.00000
      6       1.3290      0.00000
      7       1.3621      0.00000
      8       1.4057      0.00000
      9       1.7468      0.00000
     10       2.2507      0.00000
     11       2.2536      0.00000
     12       2.6581      0.00000
     13       2.6692      0.00000
     14       2.7122      0.00000
     15       2.8294      0.00000
     16       2.8595      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.002  -0.005
 -4.032  -6.860   0.002   0.003  -0.010
  0.001   0.002  -0.344   0.000  -0.001
  0.002   0.003   0.000  -0.343  -0.003
 -0.005  -0.010  -0.001  -0.003  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.036  -0.071   0.233
 -0.368   0.054   0.005   0.010  -0.034
 -0.036   0.005   0.001   0.001  -0.003
 -0.071   0.010   0.001   0.002  -0.007
  0.233  -0.034  -0.003  -0.007   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1342: real time      0.1342
    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      0.0996: real time      0.0997
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.64381    -2.39621    -1.39455    -2.19200     0.66958    -4.35512
  Hartree     9.81108     7.48346     7.64951    -0.35578     0.10869    -0.70686
  E(xc)      -5.40158    -5.60550    -5.59095    -0.03211     0.00981    -0.06379
  Local     -26.37629   -14.11609   -14.99079     1.90118    -0.58075     3.77728
  n-local    -5.12554    -4.62270    -4.65860     0.07918    -0.02414     0.15729
  augment     0.20783     0.23179     0.23007     0.00377    -0.00115     0.00748
  Kinetic    12.54653    18.92944    18.47405     1.00485    -0.30690     1.99647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.68442    -0.08608    -0.27151     0.40908    -0.12486     0.81275
  in kB      -4.30092    -0.13792    -0.43500     0.65542    -0.20005     1.30217
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -1.54 kB
  Total+kin.    -4.282      -0.138      -0.193       0.653      -0.210       1.371

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.167E+02 -.256E+01 -.509E+01   -.168E+02 0.258E+01 0.512E+01   0.325E+01 -.499E+00 -.992E+00   -.148E-05 0.280E-06 -.873E-06
   -.167E+02 0.256E+01 0.509E+01   0.168E+02 -.258E+01 -.512E+01   -.325E+01 0.499E+00 0.992E+00   0.148E-05 -.280E-06 0.873E-06
 -----------------------------------------------------------------------------------------------
   0.123E-09 -.145E-10 -.539E-10   0.000E+00 0.000E+00 0.000E+00   0.104E-10 -.382E-11 -.127E-10   -.121E-09 0.217E-10 0.374E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.57420      5.06546      5.13005         3.130075     -0.481186     -0.955907
      5.42580      4.93454      4.86995        -3.130075      0.481186      0.955907
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437561 eV

  energy  without entropy=       -6.48437561  energy(sigma->0) =       -6.48437561
 d Force = 0.3678198E-05[-0.145E-02, 0.145E-02]  d Energy = 0.6966772E-05-0.329E-05
 d Force = 0.1957403E-04[ 0.779E-02,-0.775E-02]  d Ewald  = 0.1958405E-04-0.100E-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  =        -6.484376  see above
  kinetic energy EKIN   =         0.088885
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1031.46 K)
  nose potential ES     =        -0.108582
  nose kinetic   EPS    =         0.021189
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482883 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.273 BETA=-1.314
    WAVPRE:  cpu time      0.0836: 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      2.1253: real time      2.1274


--------------------------------------- Ionic step      142  -------------------------------------------




--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0684
    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      0.1024: real time      0.1024
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3475: real time      0.3477

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9986380E-05  (-0.3566795E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.26139E-04    rms(broyden)= 0.24579E-04
  rms(prec ) = 0.95727E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302726
  -Hartree energ DENC   =       -24.94401203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597944
  PAW double counting   =        15.51405568      -15.54988359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721786
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436466 eV

  energy without entropy =       -6.48436466  energy(sigma->0) =       -6.48436466


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2487389E-05  (-0.4591010E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.20388E-04    rms(broyden)= 0.20296E-04
  rms(prec ) = 0.83957E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2913
  1.2913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302726
  -Hartree energ DENC   =       -24.94405196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598270
  PAW double counting   =        15.51409487      -15.54992297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718347
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436715 eV

  energy without entropy =       -6.48436715  energy(sigma->0) =       -6.48436715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    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      0.1018: real time      0.1020
    MIXING:  cpu time      0.0977: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3243: real time      0.3251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7904831E-05  (-0.1574099E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.95387E-05    rms(broyden)= 0.95286E-05
  rms(prec ) = 0.38960E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6358
  1.0019  4.2697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302726
  -Hartree energ DENC   =       -24.94406423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597646
  PAW double counting   =        15.51413232      -15.54996053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717277
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437505 eV

  energy without entropy =       -6.48437505  energy(sigma->0) =       -6.48437505


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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
    CHARGE:  cpu time      0.1055: real time      0.1055
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3345: real time      0.3347

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2553423E-05  (-0.1396632E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.77918E-05    rms(broyden)= 0.77910E-05
  rms(prec ) = 0.14961E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7419
  7.5644  1.0076  2.6538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302726
  -Hartree energ DENC   =       -24.94406160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597328
  PAW double counting   =        15.51412728      -15.54995547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717479
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437761 eV

  energy without entropy =       -6.48437761  energy(sigma->0) =       -6.48437761


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1040
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3319: real time      0.3321

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1107252E-05  (-0.2614890E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.24444E-05    rms(broyden)= 0.24444E-05
  rms(prec ) = 0.46347E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3664
  7.9636  2.7576  1.0038  1.7404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302726
  -Hartree energ DENC   =       -24.94404476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597076
  PAW double counting   =        15.51407275      -15.54990076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719040
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437871 eV

  energy without entropy =       -6.48437871  energy(sigma->0) =       -6.48437871


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1285: real time      0.1285

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1948619E-06  (-0.2994192E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85302726
  -Hartree energ DENC   =       -24.94404505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597072
  PAW double counting   =        15.51408838      -15.54991642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719023
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437891 eV

  energy without entropy =       -6.48437891  energy(sigma->0) =       -6.48437891


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4084     alpha+bet : -0.0552

 val. band max:       -9.6585951170   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055731423   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4530219747
 Fermi energy:        -9.5845028797

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2056      0.00000
      3      -0.1753      0.00000
      4       0.8901      0.00000
      5       0.8934      0.00000
      6       1.3295      0.00000
      7       1.3641      0.00000
      8       1.4020      0.00000
      9       1.7496      0.00000
     10       2.2436      0.00000
     11       2.2531      0.00000
     12       2.6577      0.00000
     13       2.6700      0.00000
     14       2.7139      0.00000
     15       2.8277      0.00000
     16       2.8640      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.002  -0.005
 -4.032  -6.860   0.002   0.003  -0.010
  0.001   0.002  -0.344   0.001  -0.001
  0.002   0.003   0.001  -0.343  -0.003
 -0.005  -0.010  -0.001  -0.003  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.035  -0.079   0.230
 -0.368   0.054   0.005   0.012  -0.034
 -0.035   0.005   0.000   0.001  -0.003
 -0.079   0.012   0.001   0.002  -0.007
  0.230  -0.034  -0.003  -0.007   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1355: 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      0.0840
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0993: real time      0.0993
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.33448    -2.40313    -1.07832    -2.14613     0.73672    -4.78896
  Hartree     9.75979     7.48231     7.70194    -0.34833     0.11959    -0.77728
  E(xc)      -5.40607    -5.60560    -5.58636    -0.03143     0.01079    -0.07014
  Local     -26.10617   -14.11004   -15.26692     1.86139    -0.63898     4.15356
  n-local    -5.11446    -4.62245    -4.66991     0.07752    -0.02657     0.17295
  augment     0.20834     0.23179     0.22948     0.00369    -0.00126     0.00823
  Kinetic    12.68715    18.93258    18.33028     0.98381    -0.33767     2.19535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.62719    -0.08480    -0.33007     0.40052    -0.13739     0.89372
  in kB      -4.20923    -0.13587    -0.52883     0.64171    -0.22012     1.43189
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -1.52 kB
  Total+kin.    -4.181      -0.135      -0.249       0.638      -0.233       1.521

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.565E+01   -.166E+02 0.255E+01 0.569E+01   0.321E+01 -.494E+00 -.110E+01   -.154E-06 0.368E-07 0.316E-06
   -.165E+02 0.253E+01 0.565E+01   0.166E+02 -.255E+01 -.569E+01   -.321E+01 0.494E+00 0.110E+01   0.154E-06 -.369E-07 -.316E-06
 -----------------------------------------------------------------------------------------------
   -.347E-11 0.176E-10 -.974E-11   0.000E+00 0.000E+00 0.000E+00   -.116E-10 0.247E-11 -.290E-11   0.273E-11 -.236E-10 0.122E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.57881      5.06479      5.14457         3.096201     -0.476290     -1.062645
      5.42119      4.93521      4.85543        -3.096201      0.476290      1.062645
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48437891 eV

  energy  without entropy=       -6.48437891  energy(sigma->0) =       -6.48437891
 d Force = 0.3305618E-05[-0.171E-02, 0.171E-02]  d Energy = 0.3301734E-05 0.388E-08
 d Force = 0.2240338E-04[ 0.918E-02,-0.913E-02]  d Ewald  = 0.2242681E-04-0.234E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484379  see above
  kinetic energy EKIN   =         0.102353
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1187.74 K)
  nose potential ES     =        -0.112247
  nose kinetic   EPS    =         0.011192
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483081 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.199 BETA=-1.237
    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      2.4598: real time      2.4629


--------------------------------------- Ionic step      143  -------------------------------------------




--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    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      0.1022: real time      0.1022
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3454

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1206542E-05  (-0.3319743E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.24492E-04    rms(broyden)= 0.21372E-04
  rms(prec ) = 0.37532E-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  =         7.85300261
  -Hartree energ DENC   =       -24.94405403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597439
  PAW double counting   =        15.51346787      -15.54929615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716104
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437992 eV

  energy without entropy =       -6.48437992  energy(sigma->0) =       -6.48437992


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5806817E-06  (-0.5391172E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85300261
  -Hartree energ DENC   =       -24.94404343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597231
  PAW double counting   =        15.51344884      -15.54927700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717026
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438050 eV

  energy without entropy =       -6.48438050  energy(sigma->0) =       -6.48438050


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4164     alpha+bet : -0.0552

 val. band max:       -9.6585851311   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067099262   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4518752049
 Fermi energy:        -9.5845968983

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2067      0.00000
      3      -0.1827      0.00000
      4       0.8884      0.00000
      5       0.8947      0.00000
      6       1.3271      0.00000
      7       1.3531      0.00000
      8       1.3871      0.00000
      9       1.7497      0.00000
     10       2.2093      0.00000
     11       2.2413      0.00000
     12       2.6557      0.00000
     13       2.6688      0.00000
     14       2.7114      0.00000
     15       2.8188      0.00000
     16       2.8465      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.002  -0.005
 -4.032  -6.860   0.002   0.004  -0.010
  0.001   0.002  -0.344   0.001  -0.001
  0.002   0.004   0.001  -0.342  -0.004
 -0.005  -0.010  -0.001  -0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.035  -0.087   0.227
 -0.368   0.054   0.005   0.013  -0.033
 -0.035   0.005   0.000   0.001  -0.003
 -0.087   0.013   0.001   0.003  -0.008
  0.227  -0.033  -0.003  -0.008   0.020


------------------------ 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      0.0131: 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      0.0963: 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      10.97489    -2.41123    -0.71066    -2.09263     0.80437    -5.22539
  Hartree     9.70018     7.48097     7.76288    -0.33965     0.13057    -0.84811
  E(xc)      -5.41129    -5.60572    -5.58103    -0.03065     0.01178    -0.07652
  Local     -25.79217   -14.10297   -15.58796     1.81499    -0.69766     4.53207
  n-local    -5.10158    -4.62215    -4.68307     0.07559    -0.02902     0.18871
  augment     0.20894     0.23181     0.22886     0.00360    -0.00138     0.00898
  Kinetic    12.85059    18.93625    18.16316     0.95929    -0.36869     2.39541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.56070    -0.08330    -0.39807     0.39053    -0.15002     0.97516
  in kB      -4.10269    -0.13346    -0.63778     0.62570    -0.24036     1.56238
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.51 kB
  Total+kin.    -4.064      -0.133      -0.330       0.620      -0.256       1.672

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.625E+01   -.164E+02 0.252E+01 0.629E+01   0.317E+01 -.488E+00 -.122E+01   -.789E-05 -.300E-06 -.571E-06
   -.163E+02 0.250E+01 0.625E+01   0.164E+02 -.252E+01 -.629E+01   -.317E+01 0.488E+00 0.122E+01   0.789E-05 0.300E-06 0.571E-06
 -----------------------------------------------------------------------------------------------
   0.218E-09 -.773E-10 0.565E-10   0.000E+00 0.000E+00 0.000E+00   0.404E-10 -.104E-10 -.160E-11   -.206E-09 0.701E-10 -.734E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58423      5.06400      5.15980         3.056382     -0.470482     -1.174514
      5.41577      4.93600      4.84020        -3.056382      0.470482      1.174514
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438050 eV

  energy  without entropy=       -6.48438050  energy(sigma->0) =       -6.48438050
 d Force = 0.4564726E-05[-0.192E-02, 0.193E-02]  d Energy = 0.1592361E-05 0.297E-05
 d Force = 0.2463818E-04[ 0.103E-01,-0.103E-01]  d Ewald  = 0.2465504E-04-0.169E-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  =        -6.484381  see above
  kinetic energy EKIN   =         0.112269
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1302.81 K)
  nose potential ES     =        -0.114652
  nose kinetic   EPS    =         0.003496
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483268 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.115 BETA=-1.150
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1286: real time      1.1304


--------------------------------------- Ionic step      144  -------------------------------------------




--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3491: real time      0.3492

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3670310E-05  (-0.4276936E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.25974E-04    rms(broyden)= 0.21008E-04
  rms(prec ) = 0.56779E-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  =         7.85297673
  -Hartree energ DENC   =       -24.94403885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597570
  PAW double counting   =        15.51244349      -15.54827151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31715558
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438359 eV

  energy without entropy =       -6.48438359  energy(sigma->0) =       -6.48438359


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1035: real time      0.1035
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3249: real time      0.3250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1016416E-05  (-0.4020243E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.16556E-04    rms(broyden)= 0.16247E-04
  rms(prec ) = 0.49331E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9974
  0.9974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297673
  -Hartree energ DENC   =       -24.94397470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596512
  PAW double counting   =        15.51237817      -15.54820598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721039
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438461 eV

  energy without entropy =       -6.48438461  energy(sigma->0) =       -6.48438461


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0498: 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      0.1044: real time      0.1044
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3316: real time      0.3317

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1234606E-05  (-0.7496723E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.98911E-05    rms(broyden)= 0.98675E-05
  rms(prec ) = 0.38412E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9603
  1.0052  2.9153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297673
  -Hartree energ DENC   =       -24.94402157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597149
  PAW double counting   =        15.51248213      -15.54831019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438584 eV

  energy without entropy =       -6.48438584  energy(sigma->0) =       -6.48438584


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3333: real time      0.3334

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2629795E-05  (-0.7493856E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.11420E-04    rms(broyden)= 0.11419E-04
  rms(prec ) = 0.17899E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0059
  1.0628  3.1015  1.8535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297673
  -Hartree energ DENC   =       -24.94411234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598381
  PAW double counting   =        15.51263730      -15.54846590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709450
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438847 eV

  energy without entropy =       -6.48438847  energy(sigma->0) =       -6.48438847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0304: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1291: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7181287E-06  (-0.2380968E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297673
  -Hartree energ DENC   =       -24.94402755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597036
  PAW double counting   =        15.51247003      -15.54829810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716709
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438919 eV

  energy without entropy =       -6.48438919  energy(sigma->0) =       -6.48438919


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4093     alpha+bet : -0.0552

 val. band max:       -9.6585835475   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059638872   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4526196603
 Fermi energy:        -9.5845439043

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2060      0.00000
      3      -0.1763      0.00000
      4       0.8903      0.00000
      5       0.8958      0.00000
      6       1.3344      0.00000
      7       1.3586      0.00000
      8       1.4002      0.00000
      9       1.7408      0.00000
     10       2.2467      0.00000
     11       2.2539      0.00000
     12       2.6530      0.00000
     13       2.6689      0.00000
     14       2.7171      0.00000
     15       2.8311      0.00000
     16       2.8552      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.002  -0.005
 -4.032  -6.860   0.002   0.004  -0.010
  0.001   0.002  -0.344   0.001  -0.001
  0.002   0.004   0.001  -0.342  -0.004
 -0.005  -0.010  -0.001  -0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.034  -0.096   0.224
 -0.368   0.054   0.005   0.014  -0.033
 -0.034   0.005   0.000   0.001  -0.003
 -0.096   0.014   0.001   0.004  -0.009
  0.224  -0.033  -0.003  -0.009   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1383: real time      0.1383
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0983: real time      0.0983
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.57122    -2.42037    -0.29787    -2.03241     0.87004    -5.64818
  Hartree     9.63325     7.47946     7.83133    -0.32988     0.14123    -0.91673
  E(xc)      -5.41716    -5.60585    -5.57503    -0.02977     0.01274    -0.08273
  Local     -25.43966   -14.09498   -15.94843     1.76276    -0.75462     4.89877
  n-local    -5.08712    -4.62182    -4.69784     0.07341    -0.03139     0.20398
  augment     0.20961     0.23182     0.22819     0.00350    -0.00150     0.00971
  Kinetic    13.03414    18.94041    17.97547     0.93168    -0.39879     2.58923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.48598    -0.08160    -0.47444     0.37929    -0.16228     1.05405
  in kB      -3.98297    -0.13074    -0.76014     0.60768    -0.26001     1.68878
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.50 kB
  Total+kin.    -3.932      -0.130      -0.440       0.600      -0.279       1.816

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.247E+01 -.686E+01   -.161E+02 0.249E+01 0.691E+01   0.312E+01 -.481E+00 -.134E+01   -.355E-05 0.436E-06 -.692E-06
   -.160E+02 0.247E+01 0.686E+01   0.161E+02 -.249E+01 -.691E+01   -.312E+01 0.481E+00 0.134E+01   0.355E-05 -.436E-06 0.692E-06
 -----------------------------------------------------------------------------------------------
   -.169E-09 0.174E-10 0.787E-10   0.000E+00 0.000E+00 0.000E+00   -.209E-10 0.126E-11 0.108E-10   0.167E-09 -.219E-10 -.771E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.59039      5.06309      5.17533         3.011092     -0.463823     -1.288674
      5.40961      4.93691      4.82467        -3.011092      0.463823      1.288674
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48438919 eV

  energy  without entropy=       -6.48438919  energy(sigma->0) =       -6.48438919
 d Force = 0.6295957E-05[-0.205E-02, 0.206E-02]  d Energy = 0.8688574E-05-0.239E-05
 d Force = 0.2585942E-04[ 0.111E-01,-0.110E-01]  d Ewald  = 0.2587841E-04-0.190E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484389  see above
  kinetic energy EKIN   =         0.116591
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1352.97 K)
  nose potential ES     =        -0.115634
  nose kinetic   EPS    =         0.000068
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483365 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.027 BETA=-1.059
    WAVPRE:  cpu time      0.0838: real time      0.0839
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      2.1339: real time      2.1362


--------------------------------------- Ionic step      145  -------------------------------------------




--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1022: real time      0.1022
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3418: real time      0.3419

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6027263E-06  (-0.6128156E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.31458E-04    rms(broyden)= 0.28617E-04
  rms(prec ) = 0.57923E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85295092
  -Hartree energ DENC   =       -24.94398299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597042
  PAW double counting   =        15.51140895      -15.54723692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31718589
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438907 eV

  energy without entropy =       -6.48438907  energy(sigma->0) =       -6.48438907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3249: real time      0.3251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1166740E-05  (-0.1776697E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.21356E-04    rms(broyden)= 0.21172E-04
  rms(prec ) = 0.49076E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5294
  2.5294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85295092
  -Hartree energ DENC   =       -24.94400234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597200
  PAW double counting   =        15.51142287      -15.54725099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716913
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439024 eV

  energy without entropy =       -6.48439024  energy(sigma->0) =       -6.48439024


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    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
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3327

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2969137E-05  (-0.5194313E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.97548E-05    rms(broyden)= 0.97326E-05
  rms(prec ) = 0.26306E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8674
  1.0538  2.6810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85295092
  -Hartree energ DENC   =       -24.94405346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597737
  PAW double counting   =        15.51151024      -15.54733871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712600
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439321 eV

  energy without entropy =       -6.48439321  energy(sigma->0) =       -6.48439321


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    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
    --------------------------------------------
      LOOP:  cpu time      0.1297: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7016981E-06  (-0.5308642E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85295092
  -Hartree energ DENC   =       -24.94405252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597658
  PAW double counting   =        15.51150891      -15.54733734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712689
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439391 eV

  energy without entropy =       -6.48439391  energy(sigma->0) =       -6.48439391


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4151     alpha+bet : -0.0552

 val. band max:       -9.6585634440   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2054532474   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4531101967
 Fermi energy:        -9.5845067721

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2055      0.00000
      3      -0.1805      0.00000
      4       0.8888      0.00000
      5       0.8950      0.00000
      6       1.3201      0.00000
      7       1.3558      0.00000
      8       1.3973      0.00000
      9       1.7299      0.00000
     10       2.2415      0.00000
     11       2.2477      0.00000
     12       2.6524      0.00000
     13       2.6685      0.00000
     14       2.7152      0.00000
     15       2.8057      0.00000
     16       2.8581      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.002  -0.005
 -4.032  -6.860   0.001   0.005  -0.010
  0.001   0.001  -0.344   0.001  -0.001
  0.002   0.005   0.001  -0.342  -0.004
 -0.005  -0.010  -0.001  -0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.034  -0.104   0.220
 -0.368   0.054   0.005   0.015  -0.032
 -0.034   0.005   0.000   0.001  -0.003
 -0.104   0.015   0.001   0.004  -0.009
  0.220  -0.032  -0.003  -0.009   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1345
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0835: real time      0.0835
    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      10.13526    -2.43029     0.14798    -1.96722     0.93128    -6.04148
  Hartree     9.56097     7.47781     7.90525    -0.31930     0.15117    -0.98057
  E(xc)      -5.42350    -5.60600    -5.56856    -0.02881     0.01364    -0.08849
  Local     -25.05896   -14.08631   -16.33776     1.70622    -0.80773     5.23989
  n-local    -5.07151    -4.62146    -4.71380     0.07105    -0.03361     0.21818
  augment     0.21034     0.23183     0.22743     0.00338    -0.00160     0.01039
  Kinetic    13.23235    18.94491    17.77275     0.90179    -0.42686     2.76953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.40530    -0.07977    -0.55695     0.36711    -0.17372     1.12745
  in kB      -3.85372    -0.12781    -0.89234     0.58818    -0.27833     1.80637
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =     -1.50 kB
  Total+kin.    -3.793      -0.126      -0.579       0.579      -0.299       1.944

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.746E+01   -.159E+02 0.245E+01 0.751E+01   0.307E+01 -.473E+00 -.145E+01   0.128E-04 -.919E-06 0.265E-05
   -.158E+02 0.243E+01 0.746E+01   0.159E+02 -.245E+01 -.751E+01   -.307E+01 0.473E+00 0.145E+01   -.128E-04 0.919E-06 -.265E-05
 -----------------------------------------------------------------------------------------------
   0.284E-09 -.441E-10 -.156E-09   0.000E+00 0.000E+00 0.000E+00   0.175E-10 -.701E-11 -.110E-10   -.206E-09 0.310E-10 0.131E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.59716      5.06209      5.19069         2.961400     -0.456489     -1.401624
      5.40284      4.93791      4.80931        -2.961400      0.456489      1.401624
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439391 eV

  energy  without entropy=       -6.48439391  energy(sigma->0) =       -6.48439391
 d Force = 0.6048386E-05[-0.207E-02, 0.208E-02]  d Energy = 0.4722173E-05 0.133E-05
 d Force = 0.2579184E-04[ 0.112E-01,-0.111E-01]  d Ewald  = 0.2581106E-04-0.192E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484394  see above
  kinetic energy EKIN   =         0.114331
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1326.74 K)
  nose potential ES     =        -0.115123
  nose kinetic   EPS    =         0.001873
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483313 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.941 BETA=-0.971
    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      1.7898: real time      1.7918


--------------------------------------- Ionic step      146  -------------------------------------------




--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0481: 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      0.1036: real time      0.1036
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3468: real time      0.3469

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4492082E-05  (-0.4889632E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.22603E-04    rms(broyden)= 0.18048E-04
  rms(prec ) = 0.27605E-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  =         7.85292648
  -Hartree energ DENC   =       -24.94405118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597743
  PAW double counting   =        15.51068644      -15.54651492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710838
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439770 eV

  energy without entropy =       -6.48439770  energy(sigma->0) =       -6.48439770


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6935887E-06  (-0.5792229E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292648
  -Hartree energ DENC   =       -24.94408430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598168
  PAW double counting   =        15.51072241      -15.54655093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708016
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439839 eV

  energy without entropy =       -6.48439839  energy(sigma->0) =       -6.48439839


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4144     alpha+bet : -0.0552

 val. band max:       -9.6585400809   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068425600   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4516975208
 Fermi energy:        -9.5845354217

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2068      0.00000
      3      -0.1799      0.00000
      4       0.8897      0.00000
      5       0.8964      0.00000
      6       1.3330      0.00000
      7       1.3550      0.00000
      8       1.3863      0.00000
      9       1.7515      0.00000
     10       2.2068      0.00000
     11       2.2450      0.00000
     12       2.6565      0.00000
     13       2.6700      0.00000
     14       2.7121      0.00000
     15       2.8257      0.00000
     16       2.8493      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.002  -0.005
 -4.032  -6.860   0.001   0.005  -0.009
  0.001   0.001  -0.344   0.001  -0.001
  0.002   0.005   0.001  -0.342  -0.004
 -0.005  -0.009  -0.001  -0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.033  -0.112   0.216
 -0.368   0.054   0.005   0.016  -0.032
 -0.033   0.005   0.000   0.001  -0.003
 -0.112   0.016   0.001   0.005  -0.010
  0.216  -0.032  -0.003  -0.010   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0964: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.68275    -2.44063     0.61081    -1.89941     0.98612    -6.39279
  Hartree     9.48597     7.47610     7.98196    -0.30829     0.16007    -1.03759
  E(xc)      -5.43007    -5.60616    -5.56185    -0.02782     0.01444    -0.09363
  Local     -24.66383   -14.07728   -16.74188     1.64741    -0.85531     5.54458
  n-local    -5.05530    -4.62109    -4.73036     0.06860    -0.03559     0.23086
  augment     0.21112     0.23186     0.22661     0.00327    -0.00170     0.01100
  Kinetic    13.43801    18.94960    17.56239     0.87070    -0.45201     2.93057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.32161    -0.07785    -0.64258     0.35445    -0.18397     1.19301
  in kB      -3.71964    -0.12474    -1.02952     0.56790    -0.29475     1.91141
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.51 kB
  Total+kin.    -3.652      -0.123      -0.741       0.558      -0.315       2.051

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.239E+01 -.803E+01   -.156E+02 0.240E+01 0.809E+01   0.302E+01 -.465E+00 -.157E+01   0.438E-05 -.129E-05 -.308E-05
   -.155E+02 0.239E+01 0.803E+01   0.156E+02 -.240E+01 -.809E+01   -.302E+01 0.465E+00 0.157E+01   -.438E-05 0.129E-05 0.308E-05
 -----------------------------------------------------------------------------------------------
   -.191E-09 0.193E-09 0.954E-10   0.000E+00 0.000E+00 0.000E+00   -.176E-10 0.381E-10 -.794E-11   0.120E-09 -.230E-09 -.105E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60430      5.06103      5.20542         2.908921     -0.448711     -1.509954
      5.39570      4.93897      4.79458        -2.908921      0.448711      1.509954
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439839 eV

  energy  without entropy=       -6.48439839  energy(sigma->0) =       -6.48439839
 d Force = 0.5199171E-05[-0.197E-02, 0.198E-02]  d Energy = 0.4483973E-05 0.715E-06
 d Force = 0.2442546E-04[ 0.106E-01,-0.106E-01]  d Ewald  = 0.2444291E-04-0.174E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1363: real time      0.1363


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484398  see above
  kinetic energy EKIN   =         0.106011
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1230.20 K)
  nose potential ES     =        -0.113155
  nose kinetic   EPS    =         0.008399
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483144 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.863 BETA=-0.892
    WAVPRE:  cpu time      0.0830: real time      0.0831
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1334: real time      1.1352


--------------------------------------- Ionic step      147  -------------------------------------------




--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1039
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3472

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3687239E-05  (-0.5260177E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.39630E-04    rms(broyden)= 0.37302E-04
  rms(prec ) = 0.53504E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290444
  -Hartree energ DENC   =       -24.94411405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598685
  PAW double counting   =        15.51018161      -15.54601033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703634
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440139 eV

  energy without entropy =       -6.48440139  energy(sigma->0) =       -6.48440139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0483: 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      0.1245: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7140776E-06  (-0.7953025E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290444
  -Hartree energ DENC   =       -24.94402342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597300
  PAW double counting   =        15.51006122      -15.54588956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711421
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440210 eV

  energy without entropy =       -6.48440210  energy(sigma->0) =       -6.48440210


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4166     alpha+bet : -0.0552

 val. band max:       -9.6585571028   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2070774121   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4514796907
 Fermi energy:        -9.5845592905

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2071      0.00000
      3      -0.1824      0.00000
      4       0.8885      0.00000
      5       0.8968      0.00000
      6       1.3299      0.00000
      7       1.3507      0.00000
      8       1.3863      0.00000
      9       1.7506      0.00000
     10       2.2029      0.00000
     11       2.2416      0.00000
     12       2.6549      0.00000
     13       2.6692      0.00000
     14       2.7117      0.00000
     15       2.8199      0.00000
     16       2.8481      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.003  -0.005
 -4.032  -6.860   0.001   0.005  -0.009
  0.001   0.001  -0.344   0.001  -0.001
  0.003   0.005   0.001  -0.341  -0.005
 -0.005  -0.009  -0.001  -0.005  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.033  -0.120   0.212
 -0.368   0.054   0.005   0.017  -0.031
 -0.033   0.005   0.000   0.002  -0.003
 -0.120   0.017   0.002   0.006  -0.010
  0.212  -0.031  -0.003  -0.010   0.018


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1401: real time      0.1401
    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      0.0118: real time      0.0118
    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       9.23051    -2.45100     1.07339    -1.83152     1.03345    -6.69496
  Hartree     9.41100     7.47438     8.05864    -0.29728     0.16775    -1.08662
  E(xc)      -5.43662    -5.60630    -5.55513    -0.02683     0.01513    -0.09805
  Local     -24.26893   -14.06823   -17.14580     1.58853    -0.89635     5.80665
  n-local    -5.03910    -4.62072    -4.74692     0.06614    -0.03731     0.24177
  augment     0.21192     0.23188     0.22581     0.00315    -0.00178     0.01152
  Kinetic    13.64357    18.95430    17.35211     0.83958    -0.47370     3.06907
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.23791    -0.07595    -0.72815     0.34178    -0.19280     1.24937
  in kB      -3.58553    -0.12168    -1.16663     0.54759    -0.30890     2.00171
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -1.52 kB
  Total+kin.    -3.515      -0.120      -0.916       0.537      -0.329       2.134

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.235E+01 -.857E+01   -.153E+02 0.236E+01 0.863E+01   0.296E+01 -.457E+00 -.167E+01   -.101E-04 0.327E-07 -.942E-06
   -.152E+02 0.235E+01 0.857E+01   0.153E+02 -.236E+01 -.863E+01   -.296E+01 0.457E+00 0.167E+01   0.101E-04 -.331E-07 0.942E-06
 -----------------------------------------------------------------------------------------------
   0.346E-09 0.133E-09 -.226E-09   0.000E+00 0.000E+00 0.000E+00   -.540E-11 0.207E-10 -.625E-10   -.480E-09 -.382E-09 -.843E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61157      5.05995      5.21916         2.855461     -0.440769     -1.610886
      5.38843      4.94005      4.78084        -2.855461      0.440769      1.610886
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440210 eV

  energy  without entropy=       -6.48440210  energy(sigma->0) =       -6.48440210
 d Force = 0.5397556E-05[-0.178E-02, 0.179E-02]  d Energy = 0.3707728E-05 0.169E-05
 d Force = 0.2202465E-04[ 0.958E-02,-0.954E-02]  d Ewald  = 0.2203894E-04-0.143E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484402  see above
  kinetic energy EKIN   =         0.093423
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1084.12 K)
  nose potential ES     =        -0.109868
  nose kinetic   EPS    =         0.017909
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482938 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.797 BETA=-0.827
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.1415: real time      1.1436


--------------------------------------- Ionic step      148  -------------------------------------------




--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0700
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0306: real time      0.0307
       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      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3520: real time      0.3521

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5249111E-05  (-0.4649847E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.23794E-04    rms(broyden)= 0.21193E-04
  rms(prec ) = 0.41538E-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  =         7.85288541
  -Hartree energ DENC   =       -24.94394498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596274
  PAW double counting   =        15.50990783      -15.54573594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716812
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440664 eV

  energy without entropy =       -6.48440664  energy(sigma->0) =       -6.48440664


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4540046E-06  (-0.3611099E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85288541
  -Hartree energ DENC   =       -24.94396735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596582
  PAW double counting   =        15.50994731      -15.54577558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714913
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440709 eV

  energy without entropy =       -6.48440709  energy(sigma->0) =       -6.48440709


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4160     alpha+bet : -0.0552

 val. band max:       -9.6585745666   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2065661610   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520084057
 Fermi energy:        -9.5845738770

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2066      0.00000
      3      -0.1826      0.00000
      4       0.8880      0.00000
      5       0.8971      0.00000
      6       1.3289      0.00000
      7       1.3489      0.00000
      8       1.3919      0.00000
      9       1.7400      0.00000
     10       2.2228      0.00000
     11       2.2427      0.00000
     12       2.6513      0.00000
     13       2.6681      0.00000
     14       2.7140      0.00000
     15       2.8163      0.00000
     16       2.8486      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.003  -0.005
 -4.032  -6.860   0.001   0.006  -0.009
  0.001   0.001  -0.344   0.001  -0.001
  0.003   0.006   0.001  -0.341  -0.005
 -0.005  -0.009  -0.001  -0.005  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.032  -0.127   0.208
 -0.368   0.054   0.005   0.018  -0.030
 -0.032   0.005   0.000   0.002  -0.003
 -0.127   0.018   0.002   0.006  -0.010
  0.208  -0.030  -0.003  -0.010   0.017


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1343
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0115: real time      0.0116
    MIXING:  cpu time      0.0964: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.79347    -2.46105     1.52046    -1.76582     1.07299    -6.94649
  Hartree     9.33855     7.47272     8.13277    -0.28661     0.17417    -1.12745
  E(xc)      -5.44296    -5.60644    -5.54862    -0.02586     0.01571    -0.10174
  Local     -23.88730   -14.05945   -17.53621     1.53155    -0.93065     6.02482
  n-local    -5.02346    -4.62036    -4.76293     0.06377    -0.03874     0.25086
  augment     0.21269     0.23189     0.22506     0.00304    -0.00185     0.01194
  Kinetic    13.84229    18.95890    17.14888     0.80946    -0.49182     3.18438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.15698    -0.07404    -0.81085     0.32951    -0.20019     1.29631
  in kB      -3.45586    -0.11863    -1.29912     0.52794    -0.32074     2.07692
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -1.53 kB
  Total+kin.    -3.388      -0.117      -1.091       0.518      -0.338       2.196

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.230E+01 -.906E+01   -.150E+02 0.232E+01 0.912E+01   0.291E+01 -.449E+00 -.177E+01   -.232E-04 0.201E-05 0.209E-05
   -.149E+02 0.230E+01 0.906E+01   0.150E+02 -.232E+01 -.912E+01   -.291E+01 0.449E+00 0.177E+01   0.232E-04 -.201E-05 -.209E-05
 -----------------------------------------------------------------------------------------------
   -.244E-09 0.124E-09 0.202E-09   0.000E+00 0.000E+00 0.000E+00   0.125E-10 0.346E-10 0.585E-10   0.226E-09 -.102E-09 -.137E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61873      5.05889      5.23166         2.802816     -0.432949     -1.702813
      5.38127      4.94111      4.76834        -2.802816      0.432949      1.702813
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440709 eV

  energy  without entropy=       -6.48440709  energy(sigma->0) =       -6.48440709
 d Force = 0.5319332E-05[-0.153E-02, 0.154E-02]  d Energy = 0.4989038E-05 0.330E-06
 d Force = 0.1901759E-04[ 0.824E-02,-0.820E-02]  d Ewald  = 0.1902830E-04-0.107E-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  =        -6.484407  see above
  kinetic energy EKIN   =         0.078858
  kin. lattice  EKIN_LAT=         0.000000  (temperature  915.10 K)
  nose potential ES     =        -0.105466
  nose kinetic   EPS    =         0.028240
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482775 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.744 BETA=-0.775
    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      1.1370: real time      1.1389


--------------------------------------- Ionic step      149  -------------------------------------------




--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3441

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5368064E-05  (-0.4343861E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355574 magnetization 

 Broyden mixing:
  rms(total) = 0.19949E-04    rms(broyden)= 0.18193E-04
  rms(prec ) = 0.23960E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286956
  -Hartree energ DENC   =       -24.94416502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599866
  PAW double counting   =        15.51059761      -15.54642720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31697205
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441201 eV

  energy without entropy =       -6.48441201  energy(sigma->0) =       -6.48441201


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    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) :-0.4136784E-06  (-0.3531124E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286956
  -Hartree energ DENC   =       -24.94414632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599483
  PAW double counting   =        15.51051743      -15.54634681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31698754
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441242 eV

  energy without entropy =       -6.48441242  energy(sigma->0) =       -6.48441242


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4135     alpha+bet : -0.0552

 val. band max:       -9.6584937683   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062324512   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522613171
 Fermi energy:        -9.5844963795

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2062      0.00000
      3      -0.1796      0.00000
      4       0.8894      0.00000
      5       0.8977      0.00000
      6       1.3336      0.00000
      7       1.3515      0.00000
      8       1.3950      0.00000
      9       1.7257      0.00000
     10       2.2450      0.00000
     11       2.2517      0.00000
     12       2.6468      0.00000
     13       2.6651      0.00000
     14       2.7198      0.00000
     15       2.8264      0.00000
     16       2.8481      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.003  -0.004
 -4.032  -6.860   0.001   0.006  -0.009
  0.001   0.001  -0.344   0.001  -0.001
  0.003   0.006   0.001  -0.341  -0.005
 -0.004  -0.009  -0.001  -0.005  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.032  -0.133   0.205
 -0.368   0.054   0.005   0.019  -0.030
 -0.032   0.005   0.000   0.002  -0.003
 -0.133   0.019   0.002   0.007  -0.011
  0.205  -0.030  -0.003  -0.011   0.017


------------------------ 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      0.0130: real time      0.0130
    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       8.38275    -2.47052     1.94063    -1.70399     1.10518    -7.15041
  Hartree     9.27042     7.47114     8.20242    -0.27658     0.17939    -1.16055
  E(xc)      -5.44897    -5.60661    -5.54254    -0.02496     0.01619    -0.10474
  Local     -23.52859   -14.05117   -17.90312     1.47792    -0.95857     6.20168
  n-local    -5.00873    -4.62001    -4.77796     0.06153    -0.03990     0.25822
  augment     0.21342     0.23192     0.22439     0.00293    -0.00190     0.01230
  Kinetic    14.02903    18.96315    16.95775     0.78110    -0.50658     3.27787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.08093    -0.07236    -0.88868     0.31796    -0.20621     1.33436
  in kB      -3.33402    -0.11594    -1.42383     0.50943    -0.33038     2.13789
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -1.55 kB
  Total+kin.    -3.272      -0.115      -1.258       0.500      -0.346       2.240

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.226E+01 -.950E+01   -.147E+02 0.228E+01 0.956E+01   0.285E+01 -.441E+00 -.185E+01   0.292E-04 -.454E-05 -.238E-04
   -.146E+02 0.226E+01 0.950E+01   0.147E+02 -.228E+01 -.956E+01   -.285E+01 0.441E+00 0.185E+01   -.292E-04 0.454E-05 0.238E-04
 -----------------------------------------------------------------------------------------------
   0.419E-09 -.263E-09 -.440E-09   0.000E+00 0.000E+00 0.000E+00   -.954E-11 -.583E-10 -.661E-10   -.346E-09 0.222E-09 0.236E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62558      5.05787      5.24283         2.752380     -0.425431     -1.784915
      5.37442      4.94213      4.75717        -2.752380      0.425431      1.784915
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441242 eV

  energy  without entropy=       -6.48441242  energy(sigma->0) =       -6.48441242
 d Force = 0.3814692E-05[-0.127E-02, 0.127E-02]  d Energy = 0.5327737E-05-0.151E-05
 d Force = 0.1584110E-04[ 0.682E-02,-0.678E-02]  d Ewald  = 0.1584856E-04-0.746E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484412  see above
  kinetic energy EKIN   =         0.064338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  746.60 K)
  nose potential ES     =        -0.100189
  nose kinetic   EPS    =         0.037574
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482690 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.705 BETA=-0.736
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1307: real time      1.1325


--------------------------------------- Ionic step      150  -------------------------------------------




--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0693
    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      0.1025: real time      0.1025
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1526325E-05  (-0.3735510E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.17783E-04    rms(broyden)= 0.16770E-04
  rms(prec ) = 0.27995E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285673
  -Hartree energ DENC   =       -24.94405551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598300
  PAW double counting   =        15.51087439      -15.54670323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705533
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441353 eV

  energy without entropy =       -6.48441353  energy(sigma->0) =       -6.48441353


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4259116E-06  (-0.2038107E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285673
  -Hartree energ DENC   =       -24.94402538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597766
  PAW double counting   =        15.51084497      -15.54667368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708068
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441396 eV

  energy without entropy =       -6.48441396  energy(sigma->0) =       -6.48441396


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4166     alpha+bet : -0.0552

 val. band max:       -9.6585403379   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061150101   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524253278
 Fermi energy:        -9.5845300766

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2061      0.00000
      3      -0.1819      0.00000
      4       0.8886      0.00000
      5       0.8982      0.00000
      6       1.3286      0.00000
      7       1.3480      0.00000
      8       1.3939      0.00000
      9       1.7180      0.00000
     10       2.2421      0.00000
     11       2.2490      0.00000
     12       2.6448      0.00000
     13       2.6642      0.00000
     14       2.7203      0.00000
     15       2.8124      0.00000
     16       2.8502      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.003  -0.004
 -4.032  -6.860   0.001   0.006  -0.009
  0.001   0.001  -0.344   0.001  -0.001
  0.003   0.006   0.001  -0.340  -0.005
 -0.004  -0.009  -0.001  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.031  -0.138   0.201
 -0.368   0.054   0.005   0.020  -0.029
 -0.031   0.005   0.000   0.002  -0.002
 -0.138   0.020   0.002   0.008  -0.011
  0.201  -0.029  -0.002  -0.011   0.016


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1366: real time      0.1367
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0854: real time      0.0854
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0970: 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       8.00509    -2.47925     2.32701    -1.64707     1.13088    -7.31248
  Hartree     9.20783     7.46970     8.26649    -0.26734     0.18356    -1.18686
  E(xc)      -5.45443    -5.60672    -5.53692    -0.02412     0.01656    -0.10710
  Local     -23.19883   -14.04356   -18.24052     1.42856    -0.98086     6.34225
  n-local    -4.99521    -4.61971    -4.79181     0.05948    -0.04084     0.26407
  augment     0.21405     0.23193     0.22374     0.00284    -0.00194     0.01257
  Kinetic    14.20075    18.96715    16.78213     0.75501    -0.51836     3.35216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.01101    -0.07070    -0.96013     0.30735    -0.21100     1.36461
  in kB      -3.22199    -0.11327    -1.53830     0.49242    -0.33806     2.18635
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.56 kB
  Total+kin.    -3.167      -0.112      -1.410       0.484      -0.351       2.270

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E+02 -.223E+01 -.988E+01   -.145E+02 0.224E+01 0.995E+01   0.281E+01 -.434E+00 -.193E+01   0.837E-05 -.254E-06 -.664E-06
   -.144E+02 0.223E+01 0.988E+01   0.145E+02 -.224E+01 -.995E+01   -.281E+01 0.434E+00 0.193E+01   -.837E-05 0.254E-06 0.663E-06
 -----------------------------------------------------------------------------------------------
   -.375E-09 -.215E-10 0.385E-09   0.000E+00 0.000E+00 0.000E+00   -.315E-10 -.223E-10 0.404E-10   0.298E-09 0.477E-10 -.304E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63200      5.05691      5.25266         2.705248     -0.418391     -1.857214
      5.36800      4.94309      4.74734        -2.705248      0.418391      1.857214
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441396 eV

  energy  without entropy=       -6.48441396  energy(sigma->0) =       -6.48441396
 d Force = 0.2559836E-05[-0.102E-02, 0.102E-02]  d Energy = 0.1538558E-05 0.102E-05
 d Force = 0.1282894E-04[ 0.548E-02,-0.545E-02]  d Ewald  = 0.1283386E-04-0.492E-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  =        -6.484414  see above
  kinetic energy EKIN   =         0.051202
  kin. lattice  EKIN_LAT=         0.000000  (temperature  594.17 K)
  nose potential ES     =        -0.094276
  nose kinetic   EPS    =         0.044814
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482673 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.678 BETA=-0.710
    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      1.1335: real time      1.1355


--------------------------------------- Ionic step      151  -------------------------------------------




--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1059
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3491: real time      0.3492

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7471634E-06  (-0.2776467E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.19041E-04    rms(broyden)= 0.18519E-04
  rms(prec ) = 0.35481E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284655
  -Hartree energ DENC   =       -24.94390686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595946
  PAW double counting   =        15.51143085      -15.54725906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717166
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441428 eV

  energy without entropy =       -6.48441428  energy(sigma->0) =       -6.48441428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1282: real time      0.1283

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4663919E-06  (-0.6948053E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284655
  -Hartree energ DENC   =       -24.94396536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596813
  PAW double counting   =        15.51151147      -15.54733998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712199
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441475 eV

  energy without entropy =       -6.48441475  energy(sigma->0) =       -6.48441475


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4176     alpha+bet : -0.0552

 val. band max:       -9.6585609937   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064991548   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520618389
 Fermi energy:        -9.5845514588

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2065      0.00000
      3      -0.1829      0.00000
      4       0.8880      0.00000
      5       0.8989      0.00000
      6       1.3244      0.00000
      7       1.3490      0.00000
      8       1.3907      0.00000
      9       1.7308      0.00000
     10       2.2300      0.00000
     11       2.2392      0.00000
     12       2.6491      0.00000
     13       2.6677      0.00000
     14       2.7170      0.00000
     15       2.8078      0.00000
     16       2.8501      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.003  -0.004
 -4.032  -6.860   0.001   0.006  -0.009
  0.001   0.001  -0.344   0.001  -0.001
  0.003   0.006   0.001  -0.340  -0.005
 -0.004  -0.009  -0.001  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.031  -0.143   0.198
 -0.368   0.054   0.004   0.021  -0.029
 -0.031   0.004   0.000   0.002  -0.002
 -0.143   0.021   0.002   0.008  -0.011
  0.198  -0.029  -0.002  -0.011   0.016


------------------------ 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      0.0131: 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      0.0974: 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       7.66332    -2.48716     2.67668    -1.59551     1.15113    -7.43952
  Hartree     9.15118     7.46840     8.32447    -0.25897     0.18685    -1.20748
  E(xc)      -5.45938    -5.60682    -5.53183    -0.02337     0.01686    -0.10896
  Local     -22.90040   -14.03665   -18.54587     1.38384    -0.99843     6.45244
  n-local    -4.98297    -4.61943    -4.80433     0.05762    -0.04157     0.26866
  augment     0.21461     0.23193     0.22311     0.00275    -0.00197     0.01279
  Kinetic    14.35613    18.97078    16.62319     0.73138    -0.52765     3.41041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.94778    -0.06920    -1.02484     0.29773    -0.21478     1.38832
  in kB      -3.12069    -0.11088    -1.64197     0.47701    -0.34412     2.22434
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -1.58 kB
  Total+kin.    -3.074      -0.110      -1.544       0.470      -0.354       2.292

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.142E+02 -.219E+01 -.102E+02   -.143E+02 0.221E+01 0.103E+02   0.276E+01 -.427E+00 -.199E+01   -.242E-05 0.165E-05 0.178E-04
   -.142E+02 0.219E+01 0.102E+02   0.143E+02 -.221E+01 -.103E+02   -.276E+01 0.427E+00 0.199E+01   0.242E-05 -.165E-05 -.178E-04
 -----------------------------------------------------------------------------------------------
   -.959E-10 0.135E-09 -.870E-10   0.000E+00 0.000E+00 0.000E+00   -.570E-10 0.419E-10 0.261E-11   0.213E-09 -.131E-09 0.678E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63790      5.05602      5.26124         2.661863     -0.411890     -1.920327
      5.36210      4.94398      4.73876        -2.661863      0.411890      1.920327
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441475 eV

  energy  without entropy=       -6.48441475  energy(sigma->0) =       -6.48441475
 d Force = 0.1720014E-05[-0.802E-03, 0.805E-03]  d Energy = 0.7876438E-06 0.932E-06
 d Force = 0.1017503E-04[ 0.431E-02,-0.429E-02]  d Ewald  = 0.1017815E-04-0.312E-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  =        -6.484415  see above
  kinetic energy EKIN   =         0.040081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  465.12 K)
  nose potential ES     =        -0.087942
  nose kinetic   EPS    =         0.049573
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482703 eV

  maximum distance moved by ions :      0.92E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.662 BETA=-0.692
    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      1.1410: real time      1.1428


--------------------------------------- Ionic step      152  -------------------------------------------




--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0966: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3423: real time      0.3424

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1879042E-05  (-0.1979956E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.12192E-04    rms(broyden)= 0.11793E-04
  rms(prec ) = 0.19323E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283860
  -Hartree energ DENC   =       -24.94411885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599118
  PAW double counting   =        15.51240083      -15.54823036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31698399
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441616 eV

  energy without entropy =       -6.48441616  energy(sigma->0) =       -6.48441616


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   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) :-0.2782708E-06  (-0.1774900E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283860
  -Hartree energ DENC   =       -24.94406056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598208
  PAW double counting   =        15.51233369      -15.54816282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703386
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441644 eV

  energy without entropy =       -6.48441644  energy(sigma->0) =       -6.48441644


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4138     alpha+bet : -0.0552

 val. band max:       -9.6585169297   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2065961462   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519207834
 Fermi energy:        -9.5844622713

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2066      0.00000
      3      -0.1792      0.00000
      4       0.8894      0.00000
      5       0.8982      0.00000
      6       1.3312      0.00000
      7       1.3547      0.00000
      8       1.3903      0.00000
      9       1.7450      0.00000
     10       2.2211      0.00000
     11       2.2439      0.00000
     12       2.6538      0.00000
     13       2.6696      0.00000
     14       2.7147      0.00000
     15       2.8175      0.00000
     16       2.8578      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.003  -0.004
 -4.032  -6.860   0.001   0.006  -0.009
  0.001   0.001  -0.344   0.001  -0.001
  0.003   0.006   0.001  -0.340  -0.005
 -0.004  -0.009  -0.001  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.030  -0.147   0.195
 -0.368   0.054   0.004   0.021  -0.028
 -0.030   0.004   0.000   0.002  -0.002
 -0.147   0.021   0.002   0.009  -0.011
  0.195  -0.028  -0.002  -0.011   0.015


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0846: real time      0.0846
    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       7.35734    -2.49425     2.98975    -1.54932     1.16696    -7.53824
  Hartree     9.10043     7.46721     8.37635    -0.25147     0.18942    -1.22350
  E(xc)      -5.46385    -5.60694    -5.52729    -0.02269     0.01709    -0.11042
  Local     -22.63318   -14.03045   -18.81923     1.34377    -1.01216     6.53805
  n-local    -4.97200    -4.61916    -4.81554     0.05595    -0.04214     0.27222
  augment     0.21511     0.23194     0.22255     0.00266    -0.00201     0.01296
  Kinetic    14.49520    18.97395    16.48082     0.71020    -0.53491     3.45567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.89119    -0.06796    -1.08284     0.28909    -0.21774     1.40674
  in kB      -3.03003    -0.10889    -1.73491     0.46317    -0.34886     2.25385
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.59 kB
  Total+kin.    -2.992      -0.108      -1.661       0.457      -0.357       2.307

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.140E+02 -.216E+01 -.105E+02   -.140E+02 0.218E+01 0.106E+02   0.272E+01 -.421E+00 -.205E+01   0.134E-04 -.162E-05 -.463E-05
   -.140E+02 0.216E+01 0.105E+02   0.140E+02 -.218E+01 -.106E+02   -.272E+01 0.421E+00 0.205E+01   -.134E-04 0.162E-05 0.463E-05
 -----------------------------------------------------------------------------------------------
   -.225E-09 -.213E-10 0.375E-09   0.000E+00 0.000E+00 0.000E+00   0.273E-10 -.237E-10 0.608E-10   0.145E-09 0.177E-10 -.311E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64327      5.05522      5.26869         2.622359     -0.405948     -1.975108
      5.35673      4.94478      4.73131        -2.622359      0.405948      1.975108
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441644 eV

  energy  without entropy=       -6.48441644  energy(sigma->0) =       -6.48441644
 d Force = 0.6618155E-06[-0.624E-03, 0.625E-03]  d Energy = 0.1690921E-05-0.103E-05
 d Force = 0.7952404E-05[ 0.335E-02,-0.334E-02]  d Ewald  = 0.7954334E-05-0.193E-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  =        -6.484416  see above
  kinetic energy EKIN   =         0.031082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.69 K)
  nose potential ES     =        -0.081372
  nose kinetic   EPS    =         0.051952
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482755 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.653 BETA=-0.683
    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      1.1314: real time      1.1332


--------------------------------------- Ionic step      153  -------------------------------------------




--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    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      0.1020: real time      0.1020
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3455

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6097818E-06  (-0.1438873E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.69144E-05    rms(broyden)= 0.66049E-05
  rms(prec ) = 0.12067E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283244
  -Hartree energ DENC   =       -24.94398721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597049
  PAW double counting   =        15.51297634      -15.54880486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709039
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441677 eV

  energy without entropy =       -6.48441677  energy(sigma->0) =       -6.48441677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: 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
    --------------------------------------------
      LOOP:  cpu time      0.1290: real time      0.1291

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1387979E-06  (-0.9018351E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283244
  -Hartree energ DENC   =       -24.94400822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597356
  PAW double counting   =        15.51300480      -15.54883348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707243
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441691 eV

  energy without entropy =       -6.48441691  energy(sigma->0) =       -6.48441691


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4090     alpha+bet : -0.0552

 val. band max:       -9.6585362152   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064610475   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520751677
 Fermi energy:        -9.5844731104

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1754      0.00000
      4       0.8905      0.00000
      5       0.8976      0.00000
      6       1.3407      0.00000
      7       1.3581      0.00000
      8       1.3938      0.00000
      9       1.7571      0.00000
     10       2.2194      0.00000
     11       2.2515      0.00000
     12       2.6569      0.00000
     13       2.6716      0.00000
     14       2.7135      0.00000
     15       2.8340      0.00000
     16       2.8592      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.003  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.003   0.007   0.001  -0.340  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.030  -0.150   0.192
 -0.368   0.054   0.004   0.022  -0.028
 -0.030   0.004   0.000   0.002  -0.002
 -0.150   0.022   0.002   0.009  -0.011
  0.192  -0.028  -0.002  -0.011   0.015


------------------------ 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      0.0849: real time      0.0850
    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       7.08519    -2.50057     3.26821    -1.50820     1.17929    -7.61459
  Hartree     9.05533     7.46617     8.42252    -0.24480     0.19142    -1.23589
  E(xc)      -5.46779    -5.60702    -5.52324    -0.02209     0.01727    -0.11153
  Local     -22.39555   -14.02493   -19.06239     1.30811    -1.02285     6.60427
  n-local    -4.96226    -4.61894    -4.82551     0.05446    -0.04259     0.27498
  augment     0.21557     0.23196     0.22207     0.00258    -0.00203     0.01309
  Kinetic    14.61892    18.97684    16.35426     0.69135    -0.54056     3.49066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.84083    -0.06675    -1.13434     0.28141    -0.22005     1.42100
  in kB      -2.94934    -0.10694    -1.81742     0.45087    -0.35256     2.27669
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.60 kB
  Total+kin.    -2.918      -0.106      -1.762       0.446      -0.359       2.318

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.138E+02 -.213E+01 -.108E+02   -.139E+02 0.215E+01 0.108E+02   0.268E+01 -.415E+00 -.210E+01   -.629E-05 0.560E-06 -.580E-06
   -.138E+02 0.213E+01 0.108E+02   0.139E+02 -.215E+01 -.108E+02   -.268E+01 0.415E+00 0.210E+01   0.629E-05 -.560E-06 0.580E-06
 -----------------------------------------------------------------------------------------------
   0.829E-10 -.926E-11 0.482E-10   0.000E+00 0.000E+00 0.000E+00   -.198E-10 0.167E-10 0.123E-11   -.110E-09 0.151E-10 -.191E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64811      5.05449      5.27514         2.586773     -0.400587     -2.022578
      5.35189      4.94551      4.72486        -2.586773      0.400587      2.022578
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441691 eV

  energy  without entropy=       -6.48441691  energy(sigma->0) =       -6.48441691
 d Force = 0.7402833E-07[-0.483E-03, 0.483E-03]  d Energy = 0.4703089E-06-0.396E-06
 d Force = 0.6154439E-05[ 0.259E-02,-0.258E-02]  d Ewald  = 0.6155619E-05-0.118E-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  =        -6.484417  see above
  kinetic energy EKIN   =         0.024016
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.70 K)
  nose potential ES     =        -0.074714
  nose kinetic   EPS    =         0.052303
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482811 eV

  maximum distance moved by ions :      0.71E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.651 BETA=-0.679
    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      1.1373: real time      1.1392


--------------------------------------- Ionic step      154  -------------------------------------------




--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    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      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3478: real time      0.3479

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1012117E-05  (-0.1217684E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.68870E-05    rms(broyden)= 0.67314E-05
  rms(prec ) = 0.23471E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282770
  -Hartree energ DENC   =       -24.94401524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597572
  PAW double counting   =        15.51364660      -15.54947546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706149
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441576 eV

  energy without entropy =       -6.48441576  energy(sigma->0) =       -6.48441576


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0266
       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) :-0.2882054E-06  (-0.2371905E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282770
  -Hartree energ DENC   =       -24.94401727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597587
  PAW double counting   =        15.51363610      -15.54946499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705987
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441604 eV

  energy without entropy =       -6.48441604  energy(sigma->0) =       -6.48441604


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4137     alpha+bet : -0.0552

 val. band max:       -9.6585299357   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2066358069   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4518941288
 Fermi energy:        -9.5845096963

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2066      0.00000
      3      -0.1802      0.00000
      4       0.8886      0.00000
      5       0.8989      0.00000
      6       1.3334      0.00000
      7       1.3495      0.00000
      8       1.3954      0.00000
      9       1.7387      0.00000
     10       2.2298      0.00000
     11       2.2460      0.00000
     12       2.6508      0.00000
     13       2.6679      0.00000
     14       2.7163      0.00000
     15       2.8193      0.00000
     16       2.8519      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.003  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.003   0.007   0.001  -0.340  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.029  -0.153   0.190
 -0.368   0.054   0.004   0.022  -0.028
 -0.029   0.004   0.000   0.002  -0.002
 -0.153   0.022   0.002   0.009  -0.012
  0.190  -0.028  -0.002  -0.012   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.84391    -2.50618     3.51510    -1.47172     1.18888    -7.67353
  Hartree     9.01532     7.46524     8.46345    -0.23888     0.19298    -1.24546
  E(xc)      -5.47130    -5.60710    -5.51965    -0.02156     0.01741    -0.11239
  Local     -22.18484   -14.02004   -19.27798     1.27647    -1.03116     6.65539
  n-local    -4.95361    -4.61874    -4.83435     0.05314    -0.04293     0.27711
  augment     0.21597     0.23197     0.22165     0.00252    -0.00204     0.01319
  Kinetic    14.72861    18.97939    16.24202     0.67463    -0.54496     3.51768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.79619    -0.06572    -1.18004     0.27461    -0.22183     1.43199
  in kB      -2.87782    -0.10529    -1.89063     0.43997    -0.35542     2.29430
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.60 kB
  Total+kin.    -2.853      -0.105      -1.849       0.436      -0.360       2.327

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.136E+02 -.211E+01 -.110E+02   -.137E+02 0.212E+01 0.111E+02   0.265E+01 -.410E+00 -.214E+01   -.547E-05 -.155E-06 -.670E-05
   -.136E+02 0.211E+01 0.110E+02   0.137E+02 -.212E+01 -.111E+02   -.265E+01 0.410E+00 0.214E+01   0.547E-05 0.155E-06 0.670E-05
 -----------------------------------------------------------------------------------------------
   0.293E-10 -.361E-10 -.563E-11   0.000E+00 0.000E+00 0.000E+00   0.316E-11 -.266E-10 -.329E-10   -.115E-09 -.118E-09 -.312E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65246      5.05384      5.28074         2.554819     -0.395777     -2.063719
      5.34754      4.94616      4.71926        -2.554819      0.395777      2.063719
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441604 eV

  energy  without entropy=       -6.48441604  energy(sigma->0) =       -6.48441604
 d Force = 0.2223425E-06[-0.372E-03, 0.373E-03]  d Energy =-0.8627097E-06 0.109E-05
 d Force = 0.4733116E-05[ 0.200E-02,-0.199E-02]  d Ewald  = 0.4743746E-05-0.106E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484416  see above
  kinetic energy EKIN   =         0.018575
  kin. lattice  EKIN_LAT=         0.000000  (temperature  215.56 K)
  nose potential ES     =        -0.068084
  nose kinetic   EPS    =         0.051064
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482861 eV

  maximum distance moved by ions :      0.63E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.654 BETA=-0.680
    WAVPRE:  cpu time      0.0854: real time      0.0854
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      1.1404: real time      1.1423


--------------------------------------- Ionic step      155  -------------------------------------------




--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0693
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1111
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3570: real time      0.3571

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2071260E-05  (-0.1133358E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.85244E-05    rms(broyden)= 0.84640E-05
  rms(prec ) = 0.12064E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282407
  -Hartree energ DENC   =       -24.94400901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597560
  PAW double counting   =        15.51415664      -15.54998559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706597
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441783 eV

  energy without entropy =       -6.48441783  energy(sigma->0) =       -6.48441783


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0318: real time      0.0318
       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) :-0.9204312E-07  (-0.6186447E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282407
  -Hartree energ DENC   =       -24.94402423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597762
  PAW double counting   =        15.51419205      -15.55002106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705280
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441792 eV

  energy without entropy =       -6.48441792  energy(sigma->0) =       -6.48441792


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4129     alpha+bet : -0.0552

 val. band max:       -9.6585264014   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2072369393   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4512894621
 Fermi energy:        -9.5845342553

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2072      0.00000
      3      -0.1793      0.00000
      4       0.8893      0.00000
      5       0.9020      0.00000
      6       1.3351      0.00000
      7       1.3479      0.00000
      8       1.3974      0.00000
      9       1.7316      0.00000
     10       2.2416      0.00000
     11       2.2496      0.00000
     12       2.6464      0.00000
     13       2.6663      0.00000
     14       2.7236      0.00000
     15       2.8199      0.00000
     16       2.8472      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.003  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.003   0.007   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.029  -0.156   0.188
 -0.368   0.054   0.004   0.023  -0.027
 -0.029   0.004   0.000   0.002  -0.002
 -0.156   0.023   0.002   0.010  -0.012
  0.188  -0.027  -0.002  -0.012   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1403: real time      0.1403
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.63008    -2.51116     3.73389    -1.43938     1.19635    -7.71905
  Hartree     8.97987     7.46441     8.49972    -0.23363     0.19419    -1.25285
  E(xc)      -5.47441    -5.60718    -5.51647    -0.02108     0.01752    -0.11306
  Local     -21.99811   -14.01569   -19.46905     1.24842    -1.03764     6.69487
  n-local    -4.94595    -4.61856    -4.84219     0.05198    -0.04320     0.27875
  augment     0.21633     0.23198     0.22127     0.00247    -0.00205     0.01327
  Kinetic    14.82584    18.98165    16.14252     0.65980    -0.54838     3.53855
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.75661    -0.06481    -1.22055     0.26858    -0.22322     1.44048
  in kB      -2.81440    -0.10383    -1.95554     0.43031    -0.35764     2.30791
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.61 kB
  Total+kin.    -2.794      -0.103      -1.924       0.427      -0.361       2.333

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.134E+02 -.208E+01 -.112E+02   -.135E+02 0.210E+01 0.112E+02   0.262E+01 -.406E+00 -.218E+01   0.232E-05 -.607E-06 -.371E-05
   -.134E+02 0.208E+01 0.112E+02   0.135E+02 -.210E+01 -.112E+02   -.262E+01 0.406E+00 0.218E+01   -.232E-05 0.607E-06 0.371E-05
 -----------------------------------------------------------------------------------------------
   0.811E-10 -.153E-09 -.289E-09   0.000E+00 0.000E+00 0.000E+00   0.177E-11 -.478E-10 -.344E-10   0.228E-10 0.212E-09 0.317E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65636      5.05326      5.28561         2.526174     -0.391468     -2.099493
      5.34364      4.94674      4.71439        -2.526174      0.391468      2.099493
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441792 eV

  energy  without entropy=       -6.48441792  energy(sigma->0) =       -6.48441792
 d Force = 0.6322411E-06[-0.288E-03, 0.289E-03]  d Energy = 0.1875098E-05-0.124E-05
 d Force = 0.3625904E-05[ 0.155E-02,-0.154E-02]  d Ewald  = 0.3626343E-05-0.439E-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  =        -6.484418  see above
  kinetic energy EKIN   =         0.014432
  kin. lattice  EKIN_LAT=         0.000000  (temperature  167.48 K)
  nose potential ES     =        -0.061572
  nose kinetic   EPS    =         0.048654
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482904 eV

  maximum distance moved by ions :      0.55E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.661 BETA=-0.685
    WAVPRE:  cpu time      0.0848: real time      0.0848
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      1.1598: real time      1.1615


--------------------------------------- Ionic step      156  -------------------------------------------




--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1052
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3503: real time      0.3506

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9879119E-06  (-0.9332618E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.51474E-05    rms(broyden)= 0.51068E-05
  rms(prec ) = 0.90319E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282130
  -Hartree energ DENC   =       -24.94401505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597681
  PAW double counting   =        15.51466902      -15.55049804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705928
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441882 eV

  energy without entropy =       -6.48441882  energy(sigma->0) =       -6.48441882


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0311: real time      0.0311
       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) :-0.9934780E-07  (-0.1363588E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282130
  -Hartree energ DENC   =       -24.94398310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597178
  PAW double counting   =        15.51462133      -15.55045022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708644
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441891 eV

  energy without entropy =       -6.48441891  energy(sigma->0) =       -6.48441891


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4114     alpha+bet : -0.0552

 val. band max:       -9.6585432216   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2073054069   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4512378147
 Fermi energy:        -9.5845657762

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2073      0.00000
      3      -0.1778      0.00000
      4       0.8897      0.00000
      5       0.9039      0.00000
      6       1.3396      0.00000
      7       1.3489      0.00000
      8       1.3982      0.00000
      9       1.7265      0.00000
     10       2.2485      0.00000
     11       2.2518      0.00000
     12       2.6445      0.00000
     13       2.6659      0.00000
     14       2.7268      0.00000
     15       2.8293      0.00000
     16       2.8447      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.003  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.003   0.007   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.029  -0.158   0.186
 -0.368   0.054   0.004   0.023  -0.027
 -0.029   0.004   0.000   0.002  -0.002
 -0.158   0.023   0.002   0.010  -0.012
  0.186  -0.027  -0.002  -0.012   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1425: real time      0.1425
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0853: real time      0.0853
    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       6.44032    -2.51557     3.92807    -1.41067     1.20219    -7.75426
  Hartree     8.94841     7.46368     8.53192    -0.22897     0.19514    -1.25856
  E(xc)      -5.47716    -5.60724    -5.51365    -0.02066     0.01761    -0.11358
  Local     -21.83241   -14.01184   -19.63862     1.22352    -1.04271     6.72541
  n-local    -4.93915    -4.61840    -4.84915     0.05094    -0.04341     0.28002
  augment     0.21665     0.23198     0.22095     0.00243    -0.00206     0.01333
  Kinetic    14.91212    18.98366    16.05425     0.64664    -0.55106     3.55469
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.72147    -0.06398    -1.25648     0.26322    -0.22431     1.44705
  in kB      -2.75810    -0.10251    -2.01310     0.42173    -0.35938     2.31844
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -2.742      -0.102      -1.989       0.419      -0.362       2.338

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.206E+01 -.113E+02   -.134E+02 0.208E+01 0.114E+02   0.259E+01 -.402E+00 -.221E+01   -.123E-05 0.463E-06 0.398E-05
   -.133E+02 0.206E+01 0.113E+02   0.134E+02 -.208E+01 -.114E+02   -.259E+01 0.402E+00 0.221E+01   0.123E-05 -.463E-06 -.398E-05
 -----------------------------------------------------------------------------------------------
   0.220E-09 -.344E-10 -.698E-10   0.000E+00 0.000E+00 0.000E+00   0.306E-10 -.842E-11 -.925E-11   -.177E-09 0.236E-10 0.647E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65986      5.05273      5.28987         2.500479     -0.387606     -2.130744
      5.34014      4.94727      4.71013        -2.500479      0.387606      2.130744
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441891 eV

  energy  without entropy=       -6.48441891  energy(sigma->0) =       -6.48441891
 d Force = 0.9690187E-06[-0.224E-03, 0.226E-03]  d Energy = 0.9952166E-06-0.262E-07
 d Force = 0.2770647E-05[ 0.121E-02,-0.120E-02]  d Ewald  = 0.2770914E-05-0.267E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484419  see above
  kinetic energy EKIN   =         0.011295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  131.07 K)
  nose potential ES     =        -0.055248
  nose kinetic   EPS    =         0.045435
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482937 eV

  maximum distance moved by ions :      0.49E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.671 BETA=-0.693
    WAVPRE:  cpu time      0.0928: real time      0.0928
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      1.1649: real time      1.1670


--------------------------------------- Ionic step      157  -------------------------------------------




--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    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      0.1070: real time      0.1070
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3522: real time      0.3523

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2295810E-06  (-0.7186042E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.72862E-05    rms(broyden)= 0.72702E-05
  rms(prec ) = 0.18058E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281919
  -Hartree energ DENC   =       -24.94395129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596789
  PAW double counting   =        15.51497989      -15.55080867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711248
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441904 eV

  energy without entropy =       -6.48441904  energy(sigma->0) =       -6.48441904


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0308: real time      0.0308
       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) :-0.1836616E-06  (-0.9529408E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281919
  -Hartree energ DENC   =       -24.94398139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597223
  PAW double counting   =        15.51501381      -15.55084270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708679
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441923 eV

  energy without entropy =       -6.48441923  energy(sigma->0) =       -6.48441923


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4140     alpha+bet : -0.0552

 val. band max:       -9.6585433948   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2068979001   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4516454947
 Fermi energy:        -9.5845376272

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2069      0.00000
      3      -0.1799      0.00000
      4       0.8888      0.00000
      5       0.9014      0.00000
      6       1.3339      0.00000
      7       1.3491      0.00000
      8       1.3943      0.00000
      9       1.7316      0.00000
     10       2.2378      0.00000
     11       2.2445      0.00000
     12       2.6479      0.00000
     13       2.6669      0.00000
     14       2.7209      0.00000
     15       2.8180      0.00000
     16       2.8495      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.007   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.029  -0.160   0.184
 -0.368   0.054   0.004   0.023  -0.027
 -0.029   0.004   0.000   0.002  -0.002
 -0.160   0.023   0.002   0.010  -0.012
  0.184  -0.027  -0.002  -0.012   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1488: real time      0.1488
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0872: real time      0.0872
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0982: real time      0.0982
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.27139    -2.51951     4.10094    -1.38510     1.20676    -7.78156
  Hartree     8.92041     7.46303     8.56058    -0.22482     0.19588    -1.26299
  E(xc)      -5.47961    -5.60729    -5.51114    -0.02029     0.01767    -0.11398
  Local     -21.68489   -14.00840   -19.78957     1.20135    -1.04668     6.74909
  n-local    -4.93310    -4.61826    -4.85534     0.05002    -0.04358     0.28101
  augment     0.21694     0.23199     0.22067     0.00239    -0.00207     0.01338
  Kinetic    14.98893    18.98546    15.97566     0.63492    -0.55316     3.56721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.69019    -0.06324    -1.28846     0.25846    -0.22516     1.45216
  in kB      -2.70799    -0.10132    -2.06434     0.41409    -0.36075     2.32661
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -2.695      -0.101      -2.046       0.412      -0.363       2.342

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E+02 -.204E+01 -.115E+02   -.133E+02 0.206E+01 0.116E+02   0.257E+01 -.398E+00 -.224E+01   0.482E-06 0.627E-06 0.756E-05
   -.132E+02 0.204E+01 0.115E+02   0.133E+02 -.206E+01 -.116E+02   -.257E+01 0.398E+00 0.224E+01   -.482E-06 -.628E-06 -.756E-05
 -----------------------------------------------------------------------------------------------
   0.111E-09 0.653E-10 0.115E-09   0.000E+00 0.000E+00 0.000E+00   0.420E-10 0.291E-10 0.376E-10   -.113E-09 -.885E-10 -.102E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66300      5.05226      5.29360         2.477381     -0.384143     -2.158203
      5.33700      4.94774      4.70640        -2.477381      0.384143      2.158203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441923 eV

  energy  without entropy=       -6.48441923  energy(sigma->0) =       -6.48441923
 d Force = 0.1106354E-05[-0.176E-03, 0.178E-03]  d Energy = 0.3138948E-06 0.792E-06
 d Force = 0.2112448E-05[ 0.950E-03,-0.946E-03]  d Ewald  = 0.2112616E-05-0.167E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1416: 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  =        -6.484419  see above
  kinetic energy EKIN   =         0.008922
  kin. lattice  EKIN_LAT=         0.000000  (temperature  103.53 K)
  nose potential ES     =        -0.049162
  nose kinetic   EPS    =         0.041698
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482962 eV

  maximum distance moved by ions :      0.44E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.683 BETA=-0.702
    WAVPRE:  cpu time      0.0884: real time      0.0884
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0099
     LOOP+:  cpu time      1.1739: real time      1.1759


--------------------------------------- Ionic step      158  -------------------------------------------




--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0684
    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      0.1100: real time      0.1100
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3498: real time      0.3499

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1337312E-05  (-0.4889896E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.60717E-05    rms(broyden)= 0.60601E-05
  rms(prec ) = 0.14361E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281758
  -Hartree energ DENC   =       -24.94405685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598295
  PAW double counting   =        15.51533985      -15.55116905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702129
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48442038 eV

  energy without entropy =       -6.48442038  energy(sigma->0) =       -6.48442038


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1285: real time      0.1286

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1478743E-06  (-0.1684732E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281758
  -Hartree energ DENC   =       -24.94403508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597943
  PAW double counting   =        15.51531850      -15.55114757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703982
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48442053 eV

  energy without entropy =       -6.48442053  energy(sigma->0) =       -6.48442053


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4134     alpha+bet : -0.0552

 val. band max:       -9.6585199092   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2065410509   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4519788583
 Fermi energy:        -9.5844587203

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1791      0.00000
      4       0.8892      0.00000
      5       0.8984      0.00000
      6       1.3314      0.00000
      7       1.3546      0.00000
      8       1.3920      0.00000
      9       1.7426      0.00000
     10       2.2272      0.00000
     11       2.2455      0.00000
     12       2.6528      0.00000
     13       2.6682      0.00000
     14       2.7151      0.00000
     15       2.8170      0.00000
     16       2.8589      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.007   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.028  -0.162   0.183
 -0.368   0.054   0.004   0.024  -0.027
 -0.028   0.004   0.000   0.002  -0.002
 -0.162   0.024   0.002   0.010  -0.012
  0.183  -0.027  -0.002  -0.012   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1345
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0831: real time      0.0831
    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       6.12038    -2.52303     4.25546    -1.36224     1.21037    -7.80276
  Hartree     8.89536     7.46244     8.58619    -0.22111     0.19646    -1.26643
  E(xc)      -5.48181    -5.60735    -5.50890    -0.01995     0.01773    -0.11429
  Local     -21.55302   -14.00532   -19.92451     1.18152    -1.04980     6.76747
  n-local    -4.92769    -4.61813    -4.86088     0.04919    -0.04371     0.28177
  augment     0.21720     0.23199     0.22042     0.00234    -0.00207     0.01342
  Kinetic    15.05757    18.98704    15.90539     0.62444    -0.55481     3.57692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.66226    -0.06262    -1.31707     0.25419    -0.22584     1.45610
  in kB      -2.66323    -0.10033    -2.11018     0.40725    -0.36183     2.33294
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.653      -0.100      -2.096       0.406      -0.364       2.345

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.131E+02 -.203E+01 -.116E+02   -.132E+02 0.204E+01 0.117E+02   0.255E+01 -.395E+00 -.226E+01   0.870E-05 -.851E-06 -.125E-05
   -.131E+02 0.203E+01 0.116E+02   0.132E+02 -.204E+01 -.117E+02   -.255E+01 0.395E+00 0.226E+01   -.870E-05 0.851E-06 0.125E-05
 -----------------------------------------------------------------------------------------------
   -.200E-09 -.451E-10 0.385E-10   0.000E+00 0.000E+00 0.000E+00   -.437E-10 -.262E-10 -.577E-11   0.209E-09 0.595E-10 0.173E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66584      5.05183      5.29690         2.456516     -0.381021     -2.182458
      5.33416      4.94817      4.70310        -2.456516      0.381021      2.182458
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48442053 eV

  energy  without entropy=       -6.48442053  energy(sigma->0) =       -6.48442053
 d Force = 0.1026353E-05[-0.140E-03, 0.142E-03]  d Energy = 0.1301524E-05-0.275E-06
 d Force = 0.1606097E-05[ 0.754E-03,-0.751E-03]  d Ewald  = 0.1606202E-05-0.106E-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  =        -6.484421  see above
  kinetic energy EKIN   =         0.007124
  kin. lattice  EKIN_LAT=         0.000000  (temperature   82.66 K)
  nose potential ES     =        -0.043354
  nose kinetic   EPS    =         0.037670
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482981 eV

  maximum distance moved by ions :      0.39E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      0.0096
     LOOP+:  cpu time      1.1338: real time      1.1358


--------------------------------------- Ionic step      159  -------------------------------------------




--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0671
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1034
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3397: real time      0.3398

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4555598E-05  (-0.6931794E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.69641E-03    rms(broyden)= 0.69338E-03
  rms(prec ) = 0.84618E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281636
  -Hartree energ DENC   =       -24.94401088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597833
  PAW double counting   =        15.51529698      -15.55112587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705717
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441583 eV

  energy without entropy =       -6.48441583  energy(sigma->0) =       -6.48441583


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1174: real time      0.1175
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3430: real time      0.3431

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2622157E-05  (-0.1863688E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.49014E-03    rms(broyden)= 0.48978E-03
  rms(prec ) = 0.60066E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9153
  2.9153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281636
  -Hartree energ DENC   =       -24.94393955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596774
  PAW double counting   =        15.51538580      -15.55121428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712094
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441845 eV

  energy without entropy =       -6.48441845  energy(sigma->0) =       -6.48441845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0517
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0318: real time      0.0318
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1312: real time      0.1313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2053659E-06  (-0.1318806E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281636
  -Hartree energ DENC   =       -24.94403377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598009
  PAW double counting   =        15.51564673      -15.55147583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703867
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441865 eV

  energy without entropy =       -6.48441865  energy(sigma->0) =       -6.48441865


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4111     alpha+bet : -0.0552

 val. band max:       -9.6585193337   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064513514   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520679823
 Fermi energy:        -9.5844953874

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1775      0.00000
      4       0.8896      0.00000
      5       0.9030      0.00000
      6       1.3375      0.00000
      7       1.3538      0.00000
      8       1.3949      0.00000
      9       1.7376      0.00000
     10       2.2357      0.00000
     11       2.2462      0.00000
     12       2.6523      0.00000
     13       2.6678      0.00000
     14       2.7223      0.00000
     15       2.8267      0.00000
     16       2.8526      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.007   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.028  -0.164   0.181
 -0.368   0.054   0.004   0.024  -0.026
 -0.028   0.004   0.000   0.002  -0.002
 -0.164   0.024   0.002   0.011  -0.012
  0.181  -0.026  -0.002  -0.012   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1453: real time      0.1454
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0965: 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       5.98471    -2.52619     4.39429    -1.34170     1.21322    -7.81927
  Hartree     8.87285     7.46192     8.60924    -0.21778     0.19693    -1.26911
  E(xc)      -5.48374    -5.60740    -5.50693    -0.01966     0.01777    -0.11452
  Local     -21.43454   -14.00256   -20.04575     1.16371    -1.05228     6.78178
  n-local    -4.92284    -4.61802    -4.86584     0.04845    -0.04381     0.28237
  augment     0.21744     0.23199     0.22019     0.00231    -0.00208     0.01344
  Kinetic    15.11931    18.98848    15.84222     0.61501    -0.55612     3.58449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.63706    -0.06204    -1.34283     0.25034    -0.22638     1.45918
  in kB      -2.62286    -0.09940    -2.15146     0.40110    -0.36270     2.33786
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.614      -0.099      -2.140       0.400      -0.364       2.348

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.201E+01 -.117E+02   -.131E+02 0.203E+01 0.118E+02   0.253E+01 -.392E+00 -.229E+01   0.586E-06 0.773E-06 -.101E-04
   -.130E+02 0.201E+01 0.117E+02   0.131E+02 -.203E+01 -.118E+02   -.253E+01 0.392E+00 0.229E+01   -.586E-06 -.773E-06 0.101E-04
 -----------------------------------------------------------------------------------------------
   -.548E-10 0.804E-10 -.363E-10   0.000E+00 0.000E+00 0.000E+00   -.816E-11 0.251E-10 -.734E-11   -.907E-11 -.725E-10 0.129E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66841      5.05145      5.29983         2.437585     -0.378184     -2.204098
      5.33159      4.94855      4.70017        -2.437585      0.378184      2.204098
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441865 eV

  energy  without entropy=       -6.48441865  energy(sigma->0) =       -6.48441865
 d Force = 0.5554770E-06[-0.113E-03, 0.114E-03]  d Energy =-0.1875950E-05 0.243E-05
 d Force = 0.1215703E-05[ 0.606E-03,-0.603E-03]  d Ewald  = 0.1215771E-05-0.684E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1362: real time      0.1362


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484419  see above
  kinetic energy EKIN   =         0.005756
  kin. lattice  EKIN_LAT=         0.000000  (temperature   66.79 K)
  nose potential ES     =        -0.037854
  nose kinetic   EPS    =         0.033525
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482992 eV

  maximum distance moved by ions :      0.35E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0829: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.4832: real time      1.4854


--------------------------------------- Ionic step      160  -------------------------------------------




--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    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      0.1025: real time      0.1025
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3394: real time      0.3395

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4030137E-05  (-0.5645011E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.61874E-03    rms(broyden)= 0.61584E-03
  rms(prec ) = 0.77280E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281545
  -Hartree energ DENC   =       -24.94403227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598252
  PAW double counting   =        15.51560264      -15.55143167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703751
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441442 eV

  energy without entropy =       -6.48441442  energy(sigma->0) =       -6.48441442


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0957: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3213: real time      0.3214

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1791792E-05  (-0.1482145E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.43518E-03    rms(broyden)= 0.43485E-03
  rms(prec ) = 0.55008E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9208
  2.9208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281545
  -Hartree energ DENC   =       -24.94404067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598421
  PAW double counting   =        15.51578678      -15.55161558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703283
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441621 eV

  energy without entropy =       -6.48441621  energy(sigma->0) =       -6.48441621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1283: real time      0.1284

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3618905E-06  (-0.1082560E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281545
  -Hartree energ DENC   =       -24.94403610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598170
  PAW double counting   =        15.51574439      -15.55157346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703498
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441657 eV

  energy without entropy =       -6.48441657  energy(sigma->0) =       -6.48441657


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4138     alpha+bet : -0.0552

 val. band max:       -9.6585174904   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063181242   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521993662
 Fermi energy:        -9.5845223653

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1803      0.00000
      4       0.8885      0.00000
      5       0.9034      0.00000
      6       1.3312      0.00000
      7       1.3524      0.00000
      8       1.3929      0.00000
      9       1.7327      0.00000
     10       2.2328      0.00000
     11       2.2420      0.00000
     12       2.6511      0.00000
     13       2.6667      0.00000
     14       2.7225      0.00000
     15       2.8224      0.00000
     16       2.8477      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.007   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.028  -0.165   0.180
 -0.368   0.054   0.004   0.024  -0.026
 -0.028   0.004   0.000   0.002  -0.002
 -0.165   0.024   0.002   0.011  -0.012
  0.180  -0.026  -0.002  -0.012   0.013


------------------------ 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      0.0834: real time      0.0835
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0955: real time      0.0955
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.86213    -2.52905     4.51973    -1.32313     1.21548    -7.83211
  Hartree     8.85252     7.46146     8.63005    -0.21476     0.19729    -1.27120
  E(xc)      -5.48552    -5.60744    -5.50511    -0.01938     0.01780    -0.11471
  Local     -21.32749   -14.00007   -20.15531     1.14760    -1.05424     6.79293
  n-local    -4.91845    -4.61792    -4.87034     0.04778    -0.04389     0.28283
  augment     0.21765     0.23199     0.21998     0.00227    -0.00209     0.01346
  Kinetic    15.17509    18.98978    15.78518     0.60650    -0.55716     3.59038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.61432    -0.06152    -1.36607     0.24687    -0.22680     1.46158
  in kB      -2.58643    -0.09856    -2.18869     0.39553    -0.36338     2.34171
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.579      -0.098      -2.180       0.394      -0.365       2.350

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.129E+02 -.200E+01 -.118E+02   -.130E+02 0.201E+01 0.119E+02   0.251E+01 -.390E+00 -.231E+01   0.578E-05 0.521E-06 0.226E-05
   -.129E+02 0.200E+01 0.118E+02   0.130E+02 -.201E+01 -.119E+02   -.251E+01 0.390E+00 0.231E+01   -.578E-05 -.521E-06 -.226E-05
 -----------------------------------------------------------------------------------------------
   -.968E-10 0.164E-09 0.872E-10   0.000E+00 0.000E+00 0.000E+00   0.155E-11 0.538E-10 0.677E-11   0.534E-10 -.167E-09 -.876E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67075      5.05109      5.30246         2.420420     -0.375613     -2.223399
      5.32925      4.94891      4.69754        -2.420420      0.375613      2.223399
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441657 eV

  energy  without entropy=       -6.48441657  energy(sigma->0) =       -6.48441657
 d Force = 0.2661503E-06[-0.915E-04, 0.920E-04]  d Energy =-0.2081820E-05 0.235E-05
 d Force = 0.9134046E-06[ 0.493E-03,-0.491E-03]  d Ewald  = 0.9134476E-06-0.430E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484417  see above
  kinetic energy EKIN   =         0.004711
  kin. lattice  EKIN_LAT=         0.000000  (temperature   54.66 K)
  nose potential ES     =        -0.032685
  nose kinetic   EPS    =         0.029390
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483000 eV

  maximum distance moved by ions :      0.32E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.4452: real time      1.4473


--------------------------------------- Ionic step      161  -------------------------------------------




--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    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      0.1011: real time      0.1011
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3387: real time      0.3389

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2817836E-05  (-0.4651645E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.56160E-03    rms(broyden)= 0.55891E-03
  rms(prec ) = 0.70583E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281477
  -Hartree energ DENC   =       -24.94404033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598441
  PAW double counting   =        15.51574466      -15.55157369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702963
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441339 eV

  energy without entropy =       -6.48441339  energy(sigma->0) =       -6.48441339


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3222: real time      0.3224

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1635498E-05  (-0.1162647E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.39136E-03    rms(broyden)= 0.39107E-03
  rms(prec ) = 0.49949E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8533
  2.8533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281477
  -Hartree energ DENC   =       -24.94392150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596611
  PAW double counting   =        15.51567884      -15.55150727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31713241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441503 eV

  energy without entropy =       -6.48441503  energy(sigma->0) =       -6.48441503


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0473: 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      0.1021: real time      0.1021
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3271

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1184238E-05  (-0.8203651E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.44297E-04    rms(broyden)= 0.44109E-04
  rms(prec ) = 0.96007E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8914
  0.9841  2.7988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281477
  -Hartree energ DENC   =       -24.94406868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598794
  PAW double counting   =        15.51600141      -15.55183068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31700740
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441621 eV

  energy without entropy =       -6.48441621  energy(sigma->0) =       -6.48441621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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
    --------------------------------------------
      LOOP:  cpu time      0.1237: real time      0.1238

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8793715E-06  (-0.1232561E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281477
  -Hartree energ DENC   =       -24.94405647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598561
  PAW double counting   =        15.51595608      -15.55178525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701826
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441709 eV

  energy without entropy =       -6.48441709  energy(sigma->0) =       -6.48441709


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4159     alpha+bet : -0.0552

 val. band max:       -9.6585091296   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063824706   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521266590
 Fermi energy:        -9.5845270475

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1822      0.00000
      4       0.8878      0.00000
      5       0.9024      0.00000
      6       1.3285      0.00000
      7       1.3499      0.00000
      8       1.3915      0.00000
      9       1.7308      0.00000
     10       2.2302      0.00000
     11       2.2397      0.00000
     12       2.6503      0.00000
     13       2.6658      0.00000
     14       2.7207      0.00000
     15       2.8187      0.00000
     16       2.8455      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.007   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.028  -0.167   0.179
 -0.368   0.054   0.004   0.024  -0.026
 -0.028   0.004   0.000   0.002  -0.002
 -0.167   0.024   0.002   0.011  -0.012
  0.179  -0.026  -0.002  -0.012   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1331: real time      0.1332
    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      0.0967: 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       5.75070    -2.53165     4.63377    -1.30625     1.21727    -7.84210
  Hartree     8.83404     7.46102     8.64896    -0.21202     0.19758    -1.27282
  E(xc)      -5.48716    -5.60749    -5.50344    -0.01913     0.01783    -0.11486
  Local     -21.23017   -13.99779   -20.25490     1.13295    -1.05579     6.80160
  n-local    -4.91445    -4.61783    -4.87443     0.04717    -0.04396     0.28319
  augment     0.21785     0.23199     0.21979     0.00224    -0.00210     0.01348
  Kinetic    15.22577    18.99097    15.73330     0.59875    -0.55798     3.59497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.59368    -0.06103    -1.38721     0.24371    -0.22714     1.46345
  in kB      -2.55336    -0.09778    -2.22255     0.39046    -0.36392     2.34471
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.547      -0.098      -2.215       0.390      -0.365       2.351

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.128E+02 -.199E+01 -.119E+02   -.129E+02 0.200E+01 0.120E+02   0.249E+01 -.387E+00 -.232E+01   0.155E-04 -.886E-06 0.448E-05
   -.128E+02 0.199E+01 0.119E+02   0.129E+02 -.200E+01 -.120E+02   -.249E+01 0.387E+00 0.232E+01   -.155E-04 0.886E-06 -.448E-05
 -----------------------------------------------------------------------------------------------
   0.127E-10 -.490E-11 -.200E-11   0.000E+00 0.000E+00 0.000E+00   -.470E-11 -.852E-11 0.426E-11   -.112E-10 0.797E-11 0.453E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67289      5.05077      5.30483         2.404702     -0.373263     -2.240763
      5.32711      4.94923      4.69517        -2.404702      0.373263      2.240763
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441709 eV

  energy  without entropy=       -6.48441709  energy(sigma->0) =       -6.48441709
 d Force = 0.4420697E-06[-0.751E-04, 0.760E-04]  d Energy = 0.5193819E-06-0.773E-07
 d Force = 0.6779815E-06[ 0.406E-03,-0.405E-03]  d Ewald  = 0.6780114E-06-0.299E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1354: real time      0.1354


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484417  see above
  kinetic energy EKIN   =         0.003908
  kin. lattice  EKIN_LAT=         0.000000  (temperature   45.35 K)
  nose potential ES     =        -0.027862
  nose kinetic   EPS    =         0.025364
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483008 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      0.0096: real time      0.0097
     LOOP+:  cpu time      1.7668: real time      1.7692


--------------------------------------- Ionic step      162  -------------------------------------------




--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1156: real time      0.1156
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3559: real time      0.3560

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7541845E-06  (-0.3883574E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.51999E-03    rms(broyden)= 0.51771E-03
  rms(prec ) = 0.63128E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281428
  -Hartree energ DENC   =       -24.94401933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598000
  PAW double counting   =        15.51583233      -15.55166122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704946
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441697 eV

  energy without entropy =       -6.48441697  energy(sigma->0) =       -6.48441697


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1206: real time      0.1207
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1520259E-05  (-0.1077118E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.36811E-03    rms(broyden)= 0.36784E-03
  rms(prec ) = 0.45259E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9385
  2.9385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281428
  -Hartree energ DENC   =       -24.94398627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597452
  PAW double counting   =        15.51588025      -15.55170894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707876
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441849 eV

  energy without entropy =       -6.48441849  energy(sigma->0) =       -6.48441849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0265: real time      0.0266
       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) :-0.8411189E-06  (-0.6828837E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281428
  -Hartree energ DENC   =       -24.94405110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598369
  PAW double counting   =        15.51606961      -15.55189878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702346
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441933 eV

  energy without entropy =       -6.48441933  energy(sigma->0) =       -6.48441933


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4148     alpha+bet : -0.0552

 val. band max:       -9.6585117315   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2064552192   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4520565122
 Fermi energy:        -9.5845161489

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2065      0.00000
      3      -0.1810      0.00000
      4       0.8882      0.00000
      5       0.9018      0.00000
      6       1.3315      0.00000
      7       1.3499      0.00000
      8       1.3927      0.00000
      9       1.7334      0.00000
     10       2.2311      0.00000
     11       2.2416      0.00000
     12       2.6510      0.00000
     13       2.6664      0.00000
     14       2.7200      0.00000
     15       2.8196      0.00000
     16       2.8478      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.007   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.028  -0.168   0.178
 -0.368   0.054   0.004   0.025  -0.026
 -0.028   0.004   0.000   0.002  -0.002
 -0.168   0.025   0.002   0.011  -0.012
  0.178  -0.026  -0.002  -0.012   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1472: real time      0.1472
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0867: real time      0.0867
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0981: real time      0.0981
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.64872    -2.53403     4.73812    -1.29079     1.21870    -7.84984
  Hartree     8.81716     7.46062     8.66624    -0.20951     0.19782    -1.27408
  E(xc)      -5.48863    -5.60752    -5.50193    -0.01891     0.01785    -0.11498
  Local     -21.14115   -13.99571   -20.34600     1.11955    -1.05703     6.80831
  n-local    -4.91080    -4.61774    -4.87816     0.04661    -0.04401     0.28347
  augment     0.21803     0.23199     0.21962     0.00221    -0.00210     0.01349
  Kinetic    15.27206    18.99206    15.68592     0.59168    -0.55863     3.59851
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.57487    -0.06059    -1.40644     0.24083    -0.22741     1.46489
  in kB      -2.52322    -0.09707    -2.25337     0.38586    -0.36434     2.34701
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.518      -0.097      -2.247       0.385      -0.365       2.353

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+02 -.197E+01 -.120E+02   -.128E+02 0.199E+01 0.121E+02   0.248E+01 -.385E+00 -.234E+01   0.798E-05 0.454E-07 -.287E-05
   -.127E+02 0.197E+01 0.120E+02   0.128E+02 -.199E+01 -.121E+02   -.248E+01 0.385E+00 0.234E+01   -.798E-05 -.454E-07 0.287E-05
 -----------------------------------------------------------------------------------------------
   0.552E-11 -.115E-10 -.663E-11   0.000E+00 0.000E+00 0.000E+00   -.181E-11 0.183E-11 -.123E-11   -.576E-11 0.729E-11 0.468E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67486      5.05048      5.30698         2.390165     -0.371085     -2.256618
      5.32514      4.94952      4.69302        -2.390165      0.371085      2.256618
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441933 eV

  energy  without entropy=       -6.48441933  energy(sigma->0) =       -6.48441933
 d Force = 0.3412242E-06[-0.631E-04, 0.637E-04]  d Energy = 0.2236191E-05-0.189E-05
 d Force = 0.4932258E-06[ 0.339E-03,-0.338E-03]  d Ewald  = 0.4932451E-06-0.193E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1416: 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  =        -6.484419  see above
  kinetic energy EKIN   =         0.003287
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.15 K)
  nose potential ES     =        -0.023401
  nose kinetic   EPS    =         0.021518
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483016 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0887: real time      0.0888
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      1.5148: real time      1.5170


--------------------------------------- Ionic step      163  -------------------------------------------




--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0696
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1216: real time      0.1216
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3635: real time      0.3636

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1460454E-05  (-0.3293970E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.47708E-03    rms(broyden)= 0.47486E-03
  rms(prec ) = 0.59698E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281393
  -Hartree energ DENC   =       -24.94404433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598395
  PAW double counting   =        15.51603046      -15.55185954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702792
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441703 eV

  energy without entropy =       -6.48441703  energy(sigma->0) =       -6.48441703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0476: real time      0.0477
     EDDAV:  cpu time      0.0307: real time      0.0307
       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      0.3318: real time      0.3319

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1053833E-05  (-0.8013737E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.33132E-03    rms(broyden)= 0.33108E-03
  rms(prec ) = 0.42100E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8748
  2.8748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281393
  -Hartree energ DENC   =       -24.94402123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597961
  PAW double counting   =        15.51603761      -15.55186658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704785
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441808 eV

  energy without entropy =       -6.48441808  energy(sigma->0) =       -6.48441808


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6687331E-06  (-0.5841770E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281393
  -Hartree energ DENC   =       -24.94402742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598055
  PAW double counting   =        15.51608893      -15.55191795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704323
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441875 eV

  energy without entropy =       -6.48441875  energy(sigma->0) =       -6.48441875


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4148     alpha+bet : -0.0552

 val. band max:       -9.6585216130   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063770778   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521445351
 Fermi energy:        -9.5845306630

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1812      0.00000
      4       0.8882      0.00000
      5       0.9021      0.00000
      6       1.3305      0.00000
      7       1.3506      0.00000
      8       1.3925      0.00000
      9       1.7334      0.00000
     10       2.2306      0.00000
     11       2.2411      0.00000
     12       2.6514      0.00000
     13       2.6662      0.00000
     14       2.7202      0.00000
     15       2.8201      0.00000
     16       2.8470      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.007   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027  -0.169   0.177
 -0.368   0.054   0.004   0.025  -0.026
 -0.027   0.004   0.000   0.002  -0.002
 -0.169   0.025   0.002   0.011  -0.012
  0.177  -0.026  -0.002  -0.012   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1411: real time      0.1411
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0867: real time      0.0867
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.55477    -2.53623     4.83427    -1.27655     1.21983    -7.85578
  Hartree     8.80157     7.46026     8.68219    -0.20720     0.19800    -1.27504
  E(xc)      -5.49000    -5.60755    -5.50052    -0.01870     0.01787    -0.11506
  Local     -21.05909   -13.99380   -20.42998     1.10720    -1.05801     6.81346
  n-local    -4.90743    -4.61766    -4.88161     0.04610    -0.04405     0.28369
  augment     0.21820     0.23200     0.21946     0.00219    -0.00210     0.01350
  Kinetic    15.31482    18.99306    15.64218     0.58514    -0.55915     3.60124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.55742    -0.06017    -1.42426     0.23817    -0.22762     1.46600
  in kB      -2.49527    -0.09641    -2.28192     0.38160    -0.36468     2.34880
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.491      -0.096      -2.277       0.381      -0.365       2.354

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.126E+02 -.196E+01 -.121E+02   -.127E+02 0.198E+01 0.122E+02   0.247E+01 -.383E+00 -.236E+01   0.444E-05 0.665E-06 0.570E-05
   -.126E+02 0.196E+01 0.121E+02   0.127E+02 -.198E+01 -.122E+02   -.247E+01 0.383E+00 0.236E+01   -.444E-05 -.665E-06 -.570E-05
 -----------------------------------------------------------------------------------------------
   -.394E-11 0.806E-12 0.285E-11   0.000E+00 0.000E+00 0.000E+00   -.145E-11 0.126E-11 0.361E-12   0.242E-11 -.417E-11 -.319E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67669      5.05020      5.30895         2.376733     -0.369067     -2.271107
      5.32331      4.94980      4.69105        -2.376733      0.369067      2.271107
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441875 eV

  energy  without entropy=       -6.48441875  energy(sigma->0) =       -6.48441875
 d Force = 0.9710558E-07[-0.535E-04, 0.537E-04]  d Energy =-0.5790064E-06 0.676E-06
 d Force = 0.3468154E-06[ 0.287E-03,-0.287E-03]  d Ewald  = 0.3468298E-06-0.144E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1403: 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  =        -6.484419  see above
  kinetic energy EKIN   =         0.002805
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.55 K)
  nose potential ES     =        -0.019311
  nose kinetic   EPS    =         0.017906
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483019 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0946: real time      0.0947
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      1.5098: real time      1.5121


--------------------------------------- Ionic step      164  -------------------------------------------




--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0700
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3534: real time      0.3535

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1258136E-05  (-0.2832230E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.43871E-03    rms(broyden)= 0.43664E-03
  rms(prec ) = 0.55187E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281370
  -Hartree energ DENC   =       -24.94403253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598234
  PAW double counting   =        15.51608305      -15.55191207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703774
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441682 eV

  energy without entropy =       -6.48441682  energy(sigma->0) =       -6.48441682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1114: real time      0.1114
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3335: real time      0.3336

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1002237E-05  (-0.7000565E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.30566E-03    rms(broyden)= 0.30544E-03
  rms(prec ) = 0.39105E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8780
  2.8780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281370
  -Hartree energ DENC   =       -24.94399823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597638
  PAW double counting   =        15.51604852      -15.55187740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706723
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441782 eV

  energy without entropy =       -6.48441782  energy(sigma->0) =       -6.48441782


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0480: 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      0.1254: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9305820E-06  (-0.5015106E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281370
  -Hartree energ DENC   =       -24.94403298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598156
  PAW double counting   =        15.51616197      -15.55199103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703840
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441875 eV

  energy without entropy =       -6.48441875  energy(sigma->0) =       -6.48441875


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4153     alpha+bet : -0.0552

 val. band max:       -9.6585192017   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063698752   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521493265
 Fermi energy:        -9.5845315260

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1816      0.00000
      4       0.8880      0.00000
      5       0.9019      0.00000
      6       1.3297      0.00000
      7       1.3503      0.00000
      8       1.3921      0.00000
      9       1.7333      0.00000
     10       2.2298      0.00000
     11       2.2405      0.00000
     12       2.6514      0.00000
     13       2.6660      0.00000
     14       2.7197      0.00000
     15       2.8195      0.00000
     16       2.8464      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.007   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027  -0.170   0.176
 -0.368   0.054   0.004   0.025  -0.026
 -0.027   0.004   0.000   0.002  -0.002
 -0.170   0.025   0.002   0.011  -0.012
  0.176  -0.026  -0.002  -0.012   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1418: real time      0.1418
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0838
    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       5.46759    -2.53827     4.92349    -1.26333     1.22072    -7.86028
  Hartree     8.78712     7.45993     8.69698    -0.20505     0.19814    -1.27577
  E(xc)      -5.49127    -5.60758    -5.49923    -0.01851     0.01788    -0.11513
  Local     -20.98296   -13.99202   -20.50789     1.09573    -1.05878     6.81737
  n-local    -4.90431    -4.61759    -4.88481     0.04562    -0.04408     0.28385
  augment     0.21836     0.23200     0.21931     0.00216    -0.00210     0.01351
  Kinetic    15.35445    18.99399    15.60162     0.57908    -0.55956     3.60330
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.54129    -0.05980    -1.44077     0.23570    -0.22778     1.46685
  in kB      -2.46941    -0.09580    -2.30837     0.37764    -0.36495     2.35015
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.466      -0.096      -2.304       0.377      -0.366       2.354

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.126E+02 -.195E+01 -.122E+02   -.127E+02 0.197E+01 0.122E+02   0.245E+01 -.381E+00 -.237E+01   0.715E-05 0.300E-06 0.623E-05
   -.126E+02 0.195E+01 0.122E+02   0.127E+02 -.197E+01 -.122E+02   -.245E+01 0.381E+00 0.237E+01   -.715E-05 -.300E-06 -.623E-05
 -----------------------------------------------------------------------------------------------
   0.274E-12 -.877E-12 -.140E-11   0.000E+00 0.000E+00 0.000E+00   0.100E-11 -.129E-11 0.195E-11   -.478E-12 0.157E-11 0.111E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67839      5.04994      5.31076         2.364202     -0.367186     -2.284453
      5.32161      4.95006      4.68924        -2.364202      0.367186      2.284453
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441875 eV

  energy  without entropy=       -6.48441875  energy(sigma->0) =       -6.48441875
 d Force = 0.4243157E-07[-0.460E-04, 0.461E-04]  d Energy = 0.5949445E-08 0.365E-07
 d Force = 0.2294715E-06[ 0.247E-03,-0.247E-03]  d Ewald  = 0.2294796E-06-0.812E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484419  see above
  kinetic energy EKIN   =         0.002429
  kin. lattice  EKIN_LAT=         0.000000  (temperature   28.19 K)
  nose potential ES     =        -0.015600
  nose kinetic   EPS    =         0.014567
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483022 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0017
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0877: real time      0.0877
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      1.4864: real time      1.4900


--------------------------------------- Ionic step      165  -------------------------------------------




--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1094: real time      0.1094
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3479: real time      0.3481

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6791280E-06  (-0.2471453E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.40890E-03    rms(broyden)= 0.40696E-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  =         7.85281356
  -Hartree energ DENC   =       -24.94403554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598277
  PAW double counting   =        15.51614881      -15.55197785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703532
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441714 eV

  energy without entropy =       -6.48441714  energy(sigma->0) =       -6.48441714


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0473: real time      0.0475
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1278: real time      0.1280

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9313766E-06  (-0.6160882E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281356
  -Hartree energ DENC   =       -24.94401314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597855
  PAW double counting   =        15.51611866      -15.55194761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705453
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441808 eV

  energy without entropy =       -6.48441808  energy(sigma->0) =       -6.48441808


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4152     alpha+bet : -0.0552

 val. band max:       -9.6585272625   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063772655   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521499970
 Fermi energy:        -9.5845382014

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1815      0.00000
      4       0.8880      0.00000
      5       0.9019      0.00000
      6       1.3299      0.00000
      7       1.3505      0.00000
      8       1.3922      0.00000
      9       1.7336      0.00000
     10       2.2296      0.00000
     11       2.2405      0.00000
     12       2.6516      0.00000
     13       2.6660      0.00000
     14       2.7197      0.00000
     15       2.8196      0.00000
     16       2.8467      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.007  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.007   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027  -0.171   0.175
 -0.368   0.054   0.004   0.025  -0.026
 -0.027   0.004   0.000   0.002  -0.002
 -0.171   0.025   0.002   0.012  -0.012
  0.175  -0.026  -0.002  -0.012   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1453: real time      0.1453
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0866: real time      0.0866
    FORHAR:  cpu time      0.0119: real time      0.0119
    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       5.38611    -2.54018     5.00688    -1.25097     1.22142    -7.86361
  Hartree     8.77346     7.45960     8.71097    -0.20303     0.19826    -1.27632
  E(xc)      -5.49273    -5.60760    -5.49773    -0.01828     0.01789    -0.11519
  Local     -20.91154   -13.99034   -20.58099     1.08497    -1.05939     6.82026
  n-local    -4.90135    -4.61752    -4.88784     0.04517    -0.04411     0.28397
  augment     0.21851     0.23200     0.21917     0.00214    -0.00210     0.01352
  Kinetic    15.39205    18.99488    15.56312     0.57333    -0.55989     3.60485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.52575    -0.05942    -1.45668     0.23333    -0.22791     1.46749
  in kB      -2.44452    -0.09520    -2.33386     0.37383    -0.36516     2.35118
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.441      -0.095      -2.330       0.373      -0.366       2.355

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+02 -.194E+01 -.122E+02   -.126E+02 0.196E+01 0.123E+02   0.244E+01 -.379E+00 -.238E+01   -.311E-04 0.617E-05 -.293E-04
   -.125E+02 0.194E+01 0.122E+02   0.126E+02 -.196E+01 -.123E+02   -.244E+01 0.379E+00 0.238E+01   0.311E-04 -.617E-05 0.293E-04
 -----------------------------------------------------------------------------------------------
   -.153E-11 -.139E-10 -.808E-12   0.000E+00 0.000E+00 0.000E+00   0.690E-11 -.587E-11 -.382E-11   0.129E-11 0.109E-10 0.204E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67999      5.04970      5.31245         2.352037     -0.365353     -2.297251
      5.32001      4.95030      4.68755        -2.352037      0.365353      2.297251
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441808 eV

  energy  without entropy=       -6.48441808  energy(sigma->0) =       -6.48441808
 d Force =-0.1282882E-05[-0.428E-04, 0.402E-04]  d Energy =-0.6783334E-06-0.605E-06
 d Force = 0.1340905E-06[ 0.215E-03,-0.215E-03]  d Ewald  = 0.1439370E-06-0.985E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1393: 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  =        -6.484418  see above
  kinetic energy EKIN   =         0.002134
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.77 K)
  nose potential ES     =        -0.012274
  nose kinetic   EPS    =         0.011533
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483025 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0930: real time      0.0931
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0121: real time      0.0121
     LOOP+:  cpu time      1.1649: real time      1.1671


--------------------------------------- Ionic step      166  -------------------------------------------




--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0699
    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      0.1090: real time      0.1091
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3509: real time      0.3510

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1405390E-06  (-0.2198365E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.37901E-03    rms(broyden)= 0.37689E-03
  rms(prec ) = 0.48308E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281350
  -Hartree energ DENC   =       -24.94402935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598204
  PAW double counting   =        15.51618147      -15.55201048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704062
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441700 eV

  energy without entropy =       -6.48441700  energy(sigma->0) =       -6.48441700


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0518
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1265: real time      0.1266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8833874E-06  (-0.5270803E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281350
  -Hartree energ DENC   =       -24.94392940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596643
  PAW double counting   =        15.51611268      -15.55194119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712634
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441789 eV

  energy without entropy =       -6.48441789  energy(sigma->0) =       -6.48441789


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4153     alpha+bet : -0.0552

 val. band max:       -9.6585631693   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063348941   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522282752
 Fermi energy:        -9.5845762832

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2063      0.00000
      3      -0.1817      0.00000
      4       0.8880      0.00000
      5       0.9018      0.00000
      6       1.3293      0.00000
      7       1.3506      0.00000
      8       1.3919      0.00000
      9       1.7338      0.00000
     10       2.2290      0.00000
     11       2.2402      0.00000
     12       2.6519      0.00000
     13       2.6659      0.00000
     14       2.7195      0.00000
     15       2.8195      0.00000
     16       2.8463      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.339  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.027  -0.172   0.174
 -0.368   0.054   0.004   0.025  -0.025
 -0.027   0.004   0.000   0.002  -0.002
 -0.172   0.025   0.002   0.012  -0.012
  0.174  -0.025  -0.002  -0.012   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1414: real time      0.1414
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0976: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.30944    -2.54197     5.08535    -1.23933     1.22195    -7.86596
  Hartree     8.76076     7.45932     8.72399    -0.20114     0.19834    -1.27670
  E(xc)      -5.49381    -5.60762    -5.49659    -0.01812     0.01790    -0.11522
  Local     -20.84460   -13.98879   -20.64953     1.07488    -1.05985     6.82231
  n-local    -4.89861    -4.61746    -4.89065     0.04475    -0.04413     0.28406
  augment     0.21864     0.23200     0.21903     0.00212    -0.00210     0.01353
  Kinetic    15.42693    18.99571    15.52749     0.56800    -0.56013     3.60592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.51151    -0.05906    -1.47117     0.23116    -0.22801     1.46793
  in kB      -2.42171    -0.09462    -2.35707     0.37036    -0.36531     2.35188
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.419      -0.095      -2.354       0.370      -0.366       2.355

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+02 -.194E+01 -.123E+02   -.125E+02 0.195E+01 0.124E+02   0.243E+01 -.377E+00 -.239E+01   -.479E-04 0.909E-05 -.976E-05
   -.125E+02 0.194E+01 0.123E+02   0.125E+02 -.195E+01 -.124E+02   -.243E+01 0.377E+00 0.239E+01   0.479E-04 -.909E-05 0.976E-05
 -----------------------------------------------------------------------------------------------
   -.165E-11 -.370E-12 0.201E-11   0.000E+00 0.000E+00 0.000E+00   0.476E-11 0.345E-11 0.255E-11   0.157E-11 -.146E-12 -.218E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68151      5.04947      5.31403         2.340959     -0.363683     -2.308842
      5.31849      4.95053      4.68597        -2.340959      0.363683      2.308842
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441789 eV

  energy  without entropy=       -6.48441789  energy(sigma->0) =       -6.48441789
 d Force =-0.2336744E-05[-0.378E-04, 0.331E-04]  d Energy =-0.1885283E-06-0.215E-05
 d Force = 0.5524640E-07[ 0.191E-03,-0.190E-03]  d Ewald  = 0.5525018E-07-0.378E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484418  see above
  kinetic energy EKIN   =         0.001902
  kin. lattice  EKIN_LAT=         0.000000  (temperature   22.08 K)
  nose potential ES     =        -0.009338
  nose kinetic   EPS    =         0.008825
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483029 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0850: real time      0.0850
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      1.1524: real time      1.1545


--------------------------------------- Ionic step      167  -------------------------------------------




--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0481: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3428: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2043549E-08  (-0.1974126E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.36468E-03    rms(broyden)= 0.36270E-03
  rms(prec ) = 0.46504E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281352
  -Hartree energ DENC   =       -24.94405990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598677
  PAW double counting   =        15.51628576      -15.55211494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701464
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441701 eV

  energy without entropy =       -6.48441701  energy(sigma->0) =       -6.48441701


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8564568E-06  (-0.4860680E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281352
  -Hartree energ DENC   =       -24.94396808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597246
  PAW double counting   =        15.51613636      -15.55196520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709334
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441786 eV

  energy without entropy =       -6.48441786  energy(sigma->0) =       -6.48441786


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4156     alpha+bet : -0.0552

 val. band max:       -9.6585466716   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063313840   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522152877
 Fermi energy:        -9.5845613241

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1819      0.00000
      4       0.8879      0.00000
      5       0.9017      0.00000
      6       1.3289      0.00000
      7       1.3505      0.00000
      8       1.3917      0.00000
      9       1.7338      0.00000
     10       2.2284      0.00000
     11       2.2399      0.00000
     12       2.6520      0.00000
     13       2.6657      0.00000
     14       2.7192      0.00000
     15       2.8192      0.00000
     16       2.8460      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027  -0.172   0.173
 -0.368   0.054   0.004   0.025  -0.025
 -0.027   0.004   0.000   0.002  -0.002
 -0.172   0.025   0.002   0.012  -0.012
  0.173  -0.025  -0.002  -0.012   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0116: 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      0.0115: real time      0.0115
    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       5.23675    -2.54368     5.15974    -1.22829     1.22235    -7.86750
  Hartree     8.74871     7.45903     8.73631    -0.19935     0.19841    -1.27694
  E(xc)      -5.49486    -5.60765    -5.49553    -0.01796     0.01790    -0.11524
  Local     -20.78114   -13.98730   -20.71447     1.06531    -1.06019     6.82363
  n-local    -4.89601    -4.61740    -4.89331     0.04435    -0.04414     0.28411
  augment     0.21877     0.23201     0.21890     0.00210    -0.00210     0.01353
  Kinetic    15.45993    18.99647    15.49369     0.56294    -0.56031     3.60661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.49810    -0.05877    -1.48493     0.22910    -0.22808     1.46820
  in kB      -2.40022    -0.09416    -2.37912     0.36707    -0.36543     2.35231
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.397      -0.094      -2.376       0.367      -0.366       2.355

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+02 -.193E+01 -.123E+02   -.125E+02 0.194E+01 0.124E+02   0.242E+01 -.376E+00 -.241E+01   -.370E-04 0.748E-05 -.162E-04
   -.124E+02 0.193E+01 0.123E+02   0.125E+02 -.194E+01 -.124E+02   -.242E+01 0.376E+00 0.241E+01   0.370E-04 -.748E-05 0.162E-04
 -----------------------------------------------------------------------------------------------
   -.567E-12 -.442E-11 0.901E-12   0.000E+00 0.000E+00 0.000E+00   -.119E-11 0.357E-11 0.370E-11   0.250E-12 0.300E-11 -.597E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68295      5.04926      5.31552         2.330351     -0.362084     -2.319784
      5.31705      4.95074      4.68448        -2.330351      0.362084      2.319784
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441786 eV

  energy  without entropy=       -6.48441786  energy(sigma->0) =       -6.48441786
 d Force =-0.2107515E-05[-0.341E-04, 0.298E-04]  d Energy =-0.2488702E-07-0.208E-05
 d Force =-0.1112627E-07[ 0.171E-03,-0.171E-03]  d Ewald  =-0.1112207E-07-0.420E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484418  see above
  kinetic energy EKIN   =         0.001722
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.98 K)
  nose potential ES     =        -0.006796
  nose kinetic   EPS    =         0.006460
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483032 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.1323: real time      1.1349


--------------------------------------- Ionic step      168  -------------------------------------------




--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    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      0.1026: real time      0.1026
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3441

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2425013E-06  (-0.1801407E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.34317E-03    rms(broyden)= 0.34122E-03
  rms(prec ) = 0.43821E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281358
  -Hartree energ DENC   =       -24.94404492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598447
  PAW double counting   =        15.51626352      -15.55209257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702776
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441725 eV

  energy without entropy =       -6.48441725  energy(sigma->0) =       -6.48441725


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1252: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8084791E-06  (-0.4359076E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281358
  -Hartree energ DENC   =       -24.94401124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597857
  PAW double counting   =        15.51620906      -15.55203803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705643
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441806 eV

  energy without entropy =       -6.48441806  energy(sigma->0) =       -6.48441806


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4157     alpha+bet : -0.0552

 val. band max:       -9.6585282134   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063403941   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521878193
 Fermi energy:        -9.5845436377

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1821      0.00000
      4       0.8878      0.00000
      5       0.9015      0.00000
      6       1.3287      0.00000
      7       1.3504      0.00000
      8       1.3916      0.00000
      9       1.7340      0.00000
     10       2.2280      0.00000
     11       2.2397      0.00000
     12       2.6520      0.00000
     13       2.6656      0.00000
     14       2.7188      0.00000
     15       2.8190      0.00000
     16       2.8459      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027  -0.173   0.172
 -0.368   0.054   0.004   0.025  -0.025
 -0.027   0.004   0.000   0.002  -0.002
 -0.173   0.025   0.002   0.012  -0.012
  0.172  -0.025  -0.002  -0.012   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1371: real time      0.1372
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0133
    STRESS:  cpu time      0.0837: real time      0.0837
    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       5.16731    -2.54531     5.23080    -1.21775     1.22263    -7.86834
  Hartree     8.73720     7.45876     8.74807    -0.19764     0.19845    -1.27708
  E(xc)      -5.49587    -5.60768    -5.49452    -0.01780     0.01791    -0.11525
  Local     -20.72051   -13.98587   -20.77650     1.05616    -1.06043     6.82435
  n-local    -4.89352    -4.61734    -4.89585     0.04397    -0.04415     0.28414
  augment     0.21890     0.23201     0.21878     0.00209    -0.00210     0.01353
  Kinetic    15.49145    18.99720    15.46140     0.55811    -0.56044     3.60699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.48528    -0.05848    -1.49808     0.22714    -0.22813     1.46834
  in kB      -2.37969    -0.09370    -2.40019     0.36393    -0.36550     2.35255
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.377      -0.094      -2.398       0.364      -0.366       2.355

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.192E+01 -.124E+02   -.124E+02 0.193E+01 0.125E+02   0.241E+01 -.374E+00 -.242E+01   -.257E-04 0.578E-05 -.230E-04
   -.123E+02 0.192E+01 0.124E+02   0.124E+02 -.193E+01 -.125E+02   -.241E+01 0.374E+00 0.242E+01   0.257E-04 -.578E-05 0.230E-04
 -----------------------------------------------------------------------------------------------
   0.712E-12 -.177E-10 -.156E-11   0.000E+00 0.000E+00 0.000E+00   0.376E-11 -.341E-11 0.235E-11   -.137E-12 0.107E-10 0.193E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68433      5.04905      5.31693         2.320196     -0.360551     -2.330179
      5.31567      4.95095      4.68307        -2.320196      0.360551      2.330179
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441806 eV

  energy  without entropy=       -6.48441806  energy(sigma->0) =       -6.48441806
 d Force =-0.1957875E-05[-0.311E-04, 0.271E-04]  d Energy = 0.1945236E-06-0.215E-05
 d Force =-0.6835354E-07[ 0.156E-03,-0.156E-03]  d Ewald  =-0.6835162E-07-0.192E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1369: real time      0.1369


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484418  see above
  kinetic energy EKIN   =         0.001583
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.37 K)
  nose potential ES     =        -0.004651
  nose kinetic   EPS    =         0.004452
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483035 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      0.0833: 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      1.1335: real time      1.1355


--------------------------------------- Ionic step      169  -------------------------------------------




--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3441

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3351912E-06  (-0.1668548E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.32862E-03    rms(broyden)= 0.32674E-03
  rms(prec ) = 0.41973E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281370
  -Hartree energ DENC   =       -24.94403216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598224
  PAW double counting   =        15.51622118      -15.55205016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703881
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441758 eV

  energy without entropy =       -6.48441758  energy(sigma->0) =       -6.48441758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7591213E-06  (-0.4036703E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281370
  -Hartree energ DENC   =       -24.94401944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597981
  PAW double counting   =        15.51619659      -15.55202556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704987
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441834 eV

  energy without entropy =       -6.48441834  energy(sigma->0) =       -6.48441834


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4157     alpha+bet : -0.0552

 val. band max:       -9.6585249349   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063459753   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521789596
 Fermi energy:        -9.5845399629

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1820      0.00000
      4       0.8878      0.00000
      5       0.9013      0.00000
      6       1.3289      0.00000
      7       1.3503      0.00000
      8       1.3916      0.00000
      9       1.7345      0.00000
     10       2.2278      0.00000
     11       2.2398      0.00000
     12       2.6522      0.00000
     13       2.6656      0.00000
     14       2.7185      0.00000
     15       2.8190      0.00000
     16       2.8460      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027  -0.174   0.172
 -0.368   0.054   0.004   0.025  -0.025
 -0.027   0.004   0.000   0.002  -0.002
 -0.174   0.025   0.002   0.012  -0.012
  0.172  -0.025  -0.002  -0.012   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1340: real time      0.1340
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0845: real time      0.0845
    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       5.10048    -2.54688     5.29921    -1.20759     1.22280    -7.86856
  Hartree     8.72613     7.45850     8.75941    -0.19599     0.19848    -1.27711
  E(xc)      -5.49683    -5.60770    -5.49353    -0.01765     0.01791    -0.11525
  Local     -20.66216   -13.98450   -20.83622     1.04736    -1.06059     6.82454
  n-local    -4.89112    -4.61728    -4.89830     0.04360    -0.04416     0.28415
  augment     0.21901     0.23201     0.21865     0.00207    -0.00209     0.01353
  Kinetic    15.52182    18.99791    15.43032     0.55346    -0.56052     3.60708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.47293    -0.05819    -1.51072     0.22526    -0.22816     1.46838
  in kB      -2.35989    -0.09324    -2.42044     0.36090    -0.36555     2.35261
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.358      -0.093      -2.418       0.361      -0.366       2.355

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.123E+02 -.191E+01 -.124E+02   -.124E+02 0.192E+01 0.125E+02   0.240E+01 -.372E+00 -.243E+01   -.243E-04 0.561E-05 -.212E-04
   -.123E+02 0.191E+01 0.124E+02   0.124E+02 -.192E+01 -.125E+02   -.240E+01 0.372E+00 0.243E+01   0.243E-04 -.561E-05 0.212E-04
 -----------------------------------------------------------------------------------------------
   0.569E-11 -.210E-10 -.713E-11   0.000E+00 0.000E+00 0.000E+00   0.664E-11 -.171E-11 -.361E-11   -.398E-11 0.183E-10 0.460E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68567      5.04885      5.31829         2.310370     -0.359066     -2.340149
      5.31433      4.95115      4.68171        -2.310370      0.359066      2.340149
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441834 eV

  energy  without entropy=       -6.48441834  energy(sigma->0) =       -6.48441834
 d Force =-0.1813540E-05[-0.288E-04, 0.252E-04]  d Energy = 0.2858334E-06-0.210E-05
 d Force =-0.1190720E-06[ 0.145E-03,-0.145E-03]  d Ewald  =-0.1190712E-06-0.819E-12
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484418  see above
  kinetic energy EKIN   =         0.001477
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.14 K)
  nose potential ES     =        -0.002906
  nose kinetic   EPS    =         0.002809
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483038 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      0.0834: 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      1.1312: real time      1.1331


--------------------------------------- Ionic step      170  -------------------------------------------




--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3190690E-06  (-0.1569687E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.31835E-03    rms(broyden)= 0.31655E-03
  rms(prec ) = 0.40675E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281387
  -Hartree energ DENC   =       -24.94403371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598211
  PAW double counting   =        15.51619449      -15.55202350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703760
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441790 eV

  energy without entropy =       -6.48441790  energy(sigma->0) =       -6.48441790


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1245: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7134800E-06  (-0.3868651E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281387
  -Hartree energ DENC   =       -24.94402769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598094
  PAW double counting   =        15.51616827      -15.55199728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704315
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441862 eV

  energy without entropy =       -6.48441862  energy(sigma->0) =       -6.48441862


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4155     alpha+bet : -0.0552

 val. band max:       -9.6585215742   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063493569   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521722174
 Fermi energy:        -9.5845353788

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1819      0.00000
      4       0.8879      0.00000
      5       0.9012      0.00000
      6       1.3292      0.00000
      7       1.3505      0.00000
      8       1.3917      0.00000
      9       1.7350      0.00000
     10       2.2278      0.00000
     11       2.2400      0.00000
     12       2.6524      0.00000
     13       2.6656      0.00000
     14       2.7184      0.00000
     15       2.8193      0.00000
     16       2.8462      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.008
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.008  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.027  -0.175   0.171
 -0.368   0.054   0.004   0.026  -0.025
 -0.027   0.004   0.000   0.002  -0.002
 -0.175   0.026   0.002   0.012  -0.012
  0.171  -0.025  -0.002  -0.012   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1354: real time      0.1354
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.03565    -2.54840     5.36556    -1.19774     1.22289    -7.86823
  Hartree     8.71539     7.45824     8.77040    -0.19439     0.19849    -1.27706
  E(xc)      -5.49777    -5.60773    -5.49258    -0.01751     0.01791    -0.11525
  Local     -20.60556   -13.98317   -20.89415     1.03881    -1.06066     6.82426
  n-local    -4.88880    -4.61722    -4.90068     0.04325    -0.04416     0.28414
  augment     0.21912     0.23201     0.21854     0.00206    -0.00209     0.01353
  Kinetic    15.55127    18.99860    15.40018     0.54894    -0.56056     3.60693
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.46095    -0.05792    -1.52299     0.22342    -0.22817     1.46831
  in kB      -2.34070    -0.09279    -2.44010     0.35796    -0.36558     2.35250
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.338      -0.093      -2.438       0.358      -0.366       2.355

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.122E+02 -.190E+01 -.125E+02   -.123E+02 0.192E+01 0.126E+02   0.239E+01 -.371E+00 -.244E+01   -.226E-04 0.517E-05 -.212E-04
   -.122E+02 0.190E+01 0.125E+02   0.123E+02 -.192E+01 -.126E+02   -.239E+01 0.371E+00 0.244E+01   0.226E-04 -.517E-05 0.212E-04
 -----------------------------------------------------------------------------------------------
   0.325E-11 -.397E-10 -.338E-11   0.000E+00 0.000E+00 0.000E+00   0.104E-10 -.660E-11 0.667E-11   0.123E-11 0.361E-10 0.450E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68697      5.04865      5.31960         2.300790     -0.357617     -2.349783
      5.31303      4.95135      4.68040        -2.300790      0.357617      2.349783
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441862 eV

  energy  without entropy=       -6.48441862  energy(sigma->0) =       -6.48441862
 d Force =-0.1733247E-05[-0.271E-04, 0.237E-04]  d Energy = 0.2734277E-06-0.201E-05
 d Force =-0.1654252E-06[ 0.136E-03,-0.136E-03]  d Ewald  =-0.1654230E-06-0.221E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484419  see above
  kinetic energy EKIN   =         0.001401
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.25 K)
  nose potential ES     =        -0.001561
  nose kinetic   EPS    =         0.001539
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483040 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.1322: real time      1.1341


--------------------------------------- Ionic step      171  -------------------------------------------




--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3456

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2498562E-06  (-0.1499960E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.31172E-03    rms(broyden)= 0.30997E-03
  rms(prec ) = 0.39804E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281408
  -Hartree energ DENC   =       -24.94403174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598156
  PAW double counting   =        15.51615882      -15.55198781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703949
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441815 eV

  energy without entropy =       -6.48441815  energy(sigma->0) =       -6.48441815


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: 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) :-0.6730137E-06  (-0.3703623E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281408
  -Hartree energ DENC   =       -24.94402790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598083
  PAW double counting   =        15.51612677      -15.55195578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704324
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441883 eV

  energy without entropy =       -6.48441883  energy(sigma->0) =       -6.48441883


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4153     alpha+bet : -0.0552

 val. band max:       -9.6585216213   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063514057   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521702156
 Fermi energy:        -9.5845338523

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1817      0.00000
      4       0.8879      0.00000
      5       0.9011      0.00000
      6       1.3296      0.00000
      7       1.3507      0.00000
      8       1.3919      0.00000
      9       1.7356      0.00000
     10       2.2278      0.00000
     11       2.2404      0.00000
     12       2.6526      0.00000
     13       2.6657      0.00000
     14       2.7182      0.00000
     15       2.8197      0.00000
     16       2.8465      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026  -0.175   0.170
 -0.368   0.054   0.004   0.026  -0.025
 -0.026   0.004   0.000   0.002  -0.002
 -0.175   0.026   0.002   0.012  -0.012
  0.170  -0.025  -0.002  -0.012   0.012


------------------------ 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      0.0119: 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       4.97229    -2.54989     5.43041    -1.18810     1.22289    -7.86739
  Hartree     8.70489     7.45800     8.78115    -0.19283     0.19849    -1.27692
  E(xc)      -5.49868    -5.60775    -5.49164    -0.01737     0.01791    -0.11523
  Local     -20.55024   -13.98187   -20.95077     1.03045    -1.06066     6.82353
  n-local    -4.88653    -4.61717    -4.90300     0.04290    -0.04416     0.28411
  augment     0.21923     0.23201     0.21842     0.00204    -0.00209     0.01353
  Kinetic    15.58006    18.99928    15.37071     0.54453    -0.56056     3.60654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.44923    -0.05764    -1.53499     0.22162    -0.22817     1.46815
  in kB      -2.32193    -0.09235    -2.45932     0.35508    -0.36557     2.35224
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.320      -0.092      -2.457       0.355      -0.366       2.354

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.122E+02 -.190E+01 -.126E+02   -.123E+02 0.191E+01 0.126E+02   0.238E+01 -.369E+00 -.245E+01   -.228E-04 0.509E-05 -.204E-04
   -.122E+02 0.190E+01 0.126E+02   0.123E+02 -.191E+01 -.126E+02   -.238E+01 0.369E+00 0.245E+01   0.228E-04 -.509E-05 0.204E-04
 -----------------------------------------------------------------------------------------------
   0.351E-11 -.746E-10 -.102E-10   0.000E+00 0.000E+00 0.000E+00   0.638E-11 -.180E-10 0.145E-11   -.419E-12 0.653E-10 0.795E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68825      5.04845      5.32088         2.291388     -0.356194     -2.359164
      5.31175      4.95155      4.67912        -2.291388      0.356194      2.359164
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441883 eV

  energy  without entropy=       -6.48441883  energy(sigma->0) =       -6.48441883
 d Force =-0.1689086E-05[-0.260E-04, 0.226E-04]  d Energy = 0.2093899E-06-0.190E-05
 d Force =-0.2092123E-06[ 0.130E-03,-0.130E-03]  d Ewald  =-0.2092113E-06-0.101E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484419  see above
  kinetic energy EKIN   =         0.001349
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.65 K)
  nose potential ES     =        -0.000618
  nose kinetic   EPS    =         0.000646
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483042 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.1333: real time      1.1353


--------------------------------------- Ionic step      172  -------------------------------------------




--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3445

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1561228E-06  (-0.1455711E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.30757E-03    rms(broyden)= 0.30585E-03
  rms(prec ) = 0.39243E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281433
  -Hartree energ DENC   =       -24.94403216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598143
  PAW double counting   =        15.51612430      -15.55195330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703935
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441831 eV

  energy without entropy =       -6.48441831  energy(sigma->0) =       -6.48441831


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6437545E-06  (-0.3583878E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281433
  -Hartree energ DENC   =       -24.94402768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598067
  PAW double counting   =        15.51608536      -15.55191438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704369
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441895 eV

  energy without entropy =       -6.48441895  energy(sigma->0) =       -6.48441895


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4151     alpha+bet : -0.0552

 val. band max:       -9.6585218429   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063509038   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521709391
 Fermi energy:        -9.5845325707

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2064      0.00000
      3      -0.1814      0.00000
      4       0.8880      0.00000
      5       0.9010      0.00000
      6       1.3299      0.00000
      7       1.3509      0.00000
      8       1.3921      0.00000
      9       1.7362      0.00000
     10       2.2279      0.00000
     11       2.2407      0.00000
     12       2.6528      0.00000
     13       2.6657      0.00000
     14       2.7181      0.00000
     15       2.8201      0.00000
     16       2.8467      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026  -0.176   0.170
 -0.368   0.054   0.004   0.026  -0.025
 -0.026   0.004   0.000   0.002  -0.002
 -0.176   0.026   0.002   0.012  -0.012
  0.170  -0.025  -0.002  -0.012   0.011


------------------------ 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      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.90988    -2.55136     5.49429    -1.17861     1.22281    -7.86606
  Hartree     8.69454     7.45775     8.79173    -0.19129     0.19848    -1.27670
  E(xc)      -5.49959    -5.60777    -5.49071    -0.01723     0.01791    -0.11521
  Local     -20.49574   -13.98058   -21.00655     1.02222    -1.06059     6.82237
  n-local    -4.88430    -4.61712    -4.90529     0.04256    -0.04416     0.28406
  augment     0.21934     0.23201     0.21830     0.00203    -0.00209     0.01352
  Kinetic    15.60843    18.99995    15.34168     0.54018    -0.56052     3.60593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.43769    -0.05737    -1.54681     0.21985    -0.22816     1.46790
  in kB      -2.30344    -0.09191    -2.47826     0.35225    -0.36555     2.35184
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.301      -0.092      -2.476       0.352      -0.366       2.354

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.121E+02 -.189E+01 -.126E+02   -.122E+02 0.190E+01 0.127E+02   0.237E+01 -.368E+00 -.246E+01   -.230E-04 0.506E-05 -.199E-04
   -.121E+02 0.189E+01 0.126E+02   0.122E+02 -.190E+01 -.127E+02   -.237E+01 0.368E+00 0.246E+01   0.230E-04 -.506E-05 0.199E-04
 -----------------------------------------------------------------------------------------------
   0.196E-11 -.120E-09 -.107E-10   0.000E+00 0.000E+00 0.000E+00   -.405E-11 -.216E-10 -.393E-11   0.328E-11 0.102E-09 0.109E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68951      5.04826      5.32213         2.282088     -0.354784     -2.368370
      5.31049      4.95174      4.67787        -2.282088      0.354784      2.368370
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441895 eV

  energy  without entropy=       -6.48441895  energy(sigma->0) =       -6.48441895
 d Force =-0.1665656E-05[-0.252E-04, 0.219E-04]  d Energy = 0.1268636E-06-0.179E-05
 d Force =-0.2520018E-06[ 0.126E-03,-0.126E-03]  d Ewald  =-0.2520034E-06 0.161E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484419  see above
  kinetic energy EKIN   =         0.001319
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.31 K)
  nose potential ES     =        -0.000079
  nose kinetic   EPS    =         0.000134
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483044 eV

  maximum distance moved by ions :      0.18E-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      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1316: real time      1.1338


--------------------------------------- Ionic step      173  -------------------------------------------




--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    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      0.1027: real time      0.1028
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3424: real time      0.3425

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5900411E-07  (-0.1434916E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.30576E-03    rms(broyden)= 0.30405E-03
  rms(prec ) = 0.38980E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281462
  -Hartree energ DENC   =       -24.94403252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598137
  PAW double counting   =        15.51608231      -15.55191131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703927
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441837 eV

  energy without entropy =       -6.48441837  energy(sigma->0) =       -6.48441837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6198177E-06  (-0.3517036E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281462
  -Hartree energ DENC   =       -24.94402702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598047
  PAW double counting   =        15.51604032      -15.55186932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704449
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441899 eV

  energy without entropy =       -6.48441899  energy(sigma->0) =       -6.48441899


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4149     alpha+bet : -0.0552

 val. band max:       -9.6585222441   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063480285   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521742156
 Fermi energy:        -9.5845317126

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1813      0.00000
      4       0.8881      0.00000
      5       0.9009      0.00000
      6       1.3302      0.00000
      7       1.3512      0.00000
      8       1.3923      0.00000
      9       1.7368      0.00000
     10       2.2279      0.00000
     11       2.2410      0.00000
     12       2.6531      0.00000
     13       2.6658      0.00000
     14       2.7180      0.00000
     15       2.8205      0.00000
     16       2.8469      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026  -0.177   0.169
 -0.368   0.054   0.004   0.026  -0.025
 -0.026   0.004   0.000   0.002  -0.002
 -0.177   0.026   0.002   0.012  -0.012
  0.169  -0.025  -0.002  -0.012   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0846: real time      0.0846
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.84793    -2.55282     5.55770    -1.16918     1.22266    -7.86425
  Hartree     8.68427     7.45751     8.80225    -0.18976     0.19846    -1.27641
  E(xc)      -5.50048    -5.60779    -5.48979    -0.01709     0.01791    -0.11518
  Local     -20.44164   -13.97931   -21.06192     1.01404    -1.06046     6.82080
  n-local    -4.88208    -4.61706    -4.90756     0.04222    -0.04415     0.28399
  augment     0.21944     0.23202     0.21819     0.00201    -0.00209     0.01352
  Kinetic    15.63659    19.00061    15.31285     0.53586    -0.56045     3.60509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.42623    -0.05710    -1.55855     0.21810    -0.22813     1.46756
  in kB      -2.28507    -0.09148    -2.49707     0.34943    -0.36550     2.35129
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.283      -0.091      -2.495       0.349      -0.366       2.353

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.121E+02 -.188E+01 -.126E+02   -.122E+02 0.189E+01 0.127E+02   0.236E+01 -.367E+00 -.247E+01   -.233E-04 0.506E-05 -.197E-04
   -.121E+02 0.188E+01 0.126E+02   0.122E+02 -.189E+01 -.127E+02   -.236E+01 0.367E+00 0.247E+01   0.233E-04 -.506E-05 0.197E-04
 -----------------------------------------------------------------------------------------------
   -.398E-12 -.212E-09 -.194E-10   0.000E+00 0.000E+00 0.000E+00   0.277E-11 -.377E-10 -.152E-11   0.516E-11 0.167E-09 0.166E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69078      5.04807      5.32337         2.272816     -0.353378     -2.377477
      5.30922      4.95193      4.67663        -2.272816      0.353378      2.377477
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441899 eV

  energy  without entropy=       -6.48441899  energy(sigma->0) =       -6.48441899
 d Force =-0.1667033E-05[-0.249E-04, 0.216E-04]  d Energy = 0.3506732E-07-0.170E-05
 d Force =-0.2952269E-06[ 0.124E-03,-0.125E-03]  d Ewald  =-0.2952257E-06-0.121E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484419  see above
  kinetic energy EKIN   =         0.001311
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.21 K)
  nose potential ES     =         0.000057
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483046 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.1327: real time      1.1347


--------------------------------------- Ionic step      174  -------------------------------------------




--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    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      0.1045: real time      0.1047
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3454: real time      0.3457

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4535018E-07  (-0.1436637E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.30632E-03    rms(broyden)= 0.30462E-03
  rms(prec ) = 0.39020E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281496
  -Hartree energ DENC   =       -24.94403224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598126
  PAW double counting   =        15.51603238      -15.55186138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441832 eV

  energy without entropy =       -6.48441832  energy(sigma->0) =       -6.48441832


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6072462E-06  (-0.3501641E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281496
  -Hartree energ DENC   =       -24.94402464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598003
  PAW double counting   =        15.51598983      -15.55181882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704671
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441893 eV

  energy without entropy =       -6.48441893  energy(sigma->0) =       -6.48441893


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4147     alpha+bet : -0.0552

 val. band max:       -9.6585233567   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063425188   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521808379
 Fermi energy:        -9.5845318758

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1811      0.00000
      4       0.8881      0.00000
      5       0.9009      0.00000
      6       1.3304      0.00000
      7       1.3514      0.00000
      8       1.3924      0.00000
      9       1.7373      0.00000
     10       2.2279      0.00000
     11       2.2412      0.00000
     12       2.6533      0.00000
     13       2.6658      0.00000
     14       2.7179      0.00000
     15       2.8208      0.00000
     16       2.8471      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026  -0.177   0.168
 -0.368   0.054   0.004   0.026  -0.025
 -0.026   0.004   0.000   0.002  -0.002
 -0.177   0.026   0.002   0.013  -0.012
  0.168  -0.025  -0.002  -0.012   0.011


------------------------ 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      0.0837
    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       4.78595    -2.55428     5.62114    -1.15974     1.22243    -7.86195
  Hartree     8.67400     7.45727     8.81276    -0.18823     0.19842    -1.27603
  E(xc)      -5.50138    -5.60781    -5.48887    -0.01696     0.01790    -0.11515
  Local     -20.38752   -13.97803   -21.11732     1.00586    -1.06025     6.81880
  n-local    -4.87986    -4.61701    -4.90983     0.04188    -0.04414     0.28391
  augment     0.21954     0.23202     0.21808     0.00200    -0.00209     0.01351
  Kinetic    15.66476    19.00127    15.28401     0.53153    -0.56034     3.60403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.41476    -0.05683    -1.57029     0.21634    -0.22808     1.46713
  in kB      -2.26670    -0.09104    -2.51589     0.34661    -0.36543     2.35060
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.265      -0.091      -2.514       0.346      -0.366       2.353

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.120E+02 -.187E+01 -.127E+02   -.121E+02 0.189E+01 0.128E+02   0.235E+01 -.365E+00 -.248E+01   -.240E-04 0.512E-05 -.195E-04
   -.120E+02 0.187E+01 0.127E+02   0.121E+02 -.189E+01 -.128E+02   -.235E+01 0.365E+00 0.248E+01   0.240E-04 -.512E-05 0.195E-04
 -----------------------------------------------------------------------------------------------
   -.713E-11 -.326E-09 -.190E-10   0.000E+00 0.000E+00 0.000E+00   -.410E-12 -.573E-10 -.194E-11   0.138E-10 0.250E-09 0.209E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69204      5.04788      5.32461         2.263500     -0.351963     -2.386555
      5.30796      4.95212      4.67539        -2.263500      0.351963      2.386555
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441893 eV

  energy  without entropy=       -6.48441893  energy(sigma->0) =       -6.48441893
 d Force =-0.1696152E-05[-0.250E-04, 0.216E-04]  d Energy =-0.5792169E-07-0.164E-05
 d Force =-0.3402657E-06[ 0.124E-03,-0.125E-03]  d Ewald  =-0.3402669E-06 0.124E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484419  see above
  kinetic energy EKIN   =         0.001323
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.35 K)
  nose potential ES     =        -0.000211
  nose kinetic   EPS    =         0.000259
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483048 eV

  maximum distance moved by ions :      0.18E-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      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1332: real time      1.1353


--------------------------------------- Ionic step      175  -------------------------------------------




--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1673641E-06  (-0.1460969E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.30935E-03    rms(broyden)= 0.30764E-03
  rms(prec ) = 0.39372E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281536
  -Hartree energ DENC   =       -24.94403232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598126
  PAW double counting   =        15.51597611      -15.55180511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703988
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441816 eV

  energy without entropy =       -6.48441816  energy(sigma->0) =       -6.48441816


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0496
    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      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6047977E-06  (-0.3536785E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281536
  -Hartree energ DENC   =       -24.94402118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597943
  PAW double counting   =        15.51593182      -15.55176079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704983
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441876 eV

  energy without entropy =       -6.48441876  energy(sigma->0) =       -6.48441876


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4146     alpha+bet : -0.0552

 val. band max:       -9.6585249164   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063333362   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4521915802
 Fermi energy:        -9.5845328111

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1810      0.00000
      4       0.8881      0.00000
      5       0.9008      0.00000
      6       1.3305      0.00000
      7       1.3517      0.00000
      8       1.3925      0.00000
      9       1.7377      0.00000
     10       2.2278      0.00000
     11       2.2413      0.00000
     12       2.6535      0.00000
     13       2.6658      0.00000
     14       2.7178      0.00000
     15       2.8211      0.00000
     16       2.8472      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026  -0.178   0.167
 -0.368   0.054   0.004   0.026  -0.024
 -0.026   0.004   0.000   0.002  -0.002
 -0.178   0.026   0.002   0.013  -0.012
  0.167  -0.024  -0.002  -0.012   0.011


------------------------ 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      0.0850: real time      0.0850
    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       4.72347    -2.55575     5.68509    -1.15023     1.22211    -7.85913
  Hartree     8.66364     7.45702     8.82337    -0.18668     0.19837    -1.27557
  E(xc)      -5.50229    -5.60783    -5.48794    -0.01682     0.01790    -0.11511
  Local     -20.33296   -13.97675   -21.17316     0.99761    -1.05998     6.81635
  n-local    -4.87762    -4.61696    -4.91213     0.04153    -0.04413     0.28381
  augment     0.21965     0.23202     0.21796     0.00198    -0.00209     0.01351
  Kinetic    15.69317    19.00195    15.25493     0.52717    -0.56020     3.60274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.40320    -0.05655    -1.58214     0.21456    -0.22803     1.46660
  in kB      -2.24817    -0.09060    -2.53486     0.34376    -0.36534     2.34975
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.246      -0.091      -2.533       0.343      -0.366       2.352

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.120E+02 -.187E+01 -.127E+02   -.121E+02 0.188E+01 0.128E+02   0.234E+01 -.364E+00 -.248E+01   -.250E-04 0.524E-05 -.194E-04
   -.120E+02 0.187E+01 0.127E+02   0.121E+02 -.188E+01 -.128E+02   -.234E+01 0.364E+00 0.248E+01   0.250E-04 -.524E-05 0.194E-04
 -----------------------------------------------------------------------------------------------
   -.798E-11 -.570E-09 -.154E-10   0.000E+00 0.000E+00 0.000E+00   -.173E-11 -.107E-09 0.855E-11   0.235E-10 0.417E-09 0.261E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69332      5.04769      5.32585         2.254067     -0.350529     -2.395676
      5.30668      4.95231      4.67415        -2.254067      0.350529      2.395676
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441876 eV

  energy  without entropy=       -6.48441876  energy(sigma->0) =       -6.48441876
 d Force =-0.1754778E-05[-0.254E-04, 0.219E-04]  d Energy =-0.1698126E-06-0.158E-05
 d Force =-0.3885229E-06[ 0.126E-03,-0.127E-03]  d Ewald  =-0.3983656E-06 0.984E-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  =        -6.484419  see above
  kinetic energy EKIN   =         0.001356
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.73 K)
  nose potential ES     =        -0.000882
  nose kinetic   EPS    =         0.000896
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483049 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0864: real time      0.0865
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1363: real time      1.1383


--------------------------------------- Ionic step      176  -------------------------------------------




--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0695
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3459: real time      0.3459

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2760439E-06  (-0.1509037E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.31486E-03    rms(broyden)= 0.31311E-03
  rms(prec ) = 0.40036E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281580
  -Hartree energ DENC   =       -24.94403259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598131
  PAW double counting   =        15.51591271      -15.55174171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703983
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441788 eV

  energy without entropy =       -6.48441788  energy(sigma->0) =       -6.48441788


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0479: real time      0.0479
     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) :-0.6111661E-06  (-0.3629037E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281580
  -Hartree energ DENC   =       -24.94401550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597851
  PAW double counting   =        15.51586157      -15.55169051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705479
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441849 eV

  energy without entropy =       -6.48441849  energy(sigma->0) =       -6.48441849


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4145     alpha+bet : -0.0552

 val. band max:       -9.6585273949   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063203178   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522070771
 Fermi energy:        -9.5845350011

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1809      0.00000
      4       0.8882      0.00000
      5       0.9007      0.00000
      6       1.3305      0.00000
      7       1.3519      0.00000
      8       1.3926      0.00000
      9       1.7381      0.00000
     10       2.2277      0.00000
     11       2.2414      0.00000
     12       2.6538      0.00000
     13       2.6658      0.00000
     14       2.7177      0.00000
     15       2.8213      0.00000
     16       2.8472      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026  -0.179   0.167
 -0.368   0.054   0.004   0.026  -0.024
 -0.026   0.004   0.000   0.002  -0.002
 -0.179   0.026   0.002   0.013  -0.012
  0.167  -0.024  -0.002  -0.012   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1425: real time      0.1425
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0960: real time      0.0960
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.66000    -2.55725     5.75006    -1.14056     1.22171    -7.85575
  Hartree     8.65312     7.45678     8.83414    -0.18511     0.19830    -1.27503
  E(xc)      -5.50322    -5.60785    -5.48699    -0.01667     0.01789    -0.11505
  Local     -20.27753   -13.97544   -21.22991     0.98922    -1.05963     6.81342
  n-local    -4.87535    -4.61690    -4.91445     0.04118    -0.04412     0.28368
  augment     0.21975     0.23203     0.21785     0.00196    -0.00209     0.01350
  Kinetic    15.72204    19.00263    15.22539     0.52273    -0.56001     3.60119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.39144    -0.05627    -1.59417     0.21275    -0.22795     1.46596
  in kB      -2.22934    -0.09015    -2.55415     0.34087    -0.36522     2.34874
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.227      -0.090      -2.552       0.341      -0.366       2.351

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.119E+02 -.186E+01 -.128E+02   -.120E+02 0.187E+01 0.129E+02   0.233E+01 -.362E+00 -.249E+01   -.265E-04 0.548E-05 -.190E-04
   -.119E+02 0.186E+01 0.128E+02   0.120E+02 -.187E+01 -.129E+02   -.233E+01 0.362E+00 0.249E+01   0.265E-04 -.548E-05 0.190E-04
 -----------------------------------------------------------------------------------------------
   -.541E-10 -.939E-09 -.537E-11   0.000E+00 0.000E+00 0.000E+00   -.115E-10 -.173E-09 0.512E-11   0.660E-10 0.688E-09 0.264E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69463      5.04749      5.32710         2.244440     -0.349065     -2.404909
      5.30537      4.95251      4.67290        -2.244440      0.349065      2.404909
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441849 eV

  energy  without entropy=       -6.48441849  energy(sigma->0) =       -6.48441849
 d Force =-0.1844445E-05[-0.263E-04, 0.226E-04]  d Energy =-0.2696755E-06-0.157E-05
 d Force =-0.4414860E-06[ 0.130E-03,-0.131E-03]  d Ewald  =-0.4414893E-06 0.332E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484418  see above
  kinetic energy EKIN   =         0.001411
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.38 K)
  nose potential ES     =        -0.001956
  nose kinetic   EPS    =         0.001913
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483050 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      0.0911: real time      0.0911
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1496: real time      1.1518


--------------------------------------- Ionic step      177  -------------------------------------------




--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1102
    MIXING:  cpu time      0.0963: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3479: real time      0.3481

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4040057E-06  (-0.1583121E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.32280E-03    rms(broyden)= 0.32101E-03
  rms(prec ) = 0.41011E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281631
  -Hartree energ DENC   =       -24.94403351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598150
  PAW double counting   =        15.51584293      -15.55167195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703919
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441748 eV

  energy without entropy =       -6.48441748  energy(sigma->0) =       -6.48441748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0267: real time      0.0267
       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) :-0.6294918E-06  (-0.3789804E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281631
  -Hartree energ DENC   =       -24.94400834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597739
  PAW double counting   =        15.51577781      -15.55160672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706098
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441810 eV

  energy without entropy =       -6.48441810  energy(sigma->0) =       -6.48441810


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4145     alpha+bet : -0.0552

 val. band max:       -9.6585304892   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063033239   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522271654
 Fermi energy:        -9.5845381448

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1809      0.00000
      4       0.8882      0.00000
      5       0.9006      0.00000
      6       1.3304      0.00000
      7       1.3521      0.00000
      8       1.3926      0.00000
      9       1.7385      0.00000
     10       2.2275      0.00000
     11       2.2414      0.00000
     12       2.6540      0.00000
     13       2.6658      0.00000
     14       2.7175      0.00000
     15       2.8214      0.00000
     16       2.8472      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026  -0.179   0.166
 -0.368   0.054   0.004   0.026  -0.024
 -0.026   0.004   0.000   0.002  -0.002
 -0.179   0.026   0.002   0.013  -0.012
  0.166  -0.024  -0.002  -0.012   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1382: real time      0.1383
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0959: real time      0.0959
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.59501    -2.55878     5.81658    -1.13066     1.22122    -7.85176
  Hartree     8.64234     7.45652     8.84517    -0.18350     0.19822    -1.27438
  E(xc)      -5.50416    -5.60787    -5.48602    -0.01653     0.01788    -0.11499
  Local     -20.22078   -13.97410   -21.28800     0.98063    -1.05920     6.80995
  n-local    -4.87302    -4.61685    -4.91684     0.04083    -0.04410     0.28354
  augment     0.21986     0.23203     0.21773     0.00194    -0.00210     0.01350
  Kinetic    15.75159    19.00333    15.19514     0.51819    -0.55979     3.59935
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.37941    -0.05598    -1.60650     0.21090    -0.22786     1.46522
  in kB      -2.21005    -0.08969    -2.57389     0.33790    -0.36508     2.34754
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.208      -0.090      -2.572       0.338      -0.365       2.350

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.119E+02 -.185E+01 -.128E+02   -.120E+02 0.186E+01 0.129E+02   0.232E+01 -.360E+00 -.250E+01   -.286E-04 0.579E-05 -.185E-04
   -.119E+02 0.185E+01 0.128E+02   0.120E+02 -.186E+01 -.129E+02   -.232E+01 0.360E+00 0.250E+01   0.286E-04 -.579E-05 0.185E-04
 -----------------------------------------------------------------------------------------------
   -.828E-10 -.144E-08 -.437E-10   0.000E+00 0.000E+00 0.000E+00   0.211E-11 -.276E-09 0.465E-11   0.912E-10 0.107E-08 0.551E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69597      5.04728      5.32838         2.234539     -0.347557     -2.414328
      5.30403      4.95272      4.67162        -2.234539      0.347557      2.414328
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441810 eV

  energy  without entropy=       -6.48441810  energy(sigma->0) =       -6.48441810
 d Force =-0.1966248E-05[-0.276E-04, 0.237E-04]  d Energy =-0.3856800E-06-0.158E-05
 d Force =-0.5008158E-06[ 0.137E-03,-0.138E-03]  d Ewald  =-0.5008183E-06 0.253E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1392: real time      0.1393


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484418  see above
  kinetic energy EKIN   =         0.001492
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.32 K)
  nose potential ES     =        -0.003432
  nose kinetic   EPS    =         0.003306
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483051 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      0.0947: real time      0.0947
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0107: real time      0.0108
     LOOP+:  cpu time      1.1525: real time      1.1545


--------------------------------------- Ionic step      178  -------------------------------------------




--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3428: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5402855E-06  (-0.1686806E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.33338E-03    rms(broyden)= 0.33154E-03
  rms(prec ) = 0.42325E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281687
  -Hartree energ DENC   =       -24.94403476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598180
  PAW double counting   =        15.51576463      -15.55159364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703826
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441694 eV

  energy without entropy =       -6.48441694  energy(sigma->0) =       -6.48441694


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6600540E-06  (-0.4031829E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281687
  -Hartree energ DENC   =       -24.94399982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597609
  PAW double counting   =        15.51568180      -15.55151069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706828
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441760 eV

  energy without entropy =       -6.48441760  energy(sigma->0) =       -6.48441760


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4145     alpha+bet : -0.0552

 val. band max:       -9.6585341416   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062822934   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522518482
 Fermi energy:        -9.5845421735

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1809      0.00000
      4       0.8882      0.00000
      5       0.9005      0.00000
      6       1.3302      0.00000
      7       1.3523      0.00000
      8       1.3925      0.00000
      9       1.7388      0.00000
     10       2.2272      0.00000
     11       2.2413      0.00000
     12       2.6543      0.00000
     13       2.6657      0.00000
     14       2.7173      0.00000
     15       2.8215      0.00000
     16       2.8472      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026  -0.180   0.165
 -0.368   0.054   0.004   0.026  -0.024
 -0.026   0.004   0.000   0.002  -0.002
 -0.180   0.026   0.002   0.013  -0.012
  0.165  -0.024  -0.002  -0.012   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1403: real time      0.1403
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.52797    -2.56037     5.88521    -1.12044     1.22062    -7.84707
  Hartree     8.63122     7.45626     8.85655    -0.18184     0.19812    -1.27361
  E(xc)      -5.50514    -5.60789    -5.48502    -0.01638     0.01788    -0.11492
  Local     -20.16223   -13.97271   -21.34794     0.97177    -1.05868     6.80588
  n-local    -4.87061    -4.61679    -4.91930     0.04046    -0.04408     0.28337
  augment     0.21997     0.23203     0.21761     0.00192    -0.00210     0.01349
  Kinetic    15.78209    19.00405    15.16392     0.51351    -0.55951     3.59719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.36699    -0.05568    -1.61921     0.20899    -0.22775     1.46434
  in kB      -2.19015    -0.08921    -2.59427     0.33484    -0.36490     2.34613
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.188      -0.089      -2.592       0.334      -0.365       2.349

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.184E+01 -.129E+02   -.119E+02 0.185E+01 0.130E+02   0.231E+01 -.359E+00 -.251E+01   -.308E-04 0.614E-05 -.181E-04
   -.118E+02 0.184E+01 0.129E+02   0.119E+02 -.185E+01 -.130E+02   -.231E+01 0.359E+00 0.251E+01   0.308E-04 -.614E-05 0.181E-04
 -----------------------------------------------------------------------------------------------
   -.105E-09 -.217E-08 -.920E-10   0.000E+00 0.000E+00 0.000E+00   -.699E-12 -.412E-09 0.388E-11   0.118E-09 0.159E-08 0.101E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69737      5.04707      5.32969         2.224274     -0.345994     -2.424008
      5.30263      4.95293      4.67031        -2.224274      0.345994      2.424008
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441760 eV

  energy  without entropy=       -6.48441760  energy(sigma->0) =       -6.48441760
 d Force =-0.2123179E-05[-0.295E-04, 0.252E-04]  d Energy =-0.5097234E-06-0.161E-05
 d Force =-0.5684476E-06[ 0.146E-03,-0.147E-03]  d Ewald  =-0.5684479E-06 0.327E-12
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1401: real time      0.1401


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484418  see above
  kinetic energy EKIN   =         0.001603
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.60 K)
  nose potential ES     =        -0.005309
  nose kinetic   EPS    =         0.005072
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483052 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0920: real time      0.0920
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0107: real time      0.0107
     LOOP+:  cpu time      1.1474: real time      1.1494


--------------------------------------- Ionic step      179  -------------------------------------------




--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0698
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3464: real time      0.3465

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6893573E-06  (-0.1825268E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.34701E-03    rms(broyden)= 0.34510E-03
  rms(prec ) = 0.44037E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281752
  -Hartree energ DENC   =       -24.94403555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598209
  PAW double counting   =        15.51567584      -15.55150486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703772
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441625 eV

  energy without entropy =       -6.48441625  energy(sigma->0) =       -6.48441625


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7055808E-06  (-0.4384460E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281752
  -Hartree energ DENC   =       -24.94399072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597476
  PAW double counting   =        15.51557235      -15.55140121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707608
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441695 eV

  energy without entropy =       -6.48441695  energy(sigma->0) =       -6.48441695


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4145     alpha+bet : -0.0552

 val. band max:       -9.6585380387   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062568407   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522811980
 Fermi energy:        -9.5845467835

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1810      0.00000
      4       0.8881      0.00000
      5       0.9004      0.00000
      6       1.3299      0.00000
      7       1.3524      0.00000
      8       1.3924      0.00000
      9       1.7391      0.00000
     10       2.2268      0.00000
     11       2.2412      0.00000
     12       2.6545      0.00000
     13       2.6656      0.00000
     14       2.7171      0.00000
     15       2.8215      0.00000
     16       2.8470      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.026  -0.181   0.164
 -0.368   0.054   0.004   0.026  -0.024
 -0.026   0.004   0.000   0.002  -0.002
 -0.181   0.026   0.002   0.013  -0.012
  0.164  -0.024  -0.002  -0.012   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1440: real time      0.1440
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0131: 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      0.0971: 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       4.45827    -2.56201     5.95655    -1.10981     1.21990    -7.84158
  Hartree     8.61966     7.45599     8.86839    -0.18012     0.19801    -1.27272
  E(xc)      -5.50616    -5.60792    -5.48397    -0.01622     0.01786    -0.11484
  Local     -20.10135   -13.97128   -21.41025     0.96255    -1.05806     6.80112
  n-local    -4.86812    -4.61673    -4.92186     0.04007    -0.04405     0.28317
  augment     0.22009     0.23204     0.21749     0.00190    -0.00210     0.01348
  Kinetic    15.81380    19.00480    15.13146     0.50863    -0.55918     3.59467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.35407    -0.05537    -1.63244     0.20700    -0.22762     1.46331
  in kB      -2.16946    -0.08871    -2.61546     0.33166    -0.36469     2.34448
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.167      -0.089      -2.613       0.331      -0.365       2.347

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.118E+02 -.183E+01 -.129E+02   -.119E+02 0.185E+01 0.130E+02   0.230E+01 -.357E+00 -.252E+01   -.332E-04 0.656E-05 -.178E-04
   -.118E+02 0.183E+01 0.129E+02   0.119E+02 -.185E+01 -.130E+02   -.230E+01 0.357E+00 0.252E+01   0.332E-04 -.656E-05 0.178E-04
 -----------------------------------------------------------------------------------------------
   -.159E-09 -.291E-08 -.122E-09   0.000E+00 0.000E+00 0.000E+00   -.821E-11 -.566E-09 -.741E-11   0.159E-09 0.205E-08 0.125E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69882      5.04685      5.33106         2.213550     -0.344360     -2.434032
      5.30118      4.95315      4.66894        -2.213550      0.344360      2.434032
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441695 eV

  energy  without entropy=       -6.48441695  energy(sigma->0) =       -6.48441695
 d Force =-0.2323230E-05[-0.319E-04, 0.273E-04]  d Energy =-0.6438305E-06-0.168E-05
 d Force =-0.6466812E-06[ 0.158E-03,-0.159E-03]  d Ewald  =-0.6466852E-06 0.406E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484417  see above
  kinetic energy EKIN   =         0.001748
  kin. lattice  EKIN_LAT=         0.000000  (temperature   20.29 K)
  nose potential ES     =        -0.007585
  nose kinetic   EPS    =         0.007201
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483053 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 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      0.0100: real time      0.0100
     LOOP+:  cpu time      1.1461: real time      1.1485


--------------------------------------- Ionic step      180  -------------------------------------------




--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0266: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1106: real time      0.1106
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3508: real time      0.3509

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8631465E-06  (-0.2005725E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.36398E-03    rms(broyden)= 0.36200E-03
  rms(prec ) = 0.46178E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281826
  -Hartree energ DENC   =       -24.94403617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598241
  PAW double counting   =        15.51557365      -15.55140266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703730
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441538 eV

  energy without entropy =       -6.48441538  energy(sigma->0) =       -6.48441538


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7744387E-06  (-0.4877755E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281826
  -Hartree energ DENC   =       -24.94398075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597344
  PAW double counting   =        15.51544341      -15.55127224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708469
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441616 eV

  energy without entropy =       -6.48441616  energy(sigma->0) =       -6.48441616


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4147     alpha+bet : -0.0552

 val. band max:       -9.6585423473   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062268785   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523154688
 Fermi energy:        -9.5845521357

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2062      0.00000
      3      -0.1812      0.00000
      4       0.8881      0.00000
      5       0.9003      0.00000
      6       1.3295      0.00000
      7       1.3526      0.00000
      8       1.3923      0.00000
      9       1.7393      0.00000
     10       2.2263      0.00000
     11       2.2409      0.00000
     12       2.6548      0.00000
     13       2.6656      0.00000
     14       2.7169      0.00000
     15       2.8214      0.00000
     16       2.8468      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025  -0.182   0.164
 -0.368   0.054   0.004   0.027  -0.024
 -0.025   0.004   0.000   0.002  -0.002
 -0.182   0.027   0.002   0.013  -0.012
  0.164  -0.024  -0.002  -0.012   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1339: real time      0.1339
    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      0.0115: real time      0.0116
    MIXING:  cpu time      0.0973: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.38526    -2.56374     6.03129    -1.09868     1.21904    -7.83515
  Hartree     8.60755     7.45570     8.88079    -0.17831     0.19787    -1.27168
  E(xc)      -5.50723    -5.60794    -5.48287    -0.01606     0.01785    -0.11474
  Local     -20.03759   -13.96977   -21.47553     0.95289    -1.05731     6.79554
  n-local    -4.86550    -4.61667    -4.92454     0.03967    -0.04402     0.28294
  augment     0.22021     0.23204     0.21735     0.00188    -0.00210     0.01348
  Kinetic    15.84702    19.00559    15.09746     0.50352    -0.55879     3.59172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.34053    -0.05505    -1.64630     0.20492    -0.22746     1.46211
  in kB      -2.14777    -0.08819    -2.63766     0.32832    -0.36443     2.34255
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.145      -0.088      -2.635       0.328      -0.365       2.345

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.182E+01 -.130E+02   -.118E+02 0.184E+01 0.131E+02   0.228E+01 -.355E+00 -.254E+01   -.362E-04 0.707E-05 -.175E-04
   -.117E+02 0.182E+01 0.130E+02   0.118E+02 -.184E+01 -.131E+02   -.228E+01 0.355E+00 0.254E+01   0.362E-04 -.707E-05 0.175E-04
 -----------------------------------------------------------------------------------------------
   -.199E-09 -.313E-08 -.123E-09   0.000E+00 0.000E+00 0.000E+00   -.218E-10 -.600E-09 -.181E-10   0.173E-09 0.209E-08 0.122E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70036      5.04662      5.33248         2.202256     -0.342637     -2.444490
      5.29964      4.95338      4.66752        -2.202256      0.342637      2.444490
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441616 eV

  energy  without entropy=       -6.48441616  energy(sigma->0) =       -6.48441616
 d Force =-0.2577878E-05[-0.351E-04, 0.300E-04]  d Energy =-0.7942886E-06-0.178E-05
 d Force =-0.7383154E-06[ 0.173E-03,-0.175E-03]  d Ewald  =-0.7383207E-06 0.530E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1374: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484416  see above
  kinetic energy EKIN   =         0.001936
  kin. lattice  EKIN_LAT=         0.000000  (temperature   22.47 K)
  nose potential ES     =        -0.010257
  nose kinetic   EPS    =         0.009684
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483054 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 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      1.1378: real time      1.1399


--------------------------------------- Ionic step      181  -------------------------------------------




--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    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      0.1044: real time      0.1044
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3446: real time      0.3447

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1052764E-05  (-0.2238040E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.38446E-03    rms(broyden)= 0.38237E-03
  rms(prec ) = 0.48753E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281911
  -Hartree energ DENC   =       -24.94403645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598275
  PAW double counting   =        15.51545553      -15.55128454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703716
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441433 eV

  energy without entropy =       -6.48441433  energy(sigma->0) =       -6.48441433


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    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      0.1245: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8705535E-06  (-0.5503882E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85281911
  -Hartree energ DENC   =       -24.94396451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597132
  PAW double counting   =        15.51528695      -15.55111573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709877
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441520 eV

  energy without entropy =       -6.48441520  energy(sigma->0) =       -6.48441520


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4148     alpha+bet : -0.0552

 val. band max:       -9.6585493841   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061940843   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4523552998
 Fermi energy:        -9.5845605587

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2062      0.00000
      3      -0.1814      0.00000
      4       0.8880      0.00000
      5       0.9002      0.00000
      6       1.3290      0.00000
      7       1.3527      0.00000
      8       1.3921      0.00000
      9       1.7395      0.00000
     10       2.2258      0.00000
     11       2.2406      0.00000
     12       2.6550      0.00000
     13       2.6654      0.00000
     14       2.7166      0.00000
     15       2.8212      0.00000
     16       2.8466      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025  -0.183   0.163
 -0.368   0.054   0.004   0.027  -0.024
 -0.025   0.004   0.000   0.002  -0.002
 -0.183   0.027   0.002   0.013  -0.012
  0.163  -0.024  -0.002  -0.012   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0841
    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       4.30821    -2.56556     6.11017    -1.08693     1.21802    -7.82762
  Hartree     8.59477     7.45540     8.89388    -0.17640     0.19770    -1.27045
  E(xc)      -5.50836    -5.60797    -5.48171    -0.01588     0.01784    -0.11463
  Local     -19.97029   -13.96818   -21.54442     0.94270    -1.05643     6.78901
  n-local    -4.86274    -4.61660    -4.92736     0.03925    -0.04398     0.28267
  augment     0.22034     0.23205     0.21722     0.00186    -0.00210     0.01346
  Kinetic    15.88209    19.00642    15.06157     0.49813    -0.55832     3.58826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.32624    -0.05470    -1.66092     0.20272    -0.22727     1.46070
  in kB      -2.12487    -0.08765    -2.66110     0.32479    -0.36413     2.34029
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.121      -0.088      -2.658       0.324      -0.365       2.344

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.117E+02 -.181E+01 -.131E+02   -.117E+02 0.183E+01 0.132E+02   0.227E+01 -.353E+00 -.255E+01   -.411E-04 0.788E-05 -.158E-04
   -.117E+02 0.181E+01 0.131E+02   0.117E+02 -.183E+01 -.132E+02   -.227E+01 0.353E+00 0.255E+01   0.411E-04 -.788E-05 0.158E-04
 -----------------------------------------------------------------------------------------------
   -.235E-09 -.292E-08 -.672E-10   0.000E+00 0.000E+00 0.000E+00   -.227E-10 -.564E-09 -.115E-11   0.192E-09 0.186E-08 0.793E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70198      5.04637      5.33397         2.190272     -0.340808     -2.455478
      5.29802      4.95363      4.66603        -2.190272      0.340808      2.455478
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441520 eV

  energy  without entropy=       -6.48441520  energy(sigma->0) =       -6.48441520
 d Force =-0.2891653E-05[-0.392E-04, 0.334E-04]  d Energy =-0.9566490E-06-0.194E-05
 d Force =-0.8468151E-06[ 0.193E-03,-0.195E-03]  d Ewald  =-0.8468213E-06 0.618E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1387: real time      0.1387


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484415  see above
  kinetic energy EKIN   =         0.002178
  kin. lattice  EKIN_LAT=         0.000000  (temperature   25.27 K)
  nose potential ES     =        -0.013323
  nose kinetic   EPS    =         0.012507
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483054 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1350: real time      1.1369


--------------------------------------- Ionic step      182  -------------------------------------------




--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0681
    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      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1258677E-05  (-0.2535365E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.40921E-03    rms(broyden)= 0.40700E-03
  rms(prec ) = 0.51861E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282008
  -Hartree energ DENC   =       -24.94403860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598347
  PAW double counting   =        15.51532267      -15.55115169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703543
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441307 eV

  energy without entropy =       -6.48441307  energy(sigma->0) =       -6.48441307


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   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      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9943125E-06  (-0.6270571E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282008
  -Hartree energ DENC   =       -24.94393920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596795
  PAW double counting   =        15.51511036      -15.55093900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712069
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441407 eV

  energy without entropy =       -6.48441407  energy(sigma->0) =       -6.48441407


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4151     alpha+bet : -0.0552

 val. band max:       -9.6585603433   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2061578261   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524025173
 Fermi energy:        -9.5845733465

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2062      0.00000
      3      -0.1816      0.00000
      4       0.8879      0.00000
      5       0.9000      0.00000
      6       1.3283      0.00000
      7       1.3528      0.00000
      8       1.3918      0.00000
      9       1.7397      0.00000
     10       2.2251      0.00000
     11       2.2402      0.00000
     12       2.6553      0.00000
     13       2.6653      0.00000
     14       2.7162      0.00000
     15       2.8208      0.00000
     16       2.8463      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025  -0.183   0.162
 -0.368   0.054   0.004   0.027  -0.024
 -0.025   0.004   0.000   0.002  -0.002
 -0.183   0.027   0.002   0.013  -0.012
  0.162  -0.024  -0.002  -0.012   0.010


------------------------ 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      0.0837: real time      0.0837
    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       4.22628    -2.56750     6.19403    -1.07443     1.21680    -7.81877
  Hartree     8.58117     7.45508     8.90779    -0.17437     0.19750    -1.26901
  E(xc)      -5.50956    -5.60799    -5.48047    -0.01570     0.01782    -0.11449
  Local     -19.89873   -13.96649   -21.61768     0.93185    -1.05537     6.78133
  n-local    -4.85980    -4.61653    -4.93037     0.03879    -0.04394     0.28235
  augment     0.22047     0.23205     0.21707     0.00184    -0.00210     0.01345
  Kinetic    15.91938    19.00731    15.02340     0.49239    -0.55776     3.58419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.31104    -0.05433    -1.67648     0.20038    -0.22704     1.45904
  in kB      -2.10051    -0.08705    -2.68602     0.32105    -0.36376     2.33764
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.097      -0.087      -2.683       0.320      -0.364       2.341

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.116E+02 -.180E+01 -.131E+02   -.117E+02 0.182E+01 0.132E+02   0.226E+01 -.351E+00 -.256E+01   -.487E-04 0.908E-05 -.118E-04
   -.116E+02 0.180E+01 0.131E+02   0.117E+02 -.182E+01 -.132E+02   -.226E+01 0.351E+00 0.256E+01   0.487E-04 -.908E-05 0.118E-04
 -----------------------------------------------------------------------------------------------
   -.250E-09 -.273E-08 -.679E-11   0.000E+00 0.000E+00 0.000E+00   -.156E-10 -.525E-09 0.153E-10   0.213E-09 0.179E-08 0.446E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70372      5.04611      5.33555         2.177461     -0.338852     -2.467107
      5.29628      4.95389      4.66445        -2.177461      0.338852      2.467107
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441407 eV

  energy  without entropy=       -6.48441407  energy(sigma->0) =       -6.48441407
 d Force =-0.3263185E-05[-0.444E-04, 0.379E-04]  d Energy =-0.1134918E-05-0.213E-05
 d Force =-0.9765284E-06[ 0.219E-03,-0.221E-03]  d Ewald  =-0.9765383E-06 0.987E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1371: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484414  see above
  kinetic energy EKIN   =         0.002486
  kin. lattice  EKIN_LAT=         0.000000  (temperature   28.85 K)
  nose potential ES     =        -0.016778
  nose kinetic   EPS    =         0.015652
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483053 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.1313: real time      1.1335


--------------------------------------- Ionic step      183  -------------------------------------------




--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1500233E-05  (-0.2915494E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355562 magnetization 

 Broyden mixing:
  rms(total) = 0.43978E-03    rms(broyden)= 0.43742E-03
  rms(prec ) = 0.55705E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282122
  -Hartree energ DENC   =       -24.94404536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598497
  PAW double counting   =        15.51517559      -15.55100465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702976
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441157 eV

  energy without entropy =       -6.48441157  energy(sigma->0) =       -6.48441157


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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      0.1038: real time      0.1038
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3263: real time      0.3265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1158837E-05  (-0.7248148E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.30672E-03    rms(broyden)= 0.30647E-03
  rms(prec ) = 0.39650E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8383
  2.8383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282122
  -Hartree energ DENC   =       -24.94391473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596471
  PAW double counting   =        15.51493121      -15.55075967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31714189
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441273 eV

  energy without entropy =       -6.48441273  energy(sigma->0) =       -6.48441273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1196421E-05  (-0.5178842E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.35815E-04    rms(broyden)= 0.35659E-04
  rms(prec ) = 0.82494E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8944
  0.9873  2.8015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282122
  -Hartree energ DENC   =       -24.94404849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598443
  PAW double counting   =        15.51500684      -15.55083596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702840
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441393 eV

  energy without entropy =       -6.48441393  energy(sigma->0) =       -6.48441393


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0480: 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      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7807907E-06  (-0.9774155E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282122
  -Hartree energ DENC   =       -24.94403993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598267
  PAW double counting   =        15.51497448      -15.55080354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441471 eV

  energy without entropy =       -6.48441471  energy(sigma->0) =       -6.48441471


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4157     alpha+bet : -0.0552

 val. band max:       -9.6585180115   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2062208601   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522971514
 Fermi energy:        -9.5845355088

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2062      0.00000
      3      -0.1822      0.00000
      4       0.8876      0.00000
      5       0.8994      0.00000
      6       1.3276      0.00000
      7       1.3520      0.00000
      8       1.3913      0.00000
      9       1.7396      0.00000
     10       2.2240      0.00000
     11       2.2395      0.00000
     12       2.6550      0.00000
     13       2.6650      0.00000
     14       2.7153      0.00000
     15       2.8204      0.00000
     16       2.8456      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.004  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025  -0.184   0.161
 -0.368   0.054   0.004   0.027  -0.024
 -0.025   0.004   0.000   0.002  -0.002
 -0.184   0.027   0.002   0.013  -0.012
  0.161  -0.024  -0.002  -0.012   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0118
    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       4.13853    -2.56958     6.28386    -1.06104     1.21535    -7.80832
  Hartree     8.56678     7.45473     8.92251    -0.17222     0.19727    -1.26733
  E(xc)      -5.51058    -5.60803    -5.47946    -0.01554     0.01780    -0.11437
  Local     -19.82237   -13.96467   -21.69582     0.92028    -1.05412     6.77229
  n-local    -4.85669    -4.61646    -4.93354     0.03832    -0.04389     0.28197
  augment     0.22061     0.23205     0.21692     0.00182    -0.00209     0.01343
  Kinetic    15.95868    19.00822    14.98314     0.48635    -0.55710     3.57946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.29530    -0.05400    -1.69265     0.19796    -0.22678     1.45713
  in kB      -2.07530    -0.08651    -2.71193     0.31716    -0.36334     2.33459
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.071      -0.086      -2.708       0.316      -0.364       2.339

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E+02 -.179E+01 -.132E+02   -.116E+02 0.180E+01 0.133E+02   0.224E+01 -.349E+00 -.257E+01   0.125E-04 -.561E-06 0.759E-05
   -.115E+02 0.179E+01 0.132E+02   0.116E+02 -.180E+01 -.133E+02   -.224E+01 0.349E+00 0.257E+01   -.125E-04 0.561E-06 -.759E-05
 -----------------------------------------------------------------------------------------------
   0.231E-10 0.323E-09 0.178E-10   0.000E+00 0.000E+00 0.000E+00   0.113E-10 0.122E-09 -.126E-11   -.390E-10 -.411E-09 -.940E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70559      5.04582      5.33723         2.164119     -0.336815     -2.479085
      5.29441      4.95418      4.66277        -2.164119      0.336815      2.479085
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441471 eV

  energy  without entropy=       -6.48441471  energy(sigma->0) =       -6.48441471
 d Force =-0.2116624E-05[-0.479E-04, 0.436E-04]  d Energy = 0.6415036E-06-0.276E-05
 d Force =-0.1132965E-05[ 0.252E-03,-0.254E-03]  d Ewald  =-0.1132975E-05 0.989E-11
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484415  see above
  kinetic energy EKIN   =         0.002883
  kin. lattice  EKIN_LAT=         0.000000  (temperature   33.45 K)
  nose potential ES     =        -0.020617
  nose kinetic   EPS    =         0.019096
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483053 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 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      1.7854: real time      1.7876


--------------------------------------- Ionic step      184  -------------------------------------------




--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0689
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1016: real time      0.1016
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3419: real time      0.3421

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2141073E-06  (-0.3389857E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355567 magnetization 

 Broyden mixing:
  rms(total) = 0.48647E-03    rms(broyden)= 0.48436E-03
  rms(prec ) = 0.58995E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282254
  -Hartree energ DENC   =       -24.94401932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597915
  PAW double counting   =        15.51489240      -15.55072131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441371 eV

  energy without entropy =       -6.48441371  energy(sigma->0) =       -6.48441371


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0980: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1294629E-05  (-0.9307558E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.34406E-03    rms(broyden)= 0.34381E-03
  rms(prec ) = 0.42232E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9341
  2.9341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282254
  -Hartree energ DENC   =       -24.94396592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597092
  PAW double counting   =        15.51474379      -15.55057244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710033
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441501 eV

  energy without entropy =       -6.48441501  energy(sigma->0) =       -6.48441501


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6583723E-06  (-0.6018877E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282254
  -Hartree energ DENC   =       -24.94404690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598243
  PAW double counting   =        15.51474526      -15.55057439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703103
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441567 eV

  energy without entropy =       -6.48441567  energy(sigma->0) =       -6.48441567


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4138     alpha+bet : -0.0552

 val. band max:       -9.6585155149   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2063138705   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4522016444
 Fermi energy:        -9.5845183026

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2063      0.00000
      3      -0.1803      0.00000
      4       0.8883      0.00000
      5       0.8997      0.00000
      6       1.3316      0.00000
      7       1.3527      0.00000
      8       1.3930      0.00000
      9       1.7417      0.00000
     10       2.2267      0.00000
     11       2.2426      0.00000
     12       2.6552      0.00000
     13       2.6659      0.00000
     14       2.7162      0.00000
     15       2.8227      0.00000
     16       2.8481      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.003
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.003  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025  -0.185   0.160
 -0.368   0.054   0.004   0.027  -0.023
 -0.025   0.004   0.000   0.002  -0.002
 -0.185   0.027   0.002   0.014  -0.012
  0.160  -0.023  -0.002  -0.012   0.010


------------------------ 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      0.0879: real time      0.0879
    FORHAR:  cpu time      0.0124: real time      0.0124
    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       4.04382    -2.57182     6.38082    -1.04659     1.21361    -7.79591
  Hartree     8.55108     7.45436     8.93857    -0.16988     0.19699    -1.26532
  E(xc)      -5.51195    -5.60807    -5.47807    -0.01533     0.01778    -0.11419
  Local     -19.73968   -13.96271   -21.78046     0.90775    -1.05261     6.76153
  n-local    -4.85330    -4.61637    -4.93701     0.03780    -0.04382     0.28153
  augment     0.22076     0.23205     0.21675     0.00179    -0.00209     0.01341
  Kinetic    16.00168    19.00923    14.93910     0.47973    -0.55631     3.57378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.27783    -0.05359    -1.71055     0.19527    -0.22645     1.45482
  in kB      -2.04731    -0.08585    -2.74061     0.31285    -0.36282     2.33088
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.042      -0.086      -2.736       0.312      -0.364       2.336

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.114E+02 -.178E+01 -.133E+02   -.115E+02 0.179E+01 0.134E+02   0.223E+01 -.347E+00 -.259E+01   0.581E-05 0.139E-06 -.362E-05
   -.114E+02 0.178E+01 0.133E+02   0.115E+02 -.179E+01 -.134E+02   -.223E+01 0.347E+00 0.259E+01   -.581E-05 -.139E-06 0.362E-05
 -----------------------------------------------------------------------------------------------
   -.127E-10 0.172E-10 0.197E-10   0.000E+00 0.000E+00 0.000E+00   0.149E-11 0.596E-11 0.612E-11   0.110E-10 -.206E-10 -.165E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70763      5.04551      5.33904         2.149118     -0.334526     -2.492392
      5.29237      4.95449      4.66096        -2.149118      0.334526      2.492392
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441567 eV

  energy  without entropy=       -6.48441567  energy(sigma->0) =       -6.48441567
 d Force =-0.8033421E-06[-0.561E-04, 0.545E-04]  d Energy = 0.9581036E-06-0.176E-05
 d Force =-0.1323943E-05[ 0.294E-03,-0.297E-03]  d Ewald  =-0.1323961E-05 0.178E-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  =        -6.484416  see above
  kinetic energy EKIN   =         0.003394
  kin. lattice  EKIN_LAT=         0.000000  (temperature   39.39 K)
  nose potential ES     =        -0.024834
  nose kinetic   EPS    =         0.022806
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483050 eV

  maximum distance moved by ions :      0.30E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.4636: real time      1.4659


--------------------------------------- Ionic step      185  -------------------------------------------




--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0694
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1029
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3456: real time      0.3458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3361728E-05  (-0.4021682E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.52914E-03    rms(broyden)= 0.52671E-03
  rms(prec ) = 0.65831E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282410
  -Hartree energ DENC   =       -24.94404074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598301
  PAW double counting   =        15.51472778      -15.55055683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703540
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441165 eV

  energy without entropy =       -6.48441165  energy(sigma->0) =       -6.48441165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0485: real time      0.0485
     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      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1237156E-05  (-0.9669476E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.36660E-03    rms(broyden)= 0.36633E-03
  rms(prec ) = 0.46254E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8709
  2.8709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282410
  -Hartree energ DENC   =       -24.94401969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597890
  PAW double counting   =        15.51461512      -15.55044402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705373
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441288 eV

  energy without entropy =       -6.48441288  energy(sigma->0) =       -6.48441288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    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
    --------------------------------------------
      LOOP:  cpu time      0.1272: real time      0.1273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5305283E-06  (-0.7186172E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282410
  -Hartree energ DENC   =       -24.94401814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597893
  PAW double counting   =        15.51443660      -15.55026556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705576
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441341 eV

  energy without entropy =       -6.48441341  energy(sigma->0) =       -6.48441341


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4141     alpha+bet : -0.0552

 val. band max:       -9.6585278797   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060820148   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524458649
 Fermi energy:        -9.5845348848

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2061      0.00000
      3      -0.1807      0.00000
      4       0.8882      0.00000
      5       0.8995      0.00000
      6       1.3293      0.00000
      7       1.3543      0.00000
      8       1.3926      0.00000
      9       1.7424      0.00000
     10       2.2254      0.00000
     11       2.2415      0.00000
     12       2.6566      0.00000
     13       2.6655      0.00000
     14       2.7156      0.00000
     15       2.8228      0.00000
     16       2.8473      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.003
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.005
 -0.003  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.025  -0.186   0.158
 -0.368   0.054   0.004   0.027  -0.023
 -0.025   0.004   0.000   0.002  -0.002
 -0.186   0.027   0.002   0.014  -0.012
  0.158  -0.023  -0.002  -0.012   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1342: real time      0.1343
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0140: real time      0.0140
    STRESS:  cpu time      0.0866: real time      0.0866
    FORHAR:  cpu time      0.0120: real time      0.0120
    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       3.94087    -2.57425     6.48621    -1.03088     1.21152    -7.78108
  Hartree     8.53401     7.45396     8.95606    -0.16733     0.19665    -1.26291
  E(xc)      -5.51344    -5.60810    -5.47653    -0.01510     0.01774    -0.11398
  Local     -19.64977   -13.96059   -21.87252     0.89413    -1.05079     6.74867
  n-local    -4.84961    -4.61629    -4.94079     0.03723    -0.04375     0.28099
  augment     0.22093     0.23205     0.21657     0.00177    -0.00208     0.01338
  Kinetic    16.04855    19.01035    14.89116     0.47253    -0.55535     3.56698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.25873    -0.05312    -1.73010     0.19233    -0.22606     1.45205
  in kB      -2.01670    -0.08511    -2.77192     0.30815    -0.36219     2.32644
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.010      -0.085      -2.767       0.307      -0.363       2.332

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.113E+02 -.177E+01 -.133E+02   -.114E+02 0.178E+01 0.134E+02   0.221E+01 -.344E+00 -.260E+01   0.614E-06 0.114E-05 0.662E-05
   -.113E+02 0.177E+01 0.133E+02   0.114E+02 -.178E+01 -.134E+02   -.221E+01 0.344E+00 0.260E+01   -.614E-06 -.114E-05 -.662E-05
 -----------------------------------------------------------------------------------------------
   0.276E-11 0.346E-10 -.137E-11   0.000E+00 0.000E+00 0.000E+00   0.373E-11 0.923E-11 -.262E-11   -.419E-11 -.175E-10 0.183E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70986      5.04517      5.34099         2.132745     -0.332027     -2.506756
      5.29014      4.95483      4.65901        -2.132745      0.332027      2.506756
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441341 eV

  energy  without entropy=       -6.48441341  energy(sigma->0) =       -6.48441341
 d Force =-0.9915559E-06[-0.664E-04, 0.644E-04]  d Energy =-0.2252417E-05 0.126E-05
 d Force =-0.1557959E-05[ 0.349E-03,-0.352E-03]  d Ewald  =-0.1557982E-05 0.234E-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  =        -6.484413  see above
  kinetic energy EKIN   =         0.004054
  kin. lattice  EKIN_LAT=         0.000000  (temperature   47.04 K)
  nose potential ES     =        -0.029421
  nose kinetic   EPS    =         0.026738
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483043 eV

  maximum distance moved by ions :      0.33E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.4690: real time      1.4711


--------------------------------------- Ionic step      186  -------------------------------------------




--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0683
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3431: real time      0.3433

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4113445E-05  (-0.4835676E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.57659E-03    rms(broyden)= 0.57390E-03
  rms(prec ) = 0.71972E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282594
  -Hartree energ DENC   =       -24.94402871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598223
  PAW double counting   =        15.51445031      -15.55027927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704570
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440877 eV

  energy without entropy =       -6.48440877  energy(sigma->0) =       -6.48440877


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0980: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1637256E-05  (-0.1184255E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.40070E-03    rms(broyden)= 0.40040E-03
  rms(prec ) = 0.50758E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8721
  2.8721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282594
  -Hartree energ DENC   =       -24.94397327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597259
  PAW double counting   =        15.51425856      -15.55008723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31709343
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441041 eV

  energy without entropy =       -6.48441041  energy(sigma->0) =       -6.48441041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    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      0.0265
       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) :-0.9593401E-06  (-0.8611715E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282594
  -Hartree energ DENC   =       -24.94403406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598203
  PAW double counting   =        15.51419585      -15.55002489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704266
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441137 eV

  energy without entropy =       -6.48441137  energy(sigma->0) =       -6.48441137


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4151     alpha+bet : -0.0552

 val. band max:       -9.6585213322   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059665274   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4525548049
 Fermi energy:        -9.5845357506

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2060      0.00000
      3      -0.1818      0.00000
      4       0.8878      0.00000
      5       0.8990      0.00000
      6       1.3267      0.00000
      7       1.3542      0.00000
      8       1.3916      0.00000
      9       1.7422      0.00000
     10       2.2233      0.00000
     11       2.2398      0.00000
     12       2.6571      0.00000
     13       2.6649      0.00000
     14       2.7146      0.00000
     15       2.8212      0.00000
     16       2.8461      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.003
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.337  -0.005
 -0.003  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.024  -0.187   0.157
 -0.368   0.054   0.004   0.027  -0.023
 -0.024   0.004   0.000   0.002  -0.002
 -0.187   0.027   0.002   0.014  -0.012
  0.157  -0.023  -0.002  -0.012   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1346
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0841: real time      0.0841
    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       3.82821    -2.57692     6.60153    -1.01369     1.20898    -7.76325
  Hartree     8.51533     7.45352     8.97518    -0.16454     0.19623    -1.26002
  E(xc)      -5.51508    -5.60814    -5.47486    -0.01485     0.01771    -0.11371
  Local     -19.55139   -13.95826   -21.97323     0.87921    -1.04859     6.73320
  n-local    -4.84558    -4.61619    -4.94492     0.03661    -0.04366     0.28035
  augment     0.22111     0.23205     0.21637     0.00174    -0.00208     0.01335
  Kinetic    16.09978    19.01157    14.83872     0.46464    -0.55418     3.55880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.23787    -0.05263    -1.75146     0.18912    -0.22559     1.44872
  in kB      -1.98329    -0.08432    -2.80615     0.30301    -0.36143     2.32110
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.62 kB
  Total+kin.    -1.975      -0.084      -2.800       0.302      -0.362       2.328

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.113E+02 -.175E+01 -.134E+02   -.113E+02 0.176E+01 0.135E+02   0.219E+01 -.342E+00 -.262E+01   0.443E-05 0.741E-06 0.578E-05
   -.113E+02 0.175E+01 0.134E+02   0.113E+02 -.176E+01 -.135E+02   -.219E+01 0.342E+00 0.262E+01   -.443E-05 -.741E-06 -.578E-05
 -----------------------------------------------------------------------------------------------
   -.433E-11 0.281E-10 0.993E-12   0.000E+00 0.000E+00 0.000E+00   -.627E-12 0.872E-11 0.294E-11   0.203E-11 -.430E-11 -.189E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71231      5.04480      5.34312         2.114689     -0.329277     -2.522364
      5.28769      4.95520      4.65688        -2.114689      0.329277      2.522364
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441137 eV

  energy  without entropy=       -6.48441137  energy(sigma->0) =       -6.48441137
 d Force =-0.1009382E-05[-0.796E-04, 0.776E-04]  d Energy =-0.2047377E-05 0.104E-05
 d Force =-0.1846770E-05[ 0.419E-03,-0.423E-03]  d Ewald  =-0.1846807E-05 0.370E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484411  see above
  kinetic energy EKIN   =         0.004909
  kin. lattice  EKIN_LAT=         0.000000  (temperature   56.97 K)
  nose potential ES     =        -0.034366
  nose kinetic   EPS    =         0.030834
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483033 eV

  maximum distance moved by ions :      0.36E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.4586: real time      1.4607


--------------------------------------- Ionic step      187  -------------------------------------------




--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    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      0.1037: real time      0.1038
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4408975E-05  (-0.5894516E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.63560E-03    rms(broyden)= 0.63264E-03
  rms(prec ) = 0.79392E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282815
  -Hartree energ DENC   =       -24.94404176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598525
  PAW double counting   =        15.51419110      -15.55002011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703506
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440600 eV

  energy without entropy =       -6.48440600  energy(sigma->0) =       -6.48440600


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0917: real time      0.0917
    --------------------------------------------
      LOOP:  cpu time      0.3206: real time      0.3207

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2127256E-05  (-0.1459290E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.44236E-03    rms(broyden)= 0.44203E-03
  rms(prec ) = 0.56077E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8714
  2.8714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282815
  -Hartree energ DENC   =       -24.94396278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597173
  PAW double counting   =        15.51395936      -15.54978792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31710308
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440812 eV

  energy without entropy =       -6.48440812  energy(sigma->0) =       -6.48440812


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0511
    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      0.1035: real time      0.1035
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3285: real time      0.3286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1357429E-05  (-0.1048009E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.51079E-04    rms(broyden)= 0.50865E-04
  rms(prec ) = 0.10479E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8900
  0.9885  2.7916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282815
  -Hartree energ DENC   =       -24.94404080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598369
  PAW double counting   =        15.51387812      -15.54970716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703790
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440948 eV

  energy without entropy =       -6.48440948  energy(sigma->0) =       -6.48440948


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1060: real time      0.1060
    MIXING:  cpu time      0.0983: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3301: real time      0.3302

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1000838E-05  (-0.1383974E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.35263E-04    rms(broyden)= 0.35249E-04
  rms(prec ) = 0.85557E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2521
  1.0099  3.2241  2.5222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282815
  -Hartree energ DENC   =       -24.94403731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598262
  PAW double counting   =        15.51386750      -15.54969650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704136
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441048 eV

  energy without entropy =       -6.48441048  energy(sigma->0) =       -6.48441048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    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      0.1065: real time      0.1065
    MIXING:  cpu time      0.0992: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time      0.3320: real time      0.3322

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3167380E-05  (-0.1630892E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.11507E-04    rms(broyden)= 0.11505E-04
  rms(prec ) = 0.38226E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1943
  3.6682  2.7361  1.0018  1.3713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282815
  -Hartree energ DENC   =       -24.94402369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597868
  PAW double counting   =        15.51383209      -15.54966100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705432
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441365 eV

  energy without entropy =       -6.48441365  energy(sigma->0) =       -6.48441365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0483: real time      0.0485
     EDDAV:  cpu time      0.0310: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1077: real time      0.1077
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3367: real time      0.3370

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2107113E-05  (-0.7368751E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.98744E-05    rms(broyden)= 0.98744E-05
  rms(prec ) = 0.21422E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6177
  5.3380  3.1221  2.6158  1.0260  0.9864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282815
  -Hartree energ DENC   =       -24.94401760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597650
  PAW double counting   =        15.51383308      -15.54966200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706031
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441576 eV

  energy without entropy =       -6.48441576  energy(sigma->0) =       -6.48441576


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0310: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1066: real time      0.1066
    MIXING:  cpu time      0.0997: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time      0.3353: real time      0.3355

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1187149E-05  (-0.4454794E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.41982E-05    rms(broyden)= 0.41982E-05
  rms(prec ) = 0.82813E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1370
  7.6518  3.7586  2.8652  2.5468  1.0060  0.9937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282815
  -Hartree energ DENC   =       -24.94401233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597506
  PAW double counting   =        15.51383774      -15.54966668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706530
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441694 eV

  energy without entropy =       -6.48441694  energy(sigma->0) =       -6.48441694


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1286: real time      0.1286

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3723712E-06  (-0.1367219E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85282815
  -Hartree energ DENC   =       -24.94400450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597373
  PAW double counting   =        15.51382542      -15.54965432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707222
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441732 eV

  energy without entropy =       -6.48441732  energy(sigma->0) =       -6.48441732


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4102     alpha+bet : -0.0552

 val. band max:       -9.6585361089   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2069797090   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515563999
 Fermi energy:        -9.5844988440

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2070      0.00000
      3      -0.1768      0.00000
      4       0.8897      0.00000
      5       0.9010      0.00000
      6       1.3362      0.00000
      7       1.3542      0.00000
      8       1.3991      0.00000
      9       1.7415      0.00000
     10       2.2385      0.00000
     11       2.2526      0.00000
     12       2.6505      0.00000
     13       2.6678      0.00000
     14       2.7208      0.00000
     15       2.8266      0.00000
     16       2.8548      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.003
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.337  -0.005
 -0.003  -0.007  -0.001  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.024  -0.189   0.156
 -0.368   0.054   0.004   0.028  -0.023
 -0.024   0.004   0.000   0.002  -0.002
 -0.189   0.028   0.002   0.014  -0.012
  0.156  -0.023  -0.002  -0.012   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1383: real time      0.1389
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0120: real time      0.0121
    MIXING:  cpu time      0.1003: 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       3.70414    -2.57986     6.72854    -0.99475     1.20588    -7.74165
  Hartree     8.49479     7.45302     8.99619    -0.16147     0.19573    -1.25651
  E(xc)      -5.51690    -5.60817    -5.47297    -0.01457     0.01766    -0.11339
  Local     -19.44307   -13.95569   -22.08409     0.86279    -1.04590     6.71447
  n-local    -4.84112    -4.61608    -4.94948     0.03592    -0.04354     0.27957
  augment     0.22132     0.23206     0.21615     0.00171    -0.00207     0.01331
  Kinetic    16.15605    19.01289    14.78108     0.45598    -0.55277     3.54891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.21505    -0.05209    -1.77483     0.18561    -0.22501     1.44470
  in kB      -1.94673    -0.08346    -2.84360     0.29738    -0.36050     2.31467
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -1.937      -0.083      -2.836       0.296      -0.362       2.323

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.174E+01 -.135E+02   -.112E+02 0.175E+01 0.136E+02   0.217E+01 -.338E+00 -.263E+01   -.109E-05 0.271E-06 -.503E-06
   -.111E+02 0.174E+01 0.135E+02   0.112E+02 -.175E+01 -.136E+02   -.217E+01 0.338E+00 0.263E+01   0.109E-05 -.271E-06 0.503E-06
 -----------------------------------------------------------------------------------------------
   -.231E-12 0.333E-14 -.675E-13   0.000E+00 0.000E+00 0.000E+00   -.328E-11 -.225E-11 0.134E-12   0.122E-12 0.927E-14 -.138E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71505      5.04438      5.34544         2.094656     -0.326230     -2.539402
      5.28495      4.95562      4.65456        -2.094656      0.326230      2.539402
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441732 eV

  energy  without entropy=       -6.48441732  energy(sigma->0) =       -6.48441732
 d Force =-0.7752967E-06[-0.964E-04, 0.948E-04]  d Energy = 0.5951221E-05-0.673E-05
 d Force =-0.2205506E-05[ 0.511E-03,-0.516E-03]  d Ewald  =-0.2205560E-05 0.539E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1399: real time      0.1399


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484417  see above
  kinetic energy EKIN   =         0.006026
  kin. lattice  EKIN_LAT=         0.000000  (temperature   69.93 K)
  nose potential ES     =        -0.039655
  nose kinetic   EPS    =         0.035017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483029 eV

  maximum distance moved by ions :      0.40E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0869: real time      0.0869
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0109: real time      0.0109
     LOOP+:  cpu time      3.1325: real time      3.1361


--------------------------------------- Ionic step      188  -------------------------------------------




--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0472: real time      0.0473
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1101: real time      0.1102
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3496: real time      0.3497

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6076218E-05  (-0.7273245E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355561 magnetization 

 Broyden mixing:
  rms(total) = 0.71835E-03    rms(broyden)= 0.71523E-03
  rms(prec ) = 0.87078E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283080
  -Hartree energ DENC   =       -24.94401521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597804
  PAW double counting   =        15.51382748      -15.54965639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706202
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441087 eV

  energy without entropy =       -6.48441087  energy(sigma->0) =       -6.48441087


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1056: real time      0.1056
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3311: real time      0.3312

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2925417E-05  (-0.1862496E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Broyden mixing:
  rms(total) = 0.49984E-03    rms(broyden)= 0.49948E-03
  rms(prec ) = 0.61208E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8802
  2.8802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283080
  -Hartree energ DENC   =       -24.94404501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598141
  PAW double counting   =        15.51395927      -15.54978782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703888
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441379 eV

  energy without entropy =       -6.48441379  energy(sigma->0) =       -6.48441379


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0308: real time      0.0308
       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) :-0.1833867E-06  (-0.1417216E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283080
  -Hartree energ DENC   =       -24.94399940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597347
  PAW double counting   =        15.51337060      -15.54919948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707641
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441398 eV

  energy without entropy =       -6.48441398  energy(sigma->0) =       -6.48441398


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4084     alpha+bet : -0.0552

 val. band max:       -9.6585382035   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2059836932   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4525545103
 Fermi energy:        -9.5845063744

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2060      0.00000
      3      -0.1754      0.00000
      4       0.8900      0.00000
      5       0.8999      0.00000
      6       1.3365      0.00000
      7       1.3609      0.00000
      8       1.3984      0.00000
      9       1.7501      0.00000
     10       2.2330      0.00000
     11       2.2497      0.00000
     12       2.6596      0.00000
     13       2.6672      0.00000
     14       2.7173      0.00000
     15       2.8326      0.00000
     16       2.8539      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.003
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.337  -0.005
 -0.003  -0.007  -0.001  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.024  -0.190   0.154
 -0.368   0.054   0.004   0.028  -0.022
 -0.024   0.004   0.000   0.002  -0.001
 -0.190   0.028   0.002   0.014  -0.012
  0.154  -0.022  -0.001  -0.012   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1422: real time      0.1422
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.56669    -2.58312     6.86926    -0.97377     1.20209    -7.71531
  Hartree     8.47198     7.45249     9.01956    -0.15806     0.19511    -1.25224
  E(xc)      -5.51886    -5.60822    -5.47097    -0.01427     0.01761    -0.11301
  Local     -19.32303   -13.95285   -22.20700     0.84460    -1.04261     6.69163
  n-local    -4.83621    -4.61596    -4.95451     0.03517    -0.04341     0.27862
  augment     0.22155     0.23206     0.21592     0.00167    -0.00206     0.01327
  Kinetic    16.21864    19.01438    14.71703     0.44635    -0.55103     3.53683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.18951    -0.05148    -1.80097     0.18169    -0.22430     1.43978
  in kB      -1.90580    -0.08248    -2.88547     0.29110    -0.35937     2.30678
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -1.893      -0.082      -2.877       0.289      -0.361       2.317

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.110E+02 -.172E+01 -.136E+02   -.111E+02 0.173E+01 0.137E+02   0.215E+01 -.335E+00 -.265E+01   -.115E-04 0.246E-05 -.209E-05
   -.110E+02 0.172E+01 0.136E+02   0.111E+02 -.173E+01 -.137E+02   -.215E+01 0.335E+00 0.265E+01   0.115E-04 -.246E-05 0.209E-05
 -----------------------------------------------------------------------------------------------
   -.469E-12 0.326E-12 0.583E-12   0.000E+00 0.000E+00 0.000E+00   -.453E-11 -.434E-11 0.445E-11   0.453E-12 -.376E-12 -.487E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71810      5.04392      5.34800         2.072141     -0.322801     -2.558239
      5.28190      4.95608      4.65200        -2.072141      0.322801      2.558239
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441398 eV

  energy  without entropy=       -6.48441398  energy(sigma->0) =       -6.48441398
 d Force =-0.7693667E-06[-0.119E-03, 0.118E-03]  d Energy =-0.3339786E-05 0.257E-05
 d Force =-0.2653727E-05[ 0.632E-03,-0.637E-03]  d Ewald  =-0.2653808E-05 0.812E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484414  see above
  kinetic energy EKIN   =         0.007491
  kin. lattice  EKIN_LAT=         0.000000  (temperature   86.93 K)
  nose potential ES     =        -0.045270
  nose kinetic   EPS    =         0.039182
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483011 eV

  maximum distance moved by ions :      0.45E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0913: real time      0.0913
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0107: real time      0.0108
     LOOP+:  cpu time      1.4898: real time      1.4921


--------------------------------------- Ionic step      189  -------------------------------------------




--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0694
    SETDIJ:  cpu time      0.0475: real time      0.0476
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1109: real time      0.1109
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3519: real time      0.3520

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8053913E-05  (-0.9102951E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355553 magnetization 

 Broyden mixing:
  rms(total) = 0.79388E-03    rms(broyden)= 0.79025E-03
  rms(prec ) = 0.98571E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283403
  -Hartree energ DENC   =       -24.94402153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598083
  PAW double counting   =        15.51340990      -15.54923878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705661
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440574 eV

  energy without entropy =       -6.48440574  energy(sigma->0) =       -6.48440574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1091: real time      0.1091
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3316: real time      0.3317

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3063231E-05  (-0.2324647E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.55391E-03    rms(broyden)= 0.55350E-03
  rms(prec ) = 0.69493E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8269
  2.8269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283403
  -Hartree energ DENC   =       -24.94383796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97595274
  PAW double counting   =        15.51309925      -15.54892698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721631
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440880 eV

  energy without entropy =       -6.48440880  energy(sigma->0) =       -6.48440880


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0310: real time      0.0310
       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) :-0.6225899E-06  (-0.1601578E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283403
  -Hartree energ DENC   =       -24.94407659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598808
  PAW double counting   =        15.51312280      -15.54895208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701210
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440943 eV

  energy without entropy =       -6.48440943  energy(sigma->0) =       -6.48440943


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0598
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4130     alpha+bet : -0.0552

 val. band max:       -9.6585060478   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2055858188   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4529202290
 Fermi energy:        -9.5845053740

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2056      0.00000
      3      -0.1800      0.00000
      4       0.8884      0.00000
      5       0.8985      0.00000
      6       1.3268      0.00000
      7       1.3590      0.00000
      8       1.3938      0.00000
      9       1.7478      0.00000
     10       2.2241      0.00000
     11       2.2421      0.00000
     12       2.6608      0.00000
     13       2.6652      0.00000
     14       2.7138      0.00000
     15       2.8245      0.00000
     16       2.8487      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.003
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.337  -0.005
 -0.003  -0.007  -0.001  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.024  -0.192   0.152
 -0.368   0.054   0.003   0.028  -0.022
 -0.024   0.003   0.000   0.002  -0.001
 -0.192   0.028   0.002   0.015  -0.012
  0.152  -0.022  -0.001  -0.012   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1356: real time      0.1357
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0846: real time      0.0846
    FORHAR:  cpu time      0.0122: real time      0.0122
    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       3.41357    -2.58674     7.02601    -0.95040     1.19740    -7.68295
  Hartree     8.44656     7.45188     9.04557    -0.15426     0.19435    -1.24698
  E(xc)      -5.52111    -5.60829    -5.46870    -0.01392     0.01754    -0.11254
  Local     -19.18928   -13.94968   -22.34391     0.82432    -1.03854     6.66355
  n-local    -4.83072    -4.61583    -4.96013     0.03432    -0.04324     0.27745
  augment     0.22181     0.23207     0.21566     0.00164    -0.00205     0.01321
  Kinetic    16.28833    19.01601    14.64568     0.43562    -0.54887     3.52197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.16110    -0.05084    -1.83007     0.17731    -0.22342     1.43372
  in kB      -1.86029    -0.08146    -2.93210     0.28408    -0.35796     2.29707
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.62 kB
  Total+kin.    -1.845      -0.081      -2.921       0.282      -0.360       2.310

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.109E+02 -.170E+01 -.137E+02   -.110E+02 0.171E+01 0.138E+02   0.212E+01 -.331E+00 -.267E+01   0.589E-05 0.303E-06 -.984E-05
   -.109E+02 0.170E+01 0.137E+02   0.110E+02 -.171E+01 -.138E+02   -.212E+01 0.331E+00 0.267E+01   -.589E-05 -.303E-06 0.984E-05
 -----------------------------------------------------------------------------------------------
   0.536E-12 0.108E-11 -.570E-12   0.000E+00 0.000E+00 0.000E+00   -.565E-11 0.254E-11 -.365E-11   -.371E-12 -.979E-12 0.531E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72155      5.04339      5.35083         2.046840     -0.318953     -2.579002
      5.27845      4.95661      4.64917        -2.046840      0.318953      2.579002
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440943 eV

  energy  without entropy=       -6.48440943  energy(sigma->0) =       -6.48440943
 d Force =-0.9242026E-06[-0.149E-03, 0.147E-03]  d Energy =-0.4551479E-05 0.363E-05
 d Force =-0.3216238E-05[ 0.790E-03,-0.796E-03]  d Ewald  =-0.3226220E-05 0.998E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1399: real time      0.1399


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484409  see above
  kinetic energy EKIN   =         0.009422
  kin. lattice  EKIN_LAT=         0.000000  (temperature  109.34 K)
  nose potential ES     =        -0.051186
  nose kinetic   EPS    =         0.043187
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482987 eV

  maximum distance moved by ions :      0.50E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 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      0.0093: real time      0.0094
     LOOP+:  cpu time      1.4830: real time      1.4852


--------------------------------------- Ionic step      190  -------------------------------------------




--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    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      0.1071: real time      0.1071
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3470: real time      0.3471

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9155152E-05  (-0.1150839E-02)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355557 magnetization 

 Broyden mixing:
  rms(total) = 0.88768E-03    rms(broyden)= 0.88360E-03
  rms(prec ) = 0.11062E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283795
  -Hartree energ DENC   =       -24.94407843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599306
  PAW double counting   =        15.51306959      -15.54889873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31700953
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439965 eV

  energy without entropy =       -6.48439965  energy(sigma->0) =       -6.48439965


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1088: real time      0.1088
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3318: real time      0.3319

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4338409E-05  (-0.2916096E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.61964E-03    rms(broyden)= 0.61916E-03
  rms(prec ) = 0.78180E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8502
  2.8502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283795
  -Hartree energ DENC   =       -24.94389102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596326
  PAW double counting   =        15.51261811      -15.54844621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31717251
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440399 eV

  energy without entropy =       -6.48440399  energy(sigma->0) =       -6.48440399


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0518: real time      0.0519
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0310: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1092: real time      0.1092
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3384: real time      0.3385

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1907260E-05  (-0.2017302E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.67514E-04    rms(broyden)= 0.67184E-04
  rms(prec ) = 0.13799E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8896
  0.9863  2.7929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283795
  -Hartree energ DENC   =       -24.94406640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598889
  PAW double counting   =        15.51255537      -15.54838451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31702362
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440589 eV

  energy without entropy =       -6.48440589  energy(sigma->0) =       -6.48440589


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    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      0.1040: real time      0.1041
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3279: real time      0.3281

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1468534E-05  (-0.2646711E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.48058E-04    rms(broyden)= 0.48037E-04
  rms(prec ) = 0.11172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2497
  1.0089  3.2102  2.5299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283795
  -Hartree energ DENC   =       -24.94405820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598696
  PAW double counting   =        15.51252602      -15.54835508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703144
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440736 eV

  energy without entropy =       -6.48440736  energy(sigma->0) =       -6.48440736


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0482: 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      0.1034: real time      0.1034
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4262111E-05  (-0.2553888E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.14702E-04    rms(broyden)= 0.14699E-04
  rms(prec ) = 0.49127E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1901
  3.6478  2.7305  1.0018  1.3802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283795
  -Hartree energ DENC   =       -24.94403082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598035
  PAW double counting   =        15.51245406      -15.54828289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705671
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441162 eV

  energy without entropy =       -6.48441162  energy(sigma->0) =       -6.48441162


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.1001: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      0.3316: real time      0.3317

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2911793E-05  (-0.1113712E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.12310E-04    rms(broyden)= 0.12310E-04
  rms(prec ) = 0.28120E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5770
  5.1447  3.1113  2.6157  1.0245  0.9891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283795
  -Hartree energ DENC   =       -24.94402481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597769
  PAW double counting   =        15.51246241      -15.54829127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706293
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441454 eV

  energy without entropy =       -6.48441454  energy(sigma->0) =       -6.48441454


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0306: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1013: real time      0.1014
    MIXING:  cpu time      0.1009: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time      0.3316: real time      0.3318

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1703816E-05  (-0.6691518E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.56430E-05    rms(broyden)= 0.56430E-05
  rms(prec ) = 0.11223E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0945
  7.4276  3.7266  2.8667  2.5454  1.0052  0.9954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283795
  -Hartree energ DENC   =       -24.94402091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597609
  PAW double counting   =        15.51247908      -15.54830801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706687
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441624 eV

  energy without entropy =       -6.48441624  energy(sigma->0) =       -6.48441624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5767319E-06  (-0.2282754E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85283795
  -Hartree energ DENC   =       -24.94400710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597377
  PAW double counting   =        15.51245098      -15.54827982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707904
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441682 eV

  energy without entropy =       -6.48441682  energy(sigma->0) =       -6.48441682


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4107     alpha+bet : -0.0552

 val. band max:       -9.6585395184   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2070082615   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4515312570
 Fermi energy:        -9.5845053676

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2070      0.00000
      3      -0.1772      0.00000
      4       0.8896      0.00000
      5       0.9012      0.00000
      6       1.3354      0.00000
      7       1.3538      0.00000
      8       1.3980      0.00000
      9       1.7403      0.00000
     10       2.2375      0.00000
     11       2.2519      0.00000
     12       2.6500      0.00000
     13       2.6677      0.00000
     14       2.7214      0.00000
     15       2.8245      0.00000
     16       2.8543      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.003
 -4.032  -6.860   0.001   0.008  -0.007
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.008   0.001  -0.337  -0.005
 -0.003  -0.007  -0.001  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.023  -0.193   0.150
 -0.368   0.054   0.003   0.028  -0.022
 -0.023   0.003   0.000   0.002  -0.001
 -0.193   0.028   0.002   0.015  -0.012
  0.150  -0.022  -0.001  -0.012   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1353: 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      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.1012: real time      0.1012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.24219    -2.59081     7.20145    -0.92423     1.19156    -7.64290
  Hartree     8.41821     7.45121     9.07459    -0.15002     0.19341    -1.24049
  E(xc)      -5.52361    -5.60833    -5.46610    -0.01354     0.01745    -0.11195
  Local     -19.03968   -13.94613   -22.49705     0.80163    -1.03348     6.62882
  n-local    -4.82458    -4.61569    -4.96642     0.03338    -0.04303     0.27600
  augment     0.22211     0.23207     0.21537     0.00159    -0.00204     0.01315
  Kinetic    16.36607    19.01787    14.56609     0.42365    -0.54620     3.50365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.12955    -0.05006    -1.86234     0.17245    -0.22233     1.42628
  in kB      -1.80974    -0.08020    -2.98380     0.27630    -0.35622     2.28516
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -1.789      -0.080      -2.971       0.273      -0.359       2.301

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.107E+02 -.167E+01 -.138E+02   -.108E+02 0.169E+01 0.139E+02   0.209E+01 -.326E+00 -.270E+01   -.170E-05 0.397E-06 -.253E-06
   -.107E+02 0.167E+01 0.138E+02   0.108E+02 -.169E+01 -.139E+02   -.209E+01 0.326E+00 0.270E+01   0.170E-05 -.397E-06 0.253E-06
 -----------------------------------------------------------------------------------------------
   0.586E-13 -.453E-13 -.338E-13   0.000E+00 0.000E+00 0.000E+00   -.670E-11 0.448E-11 -.341E-11   -.380E-13 -.113E-13 0.545E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72546      5.04280      5.35397         2.018206     -0.314607     -2.602001
      5.27454      4.95720      4.64603        -2.018206      0.314607      2.602001
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441682 eV

  energy  without entropy=       -6.48441682  energy(sigma->0) =       -6.48441682
 d Force =-0.2772234E-06[-0.187E-03, 0.186E-03]  d Energy = 0.7390913E-05-0.767E-05
 d Force =-0.3924740E-05[ 0.999E-03,-0.101E-02]  d Ewald  =-0.3924938E-05 0.199E-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  =        -6.484417  see above
  kinetic energy EKIN   =         0.011976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  138.97 K)
  nose potential ES     =        -0.057373
  nose kinetic   EPS    =         0.046847
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482967 eV

  maximum distance moved by ions :      0.57E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      0.0096
     LOOP+:  cpu time      3.1322: real time      3.1350


--------------------------------------- Ionic step      191  -------------------------------------------




--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    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      0.1031: real time      0.1031
    MIXING:  cpu time      0.0971: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3430: real time      0.3431

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1102073E-04  (-0.1468337E-02)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355553 magnetization 

 Broyden mixing:
  rms(total) = 0.10240E-02    rms(broyden)= 0.10195E-02
  rms(prec ) = 0.12410E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284277
  -Hartree energ DENC   =       -24.94402923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598265
  PAW double counting   =        15.51245653      -15.54828538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705899
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440522 eV

  energy without entropy =       -6.48440522  energy(sigma->0) =       -6.48440522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    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      0.1039: real time      0.1040
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3314: real time      0.3316

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6067937E-05  (-0.3652286E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.70930E-03    rms(broyden)= 0.70878E-03
  rms(prec ) = 0.86861E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8574
  2.8574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284277
  -Hartree energ DENC   =       -24.94401500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597883
  PAW double counting   =        15.51261476      -15.54844275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707633
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441129 eV

  energy without entropy =       -6.48441129  energy(sigma->0) =       -6.48441129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0481: 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      0.1291: real time      0.1292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7738860E-06  (-0.2782292E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284277
  -Hartree energ DENC   =       -24.94402688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597788
  PAW double counting   =        15.51182418      -15.54765312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31706332
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441206 eV

  energy without entropy =       -6.48441206  energy(sigma->0) =       -6.48441206


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4095     alpha+bet : -0.0552

 val. band max:       -9.6585316600   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2054989636   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4530326964
 Fermi energy:        -9.5845051229

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2055      0.00000
      3      -0.1766      0.00000
      4       0.8897      0.00000
      5       0.8987      0.00000
      6       1.3320      0.00000
      7       1.3626      0.00000
      8       1.3970      0.00000
      9       1.7522      0.00000
     10       2.2290      0.00000
     11       2.2473      0.00000
     12       2.6626      0.00000
     13       2.6666      0.00000
     14       2.7150      0.00000
     15       2.8301      0.00000
     16       2.8530      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.004  -0.003
 -4.032  -6.860   0.001   0.009  -0.006
  0.001   0.001  -0.344   0.001  -0.001
  0.004   0.009   0.001  -0.337  -0.005
 -0.003  -0.006  -0.001  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.023  -0.195   0.147
 -0.368   0.054   0.003   0.029  -0.022
 -0.023   0.003   0.000   0.002  -0.001
 -0.195   0.029   0.002   0.015  -0.011
  0.147  -0.022  -0.001  -0.011   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    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       3.04967    -2.59537     7.39854    -0.89482     1.18426    -7.59302
  Hartree     8.38625     7.45046     9.10732    -0.14524     0.19222    -1.23239
  E(xc)      -5.52637    -5.60840    -5.46329    -0.01311     0.01735    -0.11123
  Local     -18.87154   -13.94215   -22.66920     0.77612    -1.02714     6.58557
  n-local    -4.81769    -4.61552    -4.97347     0.03231    -0.04277     0.27420
  augment     0.22245     0.23208     0.21505     0.00154    -0.00203     0.01306
  Kinetic    16.45373    19.01995    14.47637     0.41015    -0.54285     3.48076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.09376    -0.04921    -1.89894     0.16695    -0.22097     1.41696
  in kB      -1.75240    -0.07885    -3.04244     0.26749    -0.35403     2.27022
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.61 kB
  Total+kin.    -1.726      -0.078      -3.026       0.263      -0.357       2.291

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.106E+02 -.165E+01 -.140E+02   -.106E+02 0.166E+01 0.141E+02   0.206E+01 -.321E+00 -.273E+01   -.134E-04 0.293E-05 -.820E-05
   -.106E+02 0.165E+01 0.140E+02   0.106E+02 -.166E+01 -.141E+02   -.206E+01 0.321E+00 0.273E+01   0.134E-04 -.293E-05 0.820E-05
 -----------------------------------------------------------------------------------------------
   0.485E-11 -.970E-12 -.265E-11   0.000E+00 0.000E+00 0.000E+00   -.168E-11 0.427E-11 -.696E-11   -.409E-11 0.876E-12 0.293E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72991      5.04212      5.35746         1.985353     -0.309620     -2.627743
      5.27009      4.95788      4.64254        -1.985353      0.309620      2.627743
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441206 eV

  energy  without entropy=       -6.48441206  energy(sigma->0) =       -6.48441206
 d Force =-0.2991488E-06[-0.240E-03, 0.239E-03]  d Energy =-0.4755638E-05 0.446E-05
 d Force =-0.4818706E-05[ 0.128E-02,-0.129E-02]  d Ewald  =-0.4819027E-05 0.321E-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  =        -6.484412  see above
  kinetic energy EKIN   =         0.015356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  178.20 K)
  nose potential ES     =        -0.063787
  nose kinetic   EPS    =         0.049916
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482927 eV

  maximum distance moved by ions :      0.65E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.419 BETA=-1.452
    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      1.4657: real time      1.4679


--------------------------------------- Ionic step      192  -------------------------------------------




--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3492: real time      0.3492

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5669474E-04  (-0.2669851E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.21707E-03    rms(broyden)= 0.21696E-03
  rms(prec ) = 0.44912E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284872
  -Hartree energ DENC   =       -24.94416409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97603010
  PAW double counting   =        15.51134439      -15.54717413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31692601
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435459 eV

  energy without entropy =       -6.48435459  energy(sigma->0) =       -6.48435459


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1039
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1074547E-04  (-0.6435743E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.14942E-03    rms(broyden)= 0.14942E-03
  rms(prec ) = 0.35712E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4175
  2.4175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284872
  -Hartree energ DENC   =       -24.94399641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600078
  PAW double counting   =        15.51110880      -15.54693753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707613
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48436534 eV

  energy without entropy =       -6.48436534  energy(sigma->0) =       -6.48436534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2562085E-04  (-0.2166835E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.51567E-04    rms(broyden)= 0.51566E-04
  rms(prec ) = 0.16869E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9752
  1.0229  2.9275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284872
  -Hartree energ DENC   =       -24.94423112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97602502
  PAW double counting   =        15.51149853      -15.54732782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31689070
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439096 eV

  energy without entropy =       -6.48439096  energy(sigma->0) =       -6.48439096


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3277: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9204647E-05  (-0.3239283E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.48075E-04    rms(broyden)= 0.48075E-04
  rms(prec ) = 0.12207E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7692
  4.7077  1.0083  2.5916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284872
  -Hartree energ DENC   =       -24.94420226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97601497
  PAW double counting   =        15.51140745      -15.54723662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31691885
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440016 eV

  energy without entropy =       -6.48440016  energy(sigma->0) =       -6.48440016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1041
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1302334E-04  (-0.8305885E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.20319E-04    rms(broyden)= 0.20319E-04
  rms(prec ) = 0.46813E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0699
  5.7504  1.0186  3.1712  2.3394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284872
  -Hartree energ DENC   =       -24.94397038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597044
  PAW double counting   =        15.51100465      -15.54683307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711997
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441319 eV

  energy without entropy =       -6.48441319  energy(sigma->0) =       -6.48441319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1004: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time      0.3340: real time      0.3341

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3837816E-05  (-0.1661732E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.55760E-05    rms(broyden)= 0.55760E-05
  rms(prec ) = 0.13537E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1592
  7.5146  3.7760  2.5513  0.9770  0.9770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284872
  -Hartree energ DENC   =       -24.94404615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597944
  PAW double counting   =        15.51126820      -15.54709730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705636
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441702 eV

  energy without entropy =       -6.48441702  energy(sigma->0) =       -6.48441702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0508
    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      0.1298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3134450E-06  (-0.7779377E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85284872
  -Hartree energ DENC   =       -24.94404606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597930
  PAW double counting   =        15.51126323      -15.54709228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31705667
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441734 eV

  energy without entropy =       -6.48441734  energy(sigma->0) =       -6.48441734


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4132     alpha+bet : -0.0552

 val. band max:       -9.6585283340   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2072783453   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4512499887
 Fermi energy:        -9.5844929562

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2073      0.00000
      3      -0.1791      0.00000
      4       0.8891      0.00000
      5       0.9027      0.00000
      6       1.3270      0.00000
      7       1.3580      0.00000
      8       1.3937      0.00000
      9       1.7340      0.00000
     10       2.2327      0.00000
     11       2.2486      0.00000
     12       2.6466      0.00000
     13       2.6681      0.00000
     14       2.7238      0.00000
     15       2.8139      0.00000
     16       2.8545      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.004  -0.003
 -4.032  -6.860   0.001   0.009  -0.006
  0.000   0.001  -0.344   0.001  -0.001
  0.004   0.009   0.001  -0.337  -0.005
 -0.003  -0.006  -0.001  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.023  -0.197   0.145
 -0.368   0.054   0.003   0.029  -0.021
 -0.023   0.003   0.000   0.002  -0.001
 -0.197   0.029   0.002   0.015  -0.011
  0.145  -0.021  -0.001  -0.011   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1333: real time      0.1333
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    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       2.83287    -2.60051     7.62049    -0.86170     1.17506    -7.53053
  Hartree     8.35035     7.44959     9.14406    -0.13987     0.19073    -1.22225
  E(xc)      -5.52956    -5.60848    -5.46002    -0.01262     0.01721    -0.11030
  Local     -18.68225   -13.93764   -22.86297     0.74739    -1.01917     6.53136
  n-local    -4.80992    -4.61533    -4.98143     0.03112    -0.04243     0.27195
  augment     0.22284     0.23209     0.21469     0.00149    -0.00201     0.01296
  Kinetic    16.55215    19.02227    14.37557     0.39499    -0.53864     3.45214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.05378    -0.04827    -1.93987     0.16079    -0.21926     1.40532
  in kB      -1.68835    -0.07734    -3.10802     0.25761    -0.35129     2.25157
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.61 kB
  Total+kin.    -1.654      -0.077      -3.088       0.252      -0.355       2.278

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.162E+01 -.141E+02   -.104E+02 0.163E+01 0.142E+02   0.202E+01 -.315E+00 -.276E+01   0.189E-05 0.494E-07 -.100E-04
   -.104E+02 0.162E+01 0.141E+02   0.104E+02 -.163E+01 -.142E+02   -.202E+01 0.315E+00 0.276E+01   -.189E-05 -.494E-07 0.100E-04
 -----------------------------------------------------------------------------------------------
   -.205E-11 0.290E-12 0.232E-11   0.000E+00 0.000E+00 0.000E+00   0.882E-11 -.109E-11 0.363E-11   0.149E-11 -.229E-12 -.199E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73502      5.04135      5.36135         1.947880     -0.303947     -2.656298
      5.26498      4.95865      4.63865        -1.947880      0.303947      2.656298
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441734 eV

  energy  without entropy=       -6.48441734  energy(sigma->0) =       -6.48441734
 d Force =-0.3776404E-06[-0.307E-03, 0.307E-03]  d Energy = 0.5276937E-05-0.565E-05
 d Force =-0.5945217E-05[ 0.164E-02,-0.165E-02]  d Ewald  =-0.5945733E-05 0.516E-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  =        -6.484417  see above
  kinetic energy EKIN   =         0.019821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.02 K)
  nose potential ES     =        -0.070372
  nose kinetic   EPS    =         0.052081
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482887 eV

  maximum distance moved by ions :      0.74E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.430 BETA=-1.466
    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      0.0095
     LOOP+:  cpu time      2.7859: real time      2.7886


--------------------------------------- Ionic step      193  -------------------------------------------




--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    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      0.1014: real time      0.1014
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3452

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3983351E-04  (-0.5950400E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355582 magnetization 

 Broyden mixing:
  rms(total) = 0.17974E-03    rms(broyden)= 0.17961E-03
  rms(prec ) = 0.36182E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285608
  -Hartree energ DENC   =       -24.94385214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597211
  PAW double counting   =        15.51017826      -15.54600570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31721223
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48437719 eV

  energy without entropy =       -6.48437719  energy(sigma->0) =       -6.48437719


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6586658E-05  (-0.5908224E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355574 magnetization 

 Broyden mixing:
  rms(total) = 0.12241E-03    rms(broyden)= 0.12240E-03
  rms(prec ) = 0.28451E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3902
  2.3902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285608
  -Hartree energ DENC   =       -24.94411099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600851
  PAW double counting   =        15.51058934      -15.54641804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31699510
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48438378 eV

  energy without entropy =       -6.48438378  energy(sigma->0) =       -6.48438378


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1500122E-04  (-0.1120661E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.39371E-04    rms(broyden)= 0.39370E-04
  rms(prec ) = 0.13398E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0376
  1.1115  2.9637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285608
  -Hartree energ DENC   =       -24.94412342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600259
  PAW double counting   =        15.51055234      -15.54638151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31699128
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439878 eV

  energy without entropy =       -6.48439878  energy(sigma->0) =       -6.48439878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3285

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6601424E-05  (-0.2329184E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.36024E-04    rms(broyden)= 0.36024E-04
  rms(prec ) = 0.93163E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7353
  4.6030  1.0013  2.6018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285608
  -Hartree energ DENC   =       -24.94409629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599436
  PAW double counting   =        15.51050090      -15.54632999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31701686
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440538 eV

  energy without entropy =       -6.48440538  energy(sigma->0) =       -6.48440538


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1034: real time      0.1034
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9090597E-05  (-0.5477731E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.15894E-04    rms(broyden)= 0.15894E-04
  rms(prec ) = 0.36827E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5238
  6.9770  3.6513  0.9959  2.4712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285608
  -Hartree energ DENC   =       -24.94401887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597692
  PAW double counting   =        15.51041276      -15.54624138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31708641
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441447 eV

  energy without entropy =       -6.48441447  energy(sigma->0) =       -6.48441447


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0998: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time      0.3306: real time      0.3307

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2921846E-05  (-0.1412181E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.38690E-05    rms(broyden)= 0.38690E-05
  rms(prec ) = 0.10171E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1563
  7.3955  3.7538  2.5737  1.0775  0.9812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285608
  -Hartree energ DENC   =       -24.94403791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597774
  PAW double counting   =        15.51049903      -15.54632794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707083
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441739 eV

  energy without entropy =       -6.48441739  energy(sigma->0) =       -6.48441739


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2801521E-06  (-0.3104432E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85285608
  -Hartree energ DENC   =       -24.94403217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597667
  PAW double counting   =        15.51048232      -15.54631119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31707581
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441767 eV

  energy without entropy =       -6.48441767  energy(sigma->0) =       -6.48441767


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4121     alpha+bet : -0.0552

 val. band max:       -9.6585379059   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060920580   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4524458479
 Fermi energy:        -9.5844365081

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2061      0.00000
      3      -0.1781      0.00000
      4       0.8888      0.00000
      5       0.8965      0.00000
      6       1.3178      0.00000
      7       1.3666      0.00000
      8       1.3994      0.00000
      9       1.7438      0.00000
     10       2.2360      0.00000
     11       2.2506      0.00000
     12       2.6579      0.00000
     13       2.6644      0.00000
     14       2.7140      0.00000
     15       2.8103      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
 -2.340  -4.032   0.000   0.004  -0.003
 -4.032  -6.860   0.001   0.009  -0.006
  0.000   0.001  -0.344   0.001  -0.001
  0.004   0.009   0.001  -0.337  -0.005
 -0.003  -0.006  -0.001  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.022  -0.200   0.142
 -0.368   0.054   0.003   0.029  -0.021
 -0.022   0.003   0.000   0.002  -0.001
 -0.200   0.029   0.002   0.016  -0.011
  0.142  -0.021  -0.001  -0.011   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1330: real time      0.1330
    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      0.1007: 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       2.58854    -2.60632     7.87063    -0.82436     1.16343    -7.45188
  Hartree     8.30984     7.44863     9.18554    -0.13381     0.18884    -1.20948
  E(xc)      -5.53311    -5.60856    -5.45639    -0.01207     0.01704    -0.10915
  Local     -18.46890   -13.93258   -23.08141     0.71500    -1.00908     6.46314
  n-local    -4.80117    -4.61513    -4.99039     0.02977    -0.04201     0.26911
  augment     0.22327     0.23209     0.21427     0.00142    -0.00200     0.01282
  Kinetic    16.66323    19.02492    14.26186     0.37786    -0.53331     3.41607
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.00854    -0.04719    -1.98616     0.15381    -0.21710     1.39063
  in kB      -1.61586    -0.07560    -3.18218     0.24643    -0.34783     2.22804
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.60 kB
  Total+kin.    -1.570      -0.075      -3.157       0.239      -0.353       2.262

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+02 -.158E+01 -.143E+02   -.102E+02 0.159E+01 0.144E+02   0.198E+01 -.308E+00 -.279E+01   0.503E-05 -.104E-05 -.201E-05
   -.101E+02 0.158E+01 0.143E+02   0.102E+02 -.159E+01 -.144E+02   -.198E+01 0.308E+00 0.279E+01   -.503E-05 0.104E-05 0.201E-05
 -----------------------------------------------------------------------------------------------
   -.520E-12 0.107E-12 0.744E-12   0.000E+00 0.000E+00 0.000E+00   0.327E-11 0.332E-11 -.221E-11   0.362E-12 -.417E-13 -.563E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74090      5.04045      5.36569         1.904644     -0.297389     -2.688213
      5.25910      4.95955      4.63431        -1.904644      0.297389      2.688213
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441767 eV

  energy  without entropy=       -6.48441767  energy(sigma->0) =       -6.48441767
 d Force = 0.8700282E-07[-0.398E-03, 0.399E-03]  d Energy = 0.3349421E-06-0.248E-06
 d Force =-0.7358997E-05[ 0.213E-02,-0.214E-02]  d Ewald  =-0.7359839E-05 0.842E-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  =        -6.484418  see above
  kinetic energy EKIN   =         0.025680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.00 K)
  nose potential ES     =        -0.077056
  nose kinetic   EPS    =         0.052959
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482835 eV

  maximum distance moved by ions :      0.84E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.435 BETA=-1.475
    WAVPRE:  cpu time      0.0840: real time      0.0840
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.7799: real time      2.7826


--------------------------------------- Ionic step      194  -------------------------------------------




--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1008: real time      0.1009
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3441

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8955466E-05  (-0.3221233E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355558 magnetization 

 Broyden mixing:
  rms(total) = 0.79494E-04    rms(broyden)= 0.79468E-04
  rms(prec ) = 0.14725E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286520
  -Hartree energ DENC   =       -24.94412101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599415
  PAW double counting   =        15.50992842      -15.54575807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31700356
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440844 eV

  energy without entropy =       -6.48440844  energy(sigma->0) =       -6.48440844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0481: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1290092E-05  (-0.1925399E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.48629E-04    rms(broyden)= 0.48625E-04
  rms(prec ) = 0.10887E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1236
  1.1236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286520
  -Hartree energ DENC   =       -24.94380826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594651
  PAW double counting   =        15.50944178      -15.54526998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727139
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440973 eV

  energy without entropy =       -6.48440973  energy(sigma->0) =       -6.48440973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0350: real time      0.0350
       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      0.3354: real time      0.3355

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1275355E-05  (-0.2041020E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.30140E-04    rms(broyden)= 0.30140E-04
  rms(prec ) = 0.81413E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9455
  0.9881  2.9028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286520
  -Hartree energ DENC   =       -24.94393109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596469
  PAW double counting   =        15.50965087      -15.54547945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31716765
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441100 eV

  energy without entropy =       -6.48441100  energy(sigma->0) =       -6.48441100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0980: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3253: real time      0.3254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2825445E-05  (-0.1228728E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355572 magnetization 

 Broyden mixing:
  rms(total) = 0.16303E-04    rms(broyden)= 0.16303E-04
  rms(prec ) = 0.38533E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1981
  1.0281  3.4049  2.1613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286520
  -Hartree energ DENC   =       -24.94414312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97599544
  PAW double counting   =        15.50992283      -15.54575204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31698857
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441383 eV

  energy without entropy =       -6.48441383  energy(sigma->0) =       -6.48441383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3321: real time      0.3322

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2328293E-05  (-0.9957496E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Broyden mixing:
  rms(total) = 0.58384E-05    rms(broyden)= 0.58384E-05
  rms(prec ) = 0.15575E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3709
  4.8618  0.9858  0.9858  2.6503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286520
  -Hartree energ DENC   =       -24.94399508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97597106
  PAW double counting   =        15.50961523      -15.54544365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31711534
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441616 eV

  energy without entropy =       -6.48441616  energy(sigma->0) =       -6.48441616


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1285: real time      0.1285

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4959718E-06  (-0.8640448E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85286520
  -Hartree energ DENC   =       -24.94398913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596973
  PAW double counting   =        15.50962457      -15.54545304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31712040
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441665 eV

  energy without entropy =       -6.48441665  energy(sigma->0) =       -6.48441665


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4127     alpha+bet : -0.0552

 val. band max:       -9.6585601997   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2067397924   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4518204072
 Fermi energy:        -9.5845491369

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2067      0.00000
      3      -0.1791      0.00000
      4       0.8889      0.00000
      5       0.8990      0.00000
      6       1.3363      0.00000
      7       1.3504      0.00000
      8       1.3944      0.00000
      9       1.7426      0.00000
     10       2.2289      0.00000
     11       2.2471      0.00000
     12       2.6526      0.00000
     13       2.6664      0.00000
     14       2.7177      0.00000
     15       2.8223      0.00000
     16       2.8504      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.004  -0.003
 -4.032  -6.860   0.001   0.009  -0.006
  0.000   0.001  -0.344   0.001  -0.001
  0.004   0.009   0.001  -0.336  -0.005
 -0.003  -0.006  -0.001  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.022  -0.202   0.138
 -0.368   0.054   0.003   0.030  -0.020
 -0.022   0.003   0.000   0.002  -0.001
 -0.202   0.030   0.002   0.016  -0.011
  0.138  -0.020  -0.001  -0.011   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1379: real time      0.1379
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       2.31359    -2.61285     8.15212    -0.78231     1.14869    -7.35259
  Hartree     8.26427     7.44756     9.23221    -0.12699     0.18645    -1.19337
  E(xc)      -5.53710    -5.60865    -5.45229    -0.01146     0.01682    -0.10769
  Local     -18.22882   -13.92687   -23.32723     0.67853    -0.99630     6.37704
  n-local    -4.79133    -4.61490    -5.00048     0.02825    -0.04148     0.26552
  augment     0.22375     0.23210     0.21379     0.00134    -0.00198     0.01265
  Kinetic    16.78824    19.02792    14.13391     0.35859    -0.52656     3.37057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.95764    -0.04595    -2.03822     0.14597    -0.21435     1.37212
  in kB      -1.53431    -0.07362    -3.26560     0.23386    -0.34343     2.19839
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.59 kB
  Total+kin.    -1.473      -0.072      -3.235       0.225      -0.350       2.242

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.987E+01 -.154E+01 -.145E+02   -.994E+01 0.155E+01 0.146E+02   0.192E+01 -.301E+00 -.283E+01   -.625E-05 0.137E-05 0.122E-04
   -.987E+01 0.154E+01 0.145E+02   0.994E+01 -.155E+01 -.146E+02   -.192E+01 0.301E+00 0.283E+01   0.625E-05 -.137E-05 -.122E-04
 -----------------------------------------------------------------------------------------------
   -.110E-11 0.167E-12 0.161E-11   0.000E+00 0.000E+00 0.000E+00   -.456E-11 0.333E-11 0.449E-11   0.818E-12 -.102E-12 -.120E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74768      5.03942      5.37051         1.854775     -0.289809     -2.723690
      5.25232      4.96058      4.62949        -1.854775      0.289809      2.723690
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441665 eV

  energy  without entropy=       -6.48441665  energy(sigma->0) =       -6.48441665
 d Force =-0.6596423E-06[-0.518E-03, 0.516E-03]  d Energy =-0.1020462E-05 0.361E-06
 d Force =-0.9116023E-05[ 0.276E-02,-0.278E-02]  d Ewald  =-0.9117397E-05 0.137E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1369: real time      0.1369


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484417  see above
  kinetic energy EKIN   =         0.033267
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.04 K)
  nose potential ES     =        -0.083740
  nose kinetic   EPS    =         0.052113
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482777 eV

  maximum distance moved by ions :      0.95E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.432 BETA=-1.475
    WAVPRE:  cpu time      0.0841: 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      2.4574: real time      2.4603


--------------------------------------- Ionic step      195  -------------------------------------------




--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0686
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3482: real time      0.3483

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2586079E-05  (-0.2766146E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355580 magnetization 

 Broyden mixing:
  rms(total) = 0.14421E-04    rms(broyden)= 0.14254E-04
  rms(prec ) = 0.25758E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85287646
  -Hartree energ DENC   =       -24.94410386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598765
  PAW double counting   =        15.50926920      -15.54509862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31703083
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441357 eV

  energy without entropy =       -6.48441357  energy(sigma->0) =       -6.48441357


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5575813E-06  (-0.1100884E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355580 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85287646
  -Hartree energ DENC   =       -24.94423332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97600722
  PAW double counting   =        15.50940830      -15.54523798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31692123
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48441413 eV

  energy without entropy =       -6.48441413  energy(sigma->0) =       -6.48441413


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4156     alpha+bet : -0.0552

 val. band max:       -9.6584606133   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2073927868   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4510678265
 Fermi energy:        -9.5844509703

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2074      0.00000
      3      -0.1810      0.00000
      4       0.8891      0.00000
      5       0.9039      0.00000
      6       1.3178      0.00000
      7       1.3625      0.00000
      8       1.3891      0.00000
      9       1.7244      0.00000
     10       2.2334      0.00000
     11       2.2472      0.00000
     12       2.6420      0.00000
     13       2.6677      0.00000
     14       2.7280      0.00000
     15       2.8077      0.00000
     16       2.8502      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.004  -0.003
 -4.032  -6.860   0.001   0.009  -0.006
  0.000   0.001  -0.344   0.001  -0.001
  0.004   0.009   0.001  -0.336  -0.005
 -0.003  -0.006  -0.001  -0.005  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.021  -0.205   0.134
 -0.368   0.054   0.003   0.030  -0.020
 -0.021   0.003   0.000   0.002  -0.001
 -0.205   0.030   0.002   0.017  -0.011
  0.134  -0.020  -0.001  -0.011   0.007


------------------------ 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      0.0131: real time      0.0131
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0958: real time      0.0959
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.00554    -2.62018     8.46751    -0.73517     1.13000    -7.22724
  Hartree     8.21318     7.44632     9.28448    -0.11933     0.18341    -1.17302
  E(xc)      -5.54161    -5.60880    -5.44775    -0.01077     0.01655    -0.10586
  Local     -17.95979   -13.92046   -23.60261     0.63765    -0.98008     6.26831
  n-local    -4.78028    -4.61462    -5.01177     0.02654    -0.04081     0.26100
  augment     0.22427     0.23211     0.21325     0.00127    -0.00194     0.01243
  Kinetic    16.92825    19.03119    13.99047     0.33698    -0.51799     3.31310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.90070    -0.04469    -2.09667     0.13717    -0.21086     1.34872
  in kB      -1.44308    -0.07160    -3.35924     0.21977    -0.33783     2.16088
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.58 kB
  Total+kin.    -1.362      -0.070      -3.322       0.207      -0.346       2.216

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+01 -.150E+01 -.147E+02   -.963E+01 0.151E+01 0.148E+02   0.186E+01 -.292E+00 -.287E+01   0.290E-04 -.400E-05 -.439E-04
   -.956E+01 0.150E+01 0.147E+02   0.963E+01 -.151E+01 -.148E+02   -.186E+01 0.292E+00 0.287E+01   -.290E-04 0.400E-05 0.439E-04
 -----------------------------------------------------------------------------------------------
   0.264E-11 -.550E-12 -.327E-11   0.000E+00 0.000E+00 0.000E+00   0.782E-13 -.337E-11 -.376E-11   -.191E-11 0.280E-12 0.259E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75549      5.03823      5.37584         1.797254     -0.281053     -2.762855
      5.24451      4.96177      4.62416        -1.797254      0.281053      2.762855
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48441413 eV

  energy  without entropy=       -6.48441413  energy(sigma->0) =       -6.48441413
 d Force =-0.1699848E-05[-0.670E-03, 0.667E-03]  d Energy =-0.2524469E-05 0.825E-06
 d Force =-0.1126355E-04[ 0.357E-02,-0.359E-02]  d Ewald  =-0.1126578E-04 0.223E-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  =        -6.484414  see above
  kinetic energy EKIN   =         0.042878
  kin. lattice  EKIN_LAT=         0.000000  (temperature  497.58 K)
  nose potential ES     =        -0.090300
  nose kinetic   EPS    =         0.049108
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482728 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0005: real time      0.0013
 Prediction of Wavefunctions ALPHA= 2.419 BETA=-1.464
    WAVPRE:  cpu time      0.0850: real time      0.0850
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1360: real time      1.1381


--------------------------------------- Ionic step      196  -------------------------------------------




--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0696
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1058
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3493: real time      0.3494

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5355932E-05  (-0.2770883E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355578 magnetization 

 Broyden mixing:
  rms(total) = 0.15326E-04    rms(broyden)= 0.14926E-04
  rms(prec ) = 0.32319E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289029
  -Hartree energ DENC   =       -24.94447023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97604535
  PAW double counting   =        15.50917089      -15.54500106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31672987
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440821 eV

  energy without entropy =       -6.48440821  energy(sigma->0) =       -6.48440821


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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      0.1038: real time      0.1038
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3249: real time      0.3251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1015758E-05  (-0.2180656E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Broyden mixing:
  rms(total) = 0.23707E-04    rms(broyden)= 0.23691E-04
  rms(prec ) = 0.38447E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1643
  0.1643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289029
  -Hartree energ DENC   =       -24.94442802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97603760
  PAW double counting   =        15.50902908      -15.54485907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31676554
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440923 eV

  energy without entropy =       -6.48440923  energy(sigma->0) =       -6.48440923


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0352: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1338: real time      0.1339

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3841631E-07  (-0.3882406E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85289029
  -Hartree energ DENC   =       -24.94441928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97603622
  PAW double counting   =        15.50901629      -15.54484625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31677296
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440927 eV

  energy without entropy =       -6.48440927  energy(sigma->0) =       -6.48440927


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0598       2 -41.0598
 
 
 
 E-fermi :  -9.5844     XC(G=0):  -0.4200     alpha+bet : -0.0552

 val. band max:       -9.6583864817   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2077113005   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4506751812
 Fermi energy:        -9.5843983847

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6584      2.00000
      2      -0.2077      0.00000
      3      -0.1849      0.00000
      4       0.8882      0.00000
      5       0.9048      0.00000
      6       1.3055      0.00000
      7       1.3640      0.00000
      8       1.3840      0.00000
      9       1.7152      0.00000
     10       2.2288      0.00000
     11       2.2431      0.00000
     12       2.6367      0.00000
     13       2.6668      0.00000
     14       2.7303      0.00000
     15       2.7952      0.00000
     16       2.8466      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.005  -0.003
 -4.032  -6.860   0.001   0.009  -0.006
  0.000   0.001  -0.344   0.001  -0.000
  0.005   0.009   0.001  -0.336  -0.005
 -0.003  -0.006  -0.000  -0.005  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.020  -0.208   0.129
 -0.368   0.054   0.003   0.030  -0.019
 -0.020   0.003   0.000   0.002  -0.001
 -0.208   0.030   0.002   0.017  -0.011
  0.129  -0.019  -0.001  -0.011   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    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       1.66319    -2.62834     8.81803    -0.68275     1.10640    -7.06950
  Hartree     8.15640     7.44495     9.34256    -0.11083     0.17958    -1.14742
  E(xc)      -5.54661    -5.60895    -5.44269    -0.01000     0.01621    -0.10355
  Local     -17.66082   -13.91332   -23.90865     0.59218    -0.95961     6.13148
  n-local    -4.76801    -4.61431    -5.02430     0.02465    -0.03996     0.25530
  augment     0.22484     0.23213     0.21264     0.00117    -0.00190     0.01217
  Kinetic    17.08381    19.03482    13.83107     0.31296    -0.50717     3.24078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.83746    -0.04329    -2.16160     0.12738    -0.20645     1.31926
  in kB      -1.34176    -0.06935    -3.46327     0.20409    -0.33078     2.11368
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -1.57 kB
  Total+kin.    -1.234      -0.067      -3.418       0.188      -0.341       2.183

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.921E+01 -.144E+01 -.149E+02   -.928E+01 0.145E+01 0.150E+02   0.180E+01 -.281E+00 -.291E+01   0.537E-04 -.746E-05 -.815E-04
   -.921E+01 0.144E+01 0.149E+02   0.928E+01 -.145E+01 -.150E+02   -.180E+01 0.281E+00 0.291E+01   -.537E-04 0.746E-05 0.815E-04
 -----------------------------------------------------------------------------------------------
   -.639E-12 0.239E-12 0.682E-12   0.000E+00 0.000E+00 0.000E+00   -.439E-11 0.330E-11 0.798E-11   0.399E-12 -.168E-12 -.866E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76449      5.03686      5.38167         1.731076     -0.270969     -2.805734
      5.23551      4.96314      4.61833        -1.731076      0.270969      2.805734
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440927 eV

  energy  without entropy=       -6.48440927  energy(sigma->0) =       -6.48440927
 d Force =-0.3080142E-05[-0.862E-03, 0.856E-03]  d Energy =-0.4859339E-05 0.178E-05
 d Force =-0.1381969E-04[ 0.458E-02,-0.461E-02]  d Ewald  =-0.1382324E-04 0.355E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484409  see above
  kinetic energy EKIN   =         0.054651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  634.20 K)
  nose potential ES     =        -0.096577
  nose kinetic   EPS    =         0.043631
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482704 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.395 BETA=-1.440
    WAVPRE:  cpu time      0.0842: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.4730: real time      1.4754


--------------------------------------- Ionic step      197  -------------------------------------------




--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3456: real time      0.3457

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5886346E-05  (-0.3551762E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355563 magnetization 

 Broyden mixing:
  rms(total) = 0.33221E-04    rms(broyden)= 0.32936E-04
  rms(prec ) = 0.52273E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290703
  -Hartree energ DENC   =       -24.94436143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97602828
  PAW double counting   =        15.50911071      -15.54493847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31683588
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440334 eV

  energy without entropy =       -6.48440334  energy(sigma->0) =       -6.48440334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9118134E-06  (-0.3003086E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355563 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85290703
  -Hartree energ DENC   =       -24.94411701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598932
  PAW double counting   =        15.50862396      -15.54445147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31704253
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440426 eV

  energy without entropy =       -6.48440426  energy(sigma->0) =       -6.48440426


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0599       2 -41.0599
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4194     alpha+bet : -0.0552

 val. band max:       -9.6585212627   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2075636421   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4509576206
 Fermi energy:        -9.5845365536

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6585      2.00000
      2      -0.2076      0.00000
      3      -0.1844      0.00000
      4       0.8885      0.00000
      5       0.9042      0.00000
      6       1.3089      0.00000
      7       1.3620      0.00000
      8       1.3846      0.00000
      9       1.7166      0.00000
     10       2.2290      0.00000
     11       2.2441      0.00000
     12       2.6382      0.00000
     13       2.6667      0.00000
     14       2.7298      0.00000
     15       2.7977      0.00000
     16       2.8459      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.005  -0.003
 -4.032  -6.860   0.001   0.009  -0.005
  0.000   0.001  -0.344   0.001  -0.000
  0.005   0.009   0.001  -0.336  -0.005
 -0.003  -0.005  -0.000  -0.005  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.019  -0.212   0.123
 -0.368   0.054   0.003   0.031  -0.018
 -0.019   0.003   0.000   0.002  -0.001
 -0.212   0.031   0.002   0.018  -0.010
  0.123  -0.018  -0.001  -0.010   0.006


------------------------ 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      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0959: real time      0.0960
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.28753    -2.63731     9.20268    -0.62518     1.07683    -6.87254
  Hartree     8.09416     7.44349     9.40636    -0.10148     0.17478    -1.11545
  E(xc)      -5.55200    -5.60902    -5.43706    -0.00916     0.01577    -0.10067
  Local     -17.33283   -13.90552   -24.24459     0.54225    -0.93397     5.96068
  n-local    -4.75458    -4.61400    -5.03810     0.02257    -0.03889     0.24819
  augment     0.22545     0.23214     0.21196     0.00107    -0.00186     0.01183
  Kinetic    17.25466    19.03899    13.65629     0.28657    -0.49362     3.15051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76787    -0.04148    -2.23271     0.11664    -0.20095     1.28255
  in kB      -1.23026    -0.06646    -3.57719     0.18688    -0.32196     2.05487
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =     -1.56 kB
  Total+kin.    -1.090      -0.063      -3.524       0.165      -0.335       2.141

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.881E+01 -.138E+01 -.152E+02   -.887E+01 0.139E+01 0.153E+02   0.172E+01 -.269E+00 -.296E+01   0.256E-05 0.599E-06 0.116E-05
   -.881E+01 0.138E+01 0.152E+02   0.887E+01 -.139E+01 -.153E+02   -.172E+01 0.269E+00 0.296E+01   -.256E-05 -.599E-06 -.116E-05
 -----------------------------------------------------------------------------------------------
   -.163E-11 -.158E-11 0.206E-11   0.000E+00 0.000E+00 0.000E+00   0.766E-11 -.544E-12 0.480E-13   0.165E-11 0.165E-11 -.152E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77477      5.03529      5.38798         1.655522     -0.259442     -2.852151
      5.22523      4.96471      4.61202        -1.655522      0.259442      2.852151
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440426 eV

  energy  without entropy=       -6.48440426  energy(sigma->0) =       -6.48440426
 d Force =-0.4721596E-05[-0.109E-02, 0.108E-02]  d Energy =-0.5012949E-05 0.291E-06
 d Force =-0.1674157E-04[ 0.581E-02,-0.584E-02]  d Ewald  =-0.1674708E-04 0.551E-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  =        -6.484404  see above
  kinetic energy EKIN   =         0.068365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  793.34 K)
  nose potential ES     =        -0.102377
  nose kinetic   EPS    =         0.035680
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482737 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.356 BETA=-1.400
    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      1.1312: real time      1.1334


--------------------------------------- Ionic step      198  -------------------------------------------




--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1090: real time      0.1091
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3524: real time      0.3525

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2507031E-05  (-0.3963101E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355580 magnetization 

 Broyden mixing:
  rms(total) = 0.59023E-04    rms(broyden)= 0.58625E-04
  rms(prec ) = 0.77255E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292693
  -Hartree energ DENC   =       -24.94344679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97588147
  PAW double counting   =        15.50791663      -15.54374205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31762346
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440084 eV

  energy without entropy =       -6.48440084  energy(sigma->0) =       -6.48440084


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1245: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2283022E-06  (-0.3157442E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0355580 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85292693
  -Hartree energ DENC   =       -24.94383196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594065
  PAW double counting   =        15.50857551      -15.54440294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729567
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48440106 eV

  energy without entropy =       -6.48440106  energy(sigma->0) =       -6.48440106


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4084     alpha+bet : -0.0552

 val. band max:       -9.6586478331   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2060677826   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4525800504
 Fermi energy:        -9.5846050334

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2061      0.00000
      3      -0.1754      0.00000
      4       0.8902      0.00000
      5       0.8983      0.00000
      6       1.3362      0.00000
      7       1.3612      0.00000
      8       1.3979      0.00000
      9       1.7461      0.00000
     10       2.2407      0.00000
     11       2.2524      0.00000
     12       2.6579      0.00000
     13       2.6670      0.00000
     14       2.7181      0.00000
     15       2.8323      0.00000
     16       2.8556      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.005  -0.003
 -4.032  -6.860   0.001   0.009  -0.005
  0.000   0.001  -0.344   0.001  -0.000
  0.005   0.009   0.001  -0.335  -0.005
 -0.003  -0.005  -0.000  -0.005  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.018  -0.216   0.117
 -0.368   0.054   0.003   0.032  -0.017
 -0.018   0.003   0.000   0.002  -0.001
 -0.216   0.032   0.002   0.018  -0.010
  0.117  -0.017  -0.001  -0.010   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1377: real time      0.1377
    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      0.0840
    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       0.88276    -2.64698     9.61715    -0.56309     1.04029    -6.62985
  Hartree     8.02709     7.44192     9.47511    -0.09140     0.16885    -1.07607
  E(xc)      -5.55784    -5.60911    -5.43099    -0.00825     0.01524    -0.09711
  Local     -16.97940   -13.89709   -24.60658     0.48839    -0.90227     5.75022
  n-local    -4.74011    -4.61368    -5.05297     0.02033    -0.03757     0.23943
  augment     0.22613     0.23215     0.21122     0.00097    -0.00179     0.01140
  Kinetic    17.43880    19.04353    13.46796     0.25810    -0.47687     3.03928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69283    -0.03952    -2.30935     0.10505    -0.19414     1.23730
  in kB      -1.11003    -0.06332    -3.69999     0.16830    -0.31105     1.98238
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -1.54 kB
  Total+kin.    -0.930      -0.059      -3.641       0.141      -0.327       2.086

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.835E+01 -.131E+01 -.154E+02   -.841E+01 0.132E+01 0.155E+02   0.163E+01 -.256E+00 -.301E+01   -.314E-04 0.507E-05 0.596E-04
   -.835E+01 0.131E+01 0.154E+02   0.841E+01 -.132E+01 -.155E+02   -.163E+01 0.256E+00 0.301E+01   0.314E-04 -.507E-05 -.596E-04
 -----------------------------------------------------------------------------------------------
   -.130E-11 0.100E-11 -.212E-11   0.000E+00 0.000E+00 0.000E+00   0.378E-12 0.467E-11 -.383E-11   -.614E-12 -.372E-12 0.445E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78640      5.03352      5.39465         1.570174     -0.246415     -2.901341
      5.21360      4.96648      4.60535        -1.570174      0.246415      2.901341
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48440106 eV

  energy  without entropy=       -6.48440106  energy(sigma->0) =       -6.48440106
 d Force =-0.4815223E-05[-0.135E-02, 0.134E-02]  d Energy =-0.3190542E-05-0.162E-05
 d Force =-0.1988609E-04[ 0.719E-02,-0.723E-02]  d Ewald  =-0.1989427E-04 0.819E-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  =        -6.484401  see above
  kinetic energy EKIN   =         0.083208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  965.59 K)
  nose potential ES     =        -0.107475
  nose kinetic   EPS    =         0.025821
  ---------------------------------------------------
  total energy   ETOTAL =        -6.482847 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.302 BETA=-1.344
    WAVPRE:  cpu time      0.0871: real time      0.0872
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1465: real time      1.1485


--------------------------------------- Ionic step      199  -------------------------------------------




--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0693
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3492: real time      0.3493

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7830346E-05  (-0.4878185E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355559 magnetization 

 Broyden mixing:
  rms(total) = 0.47814E-04    rms(broyden)= 0.46957E-04
  rms(prec ) = 0.64681E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294992
  -Hartree energ DENC   =       -24.94396947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596428
  PAW double counting   =        15.51001555      -15.54584616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719355
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439301 eV

  energy without entropy =       -6.48439301  energy(sigma->0) =       -6.48439301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1038: real time      0.1038
    MIXING:  cpu time      0.0965: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3250: real time      0.3251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1426988E-05  (-0.4436490E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355571 magnetization 

 Broyden mixing:
  rms(total) = 0.17456E-04    rms(broyden)= 0.17344E-04
  rms(prec ) = 0.34421E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0082
  1.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294992
  -Hartree energ DENC   =       -24.94378438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97593715
  PAW double counting   =        15.50982361      -15.54565249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31735465
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439443 eV

  energy without entropy =       -6.48439443  energy(sigma->0) =       -6.48439443


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1280: real time      0.1280

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9781541E-06  (-0.3382752E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0355571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85294992
  -Hartree energ DENC   =       -24.94386787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97594974
  PAW double counting   =        15.50998345      -15.54581221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31728487
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439541 eV

  energy without entropy =       -6.48439541  energy(sigma->0) =       -6.48439541


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5845     XC(G=0):  -0.4188     alpha+bet : -0.0552

 val. band max:       -9.6586424370   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2048764390   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4537659981
 Fermi energy:        -9.5845267104

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2049      0.00000
      3      -0.1839      0.00000
      4       0.8837      0.00000
      5       0.8907      0.00000
      6       1.2848      0.00000
      7       1.3810      0.00000
      8       1.3955      0.00000
      9       1.7465      0.00000
     10       2.2230      0.00000
     11       2.2440      0.00000
     12       2.6591      0.00000
     13       2.6705      0.00000
     14       2.6998      0.00000
     15       2.7836      0.00000
     16       2.8680      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.005  -0.002
 -4.032  -6.860   0.001   0.010  -0.005
  0.000   0.001  -0.344   0.001  -0.000
  0.005   0.010   0.001  -0.335  -0.004
 -0.002  -0.005  -0.000  -0.004  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.517  -0.368  -0.017  -0.219   0.110
 -0.368   0.054   0.003   0.032  -0.016
 -0.017   0.003   0.000   0.002  -0.001
 -0.219   0.032   0.002   0.019  -0.010
  0.110  -0.016  -0.001  -0.010   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1354: real time      0.1354
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0840: real time      0.0841
    FORHAR:  cpu time      0.0119: real time      0.0119
    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       0.45713    -2.65718    10.05300    -0.49773     0.99602    -6.33667
  Hartree     7.95651     7.44021     9.54735    -0.08079     0.16166    -1.02848
  E(xc)      -5.56404    -5.60928    -5.42467    -0.00729     0.01459    -0.09282
  Local     -16.60772   -13.88817   -24.98716     0.43170    -0.86388     5.49593
  n-local    -4.72487    -4.61331    -5.06857     0.01796    -0.03598     0.22884
  augment     0.22689     0.23217     0.21047     0.00086    -0.00171     0.01089
  Kinetic    17.63226    19.04811    13.26977     0.22814    -0.45658     2.90486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.61410    -0.03770    -2.39005     0.09284    -0.18588     1.18255
  in kB      -0.98389    -0.06040    -3.82929     0.14875    -0.29781     1.89466
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -1.53 kB
  Total+kin.    -0.761      -0.055      -3.766       0.115      -0.316       2.013

 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
 -----------------------------------------------------------------------------------------------
   0.785E+01 -.123E+01 -.157E+02   -.790E+01 0.124E+01 0.158E+02   0.153E+01 -.241E+00 -.306E+01   -.116E-04 0.956E-06 0.241E-04
   -.785E+01 0.123E+01 0.157E+02   0.790E+01 -.124E+01 -.158E+02   -.153E+01 0.241E+00 0.306E+01   0.116E-04 -.956E-06 -.241E-04
 -----------------------------------------------------------------------------------------------
   0.250E-11 0.342E-12 -.143E-11   0.000E+00 0.000E+00 0.000E+00   0.604E-12 -.903E-12 -.205E-11   -.699E-12 -.158E-12 0.272E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79935      5.03154      5.40155         1.474959     -0.231882     -2.951976
      5.20065      4.96846      4.59845        -1.474959      0.231882      2.951976
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439541 eV

  energy  without entropy=       -6.48439541  energy(sigma->0) =       -6.48439541
 d Force =-0.3160268E-05[-0.161E-02, 0.161E-02]  d Energy =-0.5653506E-05 0.249E-05
 d Force =-0.2297800E-04[ 0.862E-02,-0.866E-02]  d Ewald  =-0.2298944E-04 0.114E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1362: real time      0.1362


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.484395  see above
  kinetic energy EKIN   =         0.097625
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1132.88 K)
  nose potential ES     =        -0.111626
  nose kinetic   EPS    =         0.015369
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483027 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.233 BETA=-1.272
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.4631: real time      1.4652


--------------------------------------- Ionic step      200  -------------------------------------------




--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3458: real time      0.3459

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2817645E-05  (-0.4407475E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355546 magnetization 

 Broyden mixing:
  rms(total) = 0.67586E-04    rms(broyden)= 0.66735E-04
  rms(prec ) = 0.95895E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297555
  -Hartree energ DENC   =       -24.94446707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97604935
  PAW double counting   =        15.51307950      -15.54890806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31680731
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439162 eV

  energy without entropy =       -6.48439162  energy(sigma->0) =       -6.48439162


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0481: 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      0.1245: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8974380E-06  (-0.2569516E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0355546 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85297555
  -Hartree energ DENC   =       -24.94392968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596495
  PAW double counting   =        15.51221209      -15.54803878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31726306
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48439251 eV

  energy without entropy =       -6.48439251  energy(sigma->0) =       -6.48439251


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0600       2 -41.0600
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4161     alpha+bet : -0.0552

 val. band max:       -9.6586315321   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2057325030   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4528990290
 Fermi energy:        -9.5845813091

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2057      0.00000
      3      -0.1820      0.00000
      4       0.8871      0.00000
      5       0.8935      0.00000
      6       1.3168      0.00000
      7       1.3528      0.00000
      8       1.4017      0.00000
      9       1.7313      0.00000
     10       2.2428      0.00000
     11       2.2452      0.00000
     12       2.6553      0.00000
     13       2.6633      0.00000
     14       2.7134      0.00000
     15       2.8048      0.00000
     16       2.8569      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.005  -0.002
 -4.032  -6.860   0.001   0.010  -0.004
  0.000   0.001  -0.344   0.001  -0.000
  0.005   0.010   0.001  -0.335  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.016  -0.223   0.102
 -0.368   0.054   0.002   0.033  -0.015
 -0.016   0.002   0.000   0.001  -0.001
 -0.223   0.033   0.001   0.020  -0.009
  0.102  -0.015  -0.001  -0.009   0.004


------------------------ 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      0.0839: real time      0.0839
    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       0.02309    -2.66760    10.49749    -0.43100     0.94382    -5.99177
  Hartree     7.88453     7.43848     9.62105    -0.06996     0.15319    -0.97249
  E(xc)      -5.57035    -5.60943    -5.41821    -0.00631     0.01382    -0.08776
  Local     -16.22870   -13.87908   -25.37530     0.37382    -0.81860     5.19676
  n-local    -4.70932    -4.61293    -5.08448     0.01555    -0.03409     0.21639
  augment     0.22768     0.23220     0.20974     0.00074    -0.00162     0.01030
  Kinetic    17.82958    19.05281    13.06764     0.19754    -0.43265     2.74673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.53374    -0.03582    -2.47234     0.08038    -0.17613     1.11816
  in kB      -0.85515    -0.05738    -3.96112     0.12878    -0.28219     1.79149
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -1.51 kB
  Total+kin.    -0.590      -0.051      -3.898       0.088      -0.302       1.921

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.730E+01 -.115E+01 -.160E+02   -.735E+01 0.116E+01 0.161E+02   0.142E+01 -.224E+00 -.311E+01   -.128E-04 0.164E-05 0.260E-04
   -.730E+01 0.115E+01 0.160E+02   0.735E+01 -.116E+01 -.161E+02   -.142E+01 0.224E+00 0.311E+01   0.128E-04 -.164E-05 -.260E-04
 -----------------------------------------------------------------------------------------------
   0.393E-10 -.517E-12 0.987E-11   0.000E+00 0.000E+00 0.000E+00   0.107E-10 -.484E-11 0.215E-11   -.424E-10 -.192E-11 -.350E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81349      5.02938      5.40847         1.370885     -0.216018     -3.002691
      5.18651      4.97062      4.59153        -1.370885      0.216018      3.002691
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48439251 eV

  energy  without entropy=       -6.48439251  energy(sigma->0) =       -6.48439251
 d Force =-0.3700825E-05[-0.186E-02, 0.185E-02]  d Energy =-0.2898361E-05-0.802E-06
 d Force =-0.2561437E-04[ 0.991E-02,-0.996E-02]  d Ewald  =-0.2562915E-04 0.148E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.484393  see above
  kinetic energy EKIN   =         0.109422
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1269.78 K)
  nose potential ES     =        -0.114593
  nose kinetic   EPS    =         0.006329
  ---------------------------------------------------
  total energy   ETOTAL =        -6.483235 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:    -0.939 mean value of <T> :   293.577
 mean temperature <T/S>/<1/S>  :    31.732

 Prediction of Wavefunctions ALPHA= 2.152 BETA=-1.188
    WAVPRE:  cpu time      0.0843: real time      0.0858
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
    POTLOK:  cpu time      0.1387: real time      0.1389
    EDDIAG:  cpu time      0.0116: real time      0.0116
     LOOP+:  cpu time      1.2817: real time      1.2846
    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):      292.833
                            User time (sec):      264.448
                          System time (sec):       28.385
                         Elapsed time (sec):      293.310
  
                   Maximum memory used (kb):     2089472.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     13188845
                          Major page faults:            0
                 Voluntary context switches:        12400
