 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  22:01:40
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = 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 = 789101 0 0
   LBLUEOUT = .TRUE.
   SHAKETOL = 1e-8
   SHAKEMAXITER = 1000
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .FALSE.

 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR: H2 constrained radial coordinate
  positions in cartesian coordinates
  No initial velocities read in



  MD-specific parameters
                MDALGO =   2
                 CNEXP =     9.000   14.000
 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.458-   2 0.85
   2  0.500  0.500  0.542-   1 0.85
 

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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

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

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

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

 
 
 KPOINTS: H2 Gamma                                

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

 Generating k-lattice:

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

  Length of vectors
     0.100000000  0.100000000  0.100000000

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

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


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




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

 SYSTEM =  H2 constrained BlueMoon                 
 POSCAR =  H2 constrained radial coordinate        

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  18.59 18.59 18.59*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  400.0 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =    200    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    200    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     12    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =  300.0    initial temperature
   TEBEG  =  300.0;   TEEND  = 300.0 temperature during run
   SMASS  =   0.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.31E+15 period in steps = 0.40E+02 mass=   0.116E-30a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00
  Ionic Valenz
   ZVAL   =   1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       2.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     500.00      3374.17
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.206261  0.389778  0.578844  0.042544
  Thomas-Fermi vector in A             =   0.968418
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 molecular dynamics for ions
   using nose mass (canonical ensemble)
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            15
 reciprocal scheme for non local part
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


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


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


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

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

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


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


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

   base                                    :      30000. kBytes
   nonl-proj                               :       1941. kBytes
   fftplans                                :     141100. kBytes
   grid                                    :     218828. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :       6904. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 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      0.0013: real time      0.0013


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




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


    POTLOK:  cpu time      0.1181: real time      0.1181
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.3005: real time      0.3043
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4842: real time      0.4881

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

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

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


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




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


     EDDAV:  cpu time      0.0529: real time      0.0531
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0530: real time      0.0531

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

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

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


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




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


     EDDAV:  cpu time      0.0664: real time      0.0664
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0664: real time      0.0665

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

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

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


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




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


     EDDAV:  cpu time      0.0427: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0427: real time      0.0430

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

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

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


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




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


     EDDAV:  cpu time      0.0579: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1892: real time      0.1893
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.3708: real time      0.3710

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

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

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

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


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




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


    POTLOK:  cpu time      0.0775: real time      0.0776
    SETDIJ:  cpu time      0.0681: real time      0.0681
     EDDAV:  cpu time      0.0589: real time      0.0589
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1357: real time      0.1358
    MIXING:  cpu time      0.1317: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time      0.4721: real time      0.4723

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0566: real time      0.0570
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0510: real time      0.0510
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1367: real time      0.1367
    MIXING:  cpu time      0.1223: real time      0.1240
    --------------------------------------------
      LOOP:  cpu time      0.4330: real time      0.4351

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1313: real time      0.1313
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4180: real time      0.4181

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0659: real time      0.0662
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1302: real time      0.1302
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4164: real time      0.4167

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1335: real time      0.1335
    MIXING:  cpu time      0.1259: real time      0.1259
    --------------------------------------------
      LOOP:  cpu time      0.4246: real time      0.4247

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0506: real time      0.0509
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1370: real time      0.1371
    MIXING:  cpu time      0.1253: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time      0.4356: real time      0.4361

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2561514E-03  (-0.8679328E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373216 magnetization 

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

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

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

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


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




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


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0672: real time      0.0673
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1356: real time      0.1374
    MIXING:  cpu time      0.1290: real time      0.1290
    --------------------------------------------
      LOOP:  cpu time      0.4325: real time      0.4344

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0580: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1363: real time      0.1364
    MIXING:  cpu time      0.1300: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time      0.4479: real time      0.4483

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0572: real time      0.0574
    SETDIJ:  cpu time      0.0663: real time      0.0662
     EDDAV:  cpu time      0.0592: real time      0.0592
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1361: real time      0.1361
    MIXING:  cpu time      0.1282: real time      0.1282
    --------------------------------------------
      LOOP:  cpu time      0.4470: real time      0.4473

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8646743E-04  (-0.7699111E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373256 magnetization 

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

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

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

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


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




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


    POTLOK:  cpu time      0.0659: real time      0.0660
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1295: real time      0.1297
    MIXING:  cpu time      0.1342: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time      0.4386: real time      0.4390

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0651: real time      0.0652
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1353: real time      0.1354
    MIXING:  cpu time      0.1324: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time      0.4422: real time      0.4423

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3507252E-05  (-0.1564372E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

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

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

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

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


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




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


    POTLOK:  cpu time      0.0569: real time      0.0587
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1363: real time      0.1365
    MIXING:  cpu time      0.1332: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time      0.4360: real time      0.4381

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0577: real time      0.0578
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0509: real time      0.0510
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1752: real time      0.1753

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1092237E-06  (-0.2404477E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

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

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


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




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

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

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1757      0.00000
      3       0.0141      0.00000
      4       0.9093      0.00000
      5       0.9093      0.00000
      6       1.3349      0.00000
      7       1.3675      0.00000
      8       1.3904      0.00000
      9       1.7976      0.00000
     10       2.2536      0.00000
     11       2.2536      0.00000
     12       2.6810      0.00000
     13       2.6810      0.00000
     14       2.7198      0.00000
     15       2.8402      0.00000
     16       2.8691      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000  -0.006  -0.000
 -4.032  -6.861  -0.000  -0.013  -0.000
 -0.000  -0.000  -0.343   0.000   0.000
 -0.006  -0.013   0.000  -0.329   0.000
 -0.000  -0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.000   0.281  -0.000
 -0.390   0.057  -0.000  -0.041   0.000
  0.000  -0.000   0.000   0.000  -0.000
  0.281  -0.041   0.000   0.030  -0.000
 -0.000   0.000  -0.000  -0.000   0.000


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


    CHARGE:  cpu time      0.1960: real time      0.1960
    FORLOC:  cpu time      0.0127: real time      0.0127
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.1235: real time      0.1235
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1352: real time      0.1355
    OFIELD:  cpu time      0.0000: real time      0.0000

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

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.15 kB
  Total+kin.     0.072      -0.039      -3.486       0.008      -0.003      -0.036

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.124E-08 -.207E-09 0.185E+02   0.136E-17 0.898E-18 -.199E+02   -.444E-09 -.691E-10 0.389E+01   0.191E-08 0.632E-09 0.151E-05
   -.142E-08 -.244E-09 -.185E+02   -.231E-17 -.198E-17 0.199E+02   -.556E-09 -.147E-09 -.389E+01   0.177E-08 0.609E-09 0.320E-05
 -----------------------------------------------------------------------------------------------
   -.267E-08 -.451E-09 -.628E-05   -.953E-18 -.108E-17 0.000E+00   -.999E-09 -.216E-09 -.590E-06   0.368E-08 0.124E-08 0.471E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.57500         0.000000      0.000000      2.540921
      5.00000      5.00000      5.42500        -0.000000      0.000000     -2.540923
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000002


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



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

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


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


    POTLOK:  cpu time      0.1664: real time      0.1664


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


           RANDOM_SEED =            789101                0                0
           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0005: real time      0.0009

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631646  see above
  kinetic energy EKIN   =         0.027815
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.603831 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
    WAVPRE:  cpu time      0.0807: real time      0.0807
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      7.2890: real time      7.3044


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




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


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1363: real time      0.1363
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4427: real time      0.4429

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2411894E-04  (-0.2599460E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373227 magnetization 

 Broyden mixing:
  rms(total) = 0.15250E-02    rms(broyden)= 0.15171E-02
  rms(prec ) = 0.17861E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165330
  -Hartree energ DENC   =       -25.72680756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765673
  PAW double counting   =        17.66841526      -17.70832445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790128
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63162158 eV

  energy without entropy =       -6.63162158  energy(sigma->0) =       -6.63162158


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




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


    POTLOK:  cpu time      0.0665: real time      0.0666
    SETDIJ:  cpu time      0.0666: real time      0.0668
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1274: real time      0.1292
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4251: real time      0.4272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1240087E-04  (-0.7355356E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.10577E-02    rms(broyden)= 0.10566E-02
  rms(prec ) = 0.12536E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8661
  2.8661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165330
  -Hartree energ DENC   =       -25.72648507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07760396
  PAW double counting   =        17.66845187      -17.70835860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71818586
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163398 eV

  energy without entropy =       -6.63163398  energy(sigma->0) =       -6.63163398


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




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


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1434: real time      0.1435
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4314: real time      0.4315

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4180115E-05  (-0.5226045E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.10678E-03    rms(broyden)= 0.10602E-03
  rms(prec ) = 0.15956E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8696
  1.0048  2.7343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165330
  -Hartree energ DENC   =       -25.72695265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767070
  PAW double counting   =        17.66925469      -17.70916503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778560
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163816 eV

  energy without entropy =       -6.63163816  energy(sigma->0) =       -6.63163816


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




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


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0433: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1301: real time      0.1301
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4176: real time      0.4179

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1733408E-05  (-0.4343004E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.59848E-04    rms(broyden)= 0.59788E-04
  rms(prec ) = 0.11317E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1843
  1.0087  3.0912  2.4529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165330
  -Hartree energ DENC   =       -25.72688634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766011
  PAW double counting   =        17.66898500      -17.70889487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784352
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163989 eV

  energy without entropy =       -6.63163989  energy(sigma->0) =       -6.63163989


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




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


    POTLOK:  cpu time      0.0572: real time      0.0573
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1326: real time      0.1326
    MIXING:  cpu time      0.1233: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4221: real time      0.4223

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2922431E-05  (-0.1223756E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.13474E-04    rms(broyden)= 0.13462E-04
  rms(prec ) = 0.33238E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0824
  3.4101  2.6948  1.0013  1.2236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165330
  -Hartree energ DENC   =       -25.72679128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764481
  PAW double counting   =        17.66853760      -17.70844689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792678
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164282 eV

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


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




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


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1354: real time      0.1357
    MIXING:  cpu time      0.1232: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4240: real time      0.4243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1648827E-05  (-0.2986791E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.10745E-04    rms(broyden)= 0.10744E-04
  rms(prec ) = 0.18128E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3547
  4.2823  2.9226  2.5799  1.0046  0.9840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165330
  -Hartree energ DENC   =       -25.72679111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764400
  PAW double counting   =        17.66856063      -17.70846999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792773
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164446 eV

  energy without entropy =       -6.63164446  energy(sigma->0) =       -6.63164446


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




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


    POTLOK:  cpu time      0.0560: real time      0.0579
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1349: real time      0.1349
    MIXING:  cpu time      0.1252: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time      0.4249: real time      0.4267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1089624E-05  (-0.2001830E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.27946E-05    rms(broyden)= 0.27945E-05
  rms(prec ) = 0.50139E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5994
  5.1496  0.9983  0.9939  3.3440  2.6379  2.4725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165330
  -Hartree energ DENC   =       -25.72681284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764671
  PAW double counting   =        17.66869060      -17.70860017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790958
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164555 eV

  energy without entropy =       -6.63164555  energy(sigma->0) =       -6.63164555


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




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


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1710: real time      0.1711

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2882544E-06  (-0.4235403E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165330
  -Hartree energ DENC   =       -25.72679042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764338
  PAW double counting   =        17.66861842      -17.70852785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792911
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164584 eV

  energy without entropy =       -6.63164584  energy(sigma->0) =       -6.63164584


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3976     alpha+bet : -0.0552

 val. band max:       -9.8589645575   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717940812   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6871704763
 Fermi energy:        -9.7836495809

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1718      0.00000
      3       0.0142      0.00000
      4       0.9106      0.00000
      5       0.9106      0.00000
      6       1.3352      0.00000
      7       1.3726      0.00000
      8       1.3997      0.00000
      9       1.8004      0.00000
     10       2.2633      0.00000
     11       2.2641      0.00000
     12       2.6815      0.00000
     13       2.6829      0.00000
     14       2.7245      0.00000
     15       2.8345      0.00000
     16       2.8703      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000  -0.006  -0.000
 -4.032  -6.861  -0.000  -0.013  -0.000
 -0.000  -0.000  -0.343   0.000   0.000
 -0.006  -0.013   0.000  -0.329   0.000
 -0.000  -0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.005   0.281   0.001
 -0.390   0.057  -0.001  -0.041  -0.000
  0.005  -0.001   0.000   0.001   0.000
  0.281  -0.041   0.001   0.030   0.000
  0.001  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1759: real time      0.1761
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1153: real time      0.1153
    FORHAR:  cpu time      0.0158: real time      0.0159
    MIXING:  cpu time      0.1396: real time      0.1396
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73433    -2.72959    14.25557     0.00140     0.29295     0.08036
  Hartree     7.73131     7.73202    10.26346     0.00020     0.04279     0.01174
  E(xc)      -5.72446    -5.72439    -5.49513     0.00002     0.00398     0.00109
  Local     -14.35269   -14.35657   -28.27951    -0.00114    -0.23858    -0.06545
  n-local    -4.82815    -4.82833    -5.50186    -0.00006    -0.01170    -0.00321
  augment     0.24449     0.24446     0.20705    -0.00001    -0.00064    -0.00018
  Kinetic    19.62940    19.62737    12.35851    -0.00060    -0.12625    -0.03463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02467    -0.02529    -2.18218    -0.00018    -0.03746    -0.01027
  in kB      -0.03953    -0.04051    -3.49623    -0.00029    -0.06001    -0.01646
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.034       0.032      -3.496       0.020      -0.061      -0.017

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.883E-01 0.322E+00 0.185E+02   -.947E-01 -.345E+00 -.199E+02   0.185E-01 0.675E-01 0.388E+01   0.155E-06 0.542E-06 -.319E-06
   -.883E-01 -.322E+00 -.185E+02   0.947E-01 0.345E+00 0.199E+02   -.185E-01 -.675E-01 -.388E+01   -.152E-06 -.542E-06 0.152E-06
 -----------------------------------------------------------------------------------------------
   0.987E-08 0.117E-07 0.169E-06   0.000E+00 0.000E+00 0.000E+00   0.211E-08 0.276E-08 0.182E-07   0.247E-08 -.443E-09 -.166E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99798      4.99262      4.57507         0.012105      0.044123      2.540512
      5.00202      5.00738      5.42493        -0.012105     -0.044123     -2.540512
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164584 eV

  energy  without entropy=       -6.63164584  energy(sigma->0) =       -6.63164584
 d Force =-0.5565115E-07[-0.350E-03, 0.350E-03]  d Energy = 0.3537123E-07-0.910E-07
 d Force = 0.4349665E-06[ 0.274E-02,-0.274E-02]  d Ewald  = 0.4350328E-06-0.663E-10
 


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


    POTLOK:  cpu time      0.1595: real time      0.1596


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631646  see above
  kinetic energy EKIN   =         0.024285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.81 K)
  nose potential ES     =        -0.000013
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607373 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.000 BETA= 0.000
    WAVPRE:  cpu time      0.0864: real time      0.0864
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      3.9792: real time      3.9863


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




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


    POTLOK:  cpu time      0.0888: real time      0.0889
    SETDIJ:  cpu time      0.0660: real time      0.0663
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1410: real time      0.1410
    MIXING:  cpu time      0.1220: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4617: real time      0.4621

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7730425E-07  (-0.4378420E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.65092E-04    rms(broyden)= 0.63438E-04
  rms(prec ) = 0.72928E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165227
  -Hartree energ DENC   =       -25.72676820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763511
  PAW double counting   =        17.66939155      -17.70930233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794047
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164563 eV

  energy without entropy =       -6.63164563  energy(sigma->0) =       -6.63164563


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




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


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0415: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1634: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1050050E-07  (-0.8075268E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165227
  -Hartree energ DENC   =       -25.72675913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763549
  PAW double counting   =        17.66905946      -17.70896964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795050
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164562 eV

  energy without entropy =       -6.63164562  energy(sigma->0) =       -6.63164562


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1657       2 -41.1657
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3978     alpha+bet : -0.0552

 val. band max:       -9.8589752499   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717448342   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6872304157
 Fermi energy:        -9.7836214448

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1717      0.00000
      3       0.0144      0.00000
      4       0.9104      0.00000
      5       0.9106      0.00000
      6       1.3319      0.00000
      7       1.3751      0.00000
      8       1.4003      0.00000
      9       1.7968      0.00000
     10       2.2654      0.00000
     11       2.2661      0.00000
     12       2.6807      0.00000
     13       2.6818      0.00000
     14       2.7240      0.00000
     15       2.8294      0.00000
     16       2.8769      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000  -0.006  -0.000
 -4.032  -6.861  -0.000  -0.013  -0.000
 -0.000  -0.000  -0.342   0.000   0.000
 -0.006  -0.013   0.000  -0.329   0.000
 -0.000  -0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.010   0.280   0.003
 -0.390   0.057  -0.001  -0.041  -0.000
  0.010  -0.001   0.000   0.001   0.000
  0.280  -0.041   0.001   0.030   0.000
  0.003  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1433: real time      0.1433
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1144: real time      0.1144
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1335: real time      0.1338
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73317    -2.71421    14.23903     0.00558     0.58566     0.16066
  Hartree     7.73148     7.73433    10.26097     0.00082     0.08554     0.02346
  E(xc)      -5.72444    -5.72416    -5.49538     0.00008     0.00796     0.00218
  Local     -14.35363   -14.36919   -28.26591    -0.00455    -0.47697    -0.13084
  n-local    -4.82820    -4.82894    -5.50121    -0.00022    -0.02339    -0.00642
  augment     0.24448     0.24441     0.20709    -0.00001    -0.00129    -0.00035
  Kinetic    19.62890    19.62073    12.36566    -0.00242    -0.25240    -0.06924
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02483    -0.02730    -2.18000    -0.00072    -0.07489    -0.02054
  in kB      -0.03978    -0.04374    -3.49275    -0.00116    -0.11999    -0.03292
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.034       0.029      -3.493       0.019      -0.122      -0.033

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+00 0.644E+00 0.185E+02   -.189E+00 -.690E+00 -.199E+02   0.370E-01 0.135E+00 0.388E+01   0.626E-07 0.191E-06 -.140E-04
   -.177E+00 -.644E+00 -.185E+02   0.189E+00 0.690E+00 0.199E+02   -.370E-01 -.135E+00 -.388E+01   -.531E-07 -.164E-06 0.159E-04
 -----------------------------------------------------------------------------------------------
   -.467E-07 -.170E-06 -.267E-05   0.000E+00 0.000E+00 0.000E+00   -.238E-07 -.317E-07 -.210E-06   0.947E-08 0.268E-07 0.191E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99595      4.98524      4.57528         0.024222      0.088264      2.539209
      5.00405      5.01476      5.42472        -0.024222     -0.088264     -2.539210
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164562 eV

  energy  without entropy=       -6.63164562  energy(sigma->0) =       -6.63164562
 d Force =-0.2369314E-06[-0.351E-03, 0.350E-03]  d Energy =-0.2214506E-06-0.155E-07
 d Force = 0.1025707E-05[ 0.274E-02,-0.274E-02]  d Ewald  = 0.1025842E-05-0.135E-09
 


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


    POTLOK:  cpu time      0.1682: real time      0.1682


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631646  see above
  kinetic energy EKIN   =         0.024321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.23 K)
  nose potential ES     =        -0.000052
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607373 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
    WAVPRE:  cpu time      0.0766: real time      0.0766
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.4140: real time      1.4182


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




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


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1348: real time      0.1349
    MIXING:  cpu time      0.1219: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4498: real time      0.4499

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4121308E-06  (-0.3209653E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.15289E-04    rms(broyden)= 0.15042E-04
  rms(prec ) = 0.25181E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165038
  -Hartree energ DENC   =       -25.72673572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763365
  PAW double counting   =        17.66947531      -17.70938487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71797039
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164522 eV

  energy without entropy =       -6.63164522  energy(sigma->0) =       -6.63164522


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




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


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0662: real time      0.0665
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1722: real time      0.1725

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6982255E-08  (-0.8478551E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165038
  -Hartree energ DENC   =       -25.72677052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763944
  PAW double counting   =        17.66972096      -17.70963058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794133
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164523 eV

  energy without entropy =       -6.63164523  energy(sigma->0) =       -6.63164523


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3981     alpha+bet : -0.0552

 val. band max:       -9.8589706663   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717494507   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6872212157
 Fermi energy:        -9.7836276578

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1717      0.00000
      3       0.0149      0.00000
      4       0.9093      0.00000
      5       0.9115      0.00000
      6       1.3333      0.00000
      7       1.3715      0.00000
      8       1.4016      0.00000
      9       1.7941      0.00000
     10       2.2637      0.00000
     11       2.2686      0.00000
     12       2.6805      0.00000
     13       2.6841      0.00000
     14       2.7237      0.00000
     15       2.8277      0.00000
     16       2.8751      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000  -0.006  -0.000
 -4.032  -6.861  -0.001  -0.013  -0.000
 -0.000  -0.001  -0.342   0.001   0.000
 -0.006  -0.013   0.001  -0.329   0.000
 -0.000  -0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.015   0.280   0.004
 -0.390   0.057  -0.002  -0.041  -0.001
  0.015  -0.002   0.000   0.002   0.000
  0.280  -0.041   0.002   0.030   0.000
  0.004  -0.001   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1456: real time      0.1456
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1235: real time      0.1235
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1232: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73124    -2.68858    14.21147     0.01257     0.87791     0.24082
  Hartree     7.73177     7.73815    10.25687     0.00184     0.12822     0.03517
  E(xc)      -5.72441    -5.72383    -5.49573     0.00017     0.01193     0.00327
  Local     -14.35522   -14.39020   -28.24335    -0.01024    -0.71498    -0.19613
  n-local    -4.82827    -4.82996    -5.50011    -0.00050    -0.03506    -0.00962
  augment     0.24447     0.24433     0.20716    -0.00003    -0.00195    -0.00054
  Kinetic    19.62809    19.60978    12.37743    -0.00543    -0.37835    -0.10378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02506    -0.03057    -2.17651    -0.00162    -0.11227    -0.03080
  in kB      -0.04015    -0.04897    -3.48716    -0.00259    -0.17988    -0.04935
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.035       0.023      -3.487       0.017      -0.183      -0.050

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.265E+00 0.966E+00 0.185E+02   -.284E+00 -.104E+01 -.198E+02   0.556E-01 0.202E+00 0.388E+01   -.230E-06 -.839E-06 -.773E-05
   -.265E+00 -.966E+00 -.185E+02   0.284E+00 0.104E+01 0.198E+02   -.556E-01 -.202E+00 -.388E+01   0.166E-06 0.709E-06 0.447E-05
 -----------------------------------------------------------------------------------------------
   0.725E-07 0.195E-06 0.455E-05   0.000E+00 0.000E+00 0.000E+00   0.289E-07 0.207E-07 0.395E-06   -.633E-07 -.130E-06 -.326E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99393      4.97786      4.57562         0.036345      0.132385      2.537172
      5.00607      5.02214      5.42438        -0.036345     -0.132385     -2.537170
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164523 eV

  energy  without entropy=       -6.63164523  energy(sigma->0) =       -6.63164523
 d Force =-0.3090848E-06[-0.351E-03, 0.351E-03]  d Energy =-0.3946481E-06 0.856E-07
 d Force = 0.1892574E-05[ 0.275E-02,-0.275E-02]  d Ewald  = 0.1892843E-05-0.269E-09
 


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


    POTLOK:  cpu time      0.1573: real time      0.1591


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631645  see above
  kinetic energy EKIN   =         0.024381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.93 K)
  nose potential ES     =        -0.000116
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607373 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0780: real time      0.0780
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3923: real time      1.3962


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




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


    POTLOK:  cpu time      0.0757: real time      0.0760
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0440: real time      0.0440
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1331: real time      0.1332
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4418: real time      0.4422

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3737650E-06  (-0.4106685E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.11420E-04    rms(broyden)= 0.11035E-04
  rms(prec ) = 0.15986E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164774
  -Hartree energ DENC   =       -25.72682592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765038
  PAW double counting   =        17.67198043      -17.71188968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789421
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164485 eV

  energy without entropy =       -6.63164485  energy(sigma->0) =       -6.63164485


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




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


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1723: real time      0.1723

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1100310E-06  (-0.7996626E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164774
  -Hartree energ DENC   =       -25.72680051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764614
  PAW double counting   =        17.67177222      -17.71168146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791551
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164496 eV

  energy without entropy =       -6.63164496  energy(sigma->0) =       -6.63164496


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




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

 val. band max:       -9.8589577567   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719492510   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6870085058
 Fermi energy:        -9.7836448922

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1719      0.00000
      3       0.0150      0.00000
      4       0.9092      0.00000
      5       0.9121      0.00000
      6       1.3356      0.00000
      7       1.3675      0.00000
      8       1.4013      0.00000
      9       1.7934      0.00000
     10       2.2609      0.00000
     11       2.2694      0.00000
     12       2.6806      0.00000
     13       2.6858      0.00000
     14       2.7243      0.00000
     15       2.8262      0.00000
     16       2.8700      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000  -0.006  -0.000
 -4.032  -6.861  -0.001  -0.013  -0.000
 -0.000  -0.001  -0.342   0.001   0.000
 -0.006  -0.013   0.001  -0.329   0.000
 -0.000  -0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.019   0.280   0.005
 -0.390   0.057  -0.003  -0.041  -0.001
  0.019  -0.003   0.000   0.002   0.000
  0.280  -0.041   0.002   0.029   0.001
  0.005  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1490: real time      0.1490
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1133: real time      0.1135
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1234: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72854    -2.65267    14.17285     0.02235     1.16944     0.32079
  Hartree     7.73218     7.74348    10.25113     0.00326     0.17080     0.04685
  E(xc)      -5.72438    -5.72336    -5.49624     0.00030     0.01589     0.00436
  Local     -14.35743   -14.41962   -28.21171    -0.01820    -0.95241    -0.26125
  n-local    -4.82837    -4.83138    -5.49858    -0.00089    -0.04671    -0.01281
  augment     0.24446     0.24425     0.20724    -0.00005    -0.00259    -0.00072
  Kinetic    19.62692    19.59445    12.39390    -0.00963    -0.50398    -0.13825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02542    -0.03511    -2.17166    -0.00285    -0.14956    -0.04103
  in kB      -0.04073    -0.05625    -3.47938    -0.00457    -0.23962    -0.06574
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.035       0.016      -3.479       0.015      -0.244      -0.067

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.353E+00 0.129E+01 0.185E+02   -.379E+00 -.138E+01 -.198E+02   0.741E-01 0.270E+00 0.388E+01   -.975E-08 -.157E-06 0.130E-04
   -.353E+00 -.129E+01 -.185E+02   0.379E+00 0.138E+01 0.198E+02   -.741E-01 -.270E+00 -.388E+01   0.109E-06 0.373E-06 -.918E-05
 -----------------------------------------------------------------------------------------------
   -.111E-06 -.336E-06 -.529E-05   0.000E+00 0.000E+00 0.000E+00   -.390E-07 -.368E-07 -.444E-06   0.995E-07 0.216E-06 0.380E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99190      4.97047      4.57610         0.048476      0.176507      2.534277
      5.00810      5.02953      5.42390        -0.048476     -0.176507     -2.534279
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164496 eV

  energy  without entropy=       -6.63164496  energy(sigma->0) =       -6.63164496
 d Force = 0.5553523E-07[-0.352E-03, 0.352E-03]  d Energy =-0.2707163E-06 0.326E-06
 d Force = 0.2641644E-05[ 0.276E-02,-0.275E-02]  d Ewald  = 0.2642019E-05-0.375E-09
 


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


    POTLOK:  cpu time      0.1581: real time      0.1581


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631645  see above
  kinetic energy EKIN   =         0.024464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.89 K)
  nose potential ES     =        -0.000204
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607373 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0769: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3771: real time      1.3793


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




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


    POTLOK:  cpu time      0.0776: real time      0.0776
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1355: real time      0.1355
    MIXING:  cpu time      0.1299: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time      0.4530: real time      0.4532

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8893107E-06  (-0.3553653E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.82082E-05    rms(broyden)= 0.80371E-05
  rms(prec ) = 0.13214E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164435
  -Hartree energ DENC   =       -25.72678589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764425
  PAW double counting   =        17.67316532      -17.71307452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792567
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164574 eV

  energy without entropy =       -6.63164574  energy(sigma->0) =       -6.63164574


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




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


    POTLOK:  cpu time      0.0658: real time      0.0679
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0439: real time      0.0439
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1758: real time      0.1779

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8959319E-07  (-0.3991545E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164435
  -Hartree energ DENC   =       -25.72678561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764382
  PAW double counting   =        17.67310854      -17.71301782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792554
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164582 eV

  energy without entropy =       -6.63164582  energy(sigma->0) =       -6.63164582


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




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

 val. band max:       -9.8589627696   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722727659   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6866900037
 Fermi energy:        -9.7836455236

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1723      0.00000
      3       0.0143      0.00000
      4       0.9106      0.00000
      5       0.9116      0.00000
      6       1.3308      0.00000
      7       1.3691      0.00000
      8       1.4035      0.00000
      9       1.7952      0.00000
     10       2.2614      0.00000
     11       2.2711      0.00000
     12       2.6813      0.00000
     13       2.6840      0.00000
     14       2.7254      0.00000
     15       2.8221      0.00000
     16       2.8707      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.006  -0.000
 -4.032  -6.861  -0.001  -0.013  -0.000
 -0.001  -0.001  -0.342   0.001   0.000
 -0.006  -0.013   0.001  -0.330   0.000
 -0.000  -0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.024   0.279   0.007
 -0.390   0.057  -0.004  -0.041  -0.001
  0.024  -0.004   0.000   0.003   0.000
  0.279  -0.041   0.003   0.029   0.001
  0.007  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1659: real time      0.1659
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1240: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72506    -2.60645    14.12316     0.03494     1.46001     0.40048
  Hartree     7.73269     7.75036    10.24373     0.00510     0.21324     0.05849
  E(xc)      -5.72433    -5.72273    -5.49692     0.00047     0.01984     0.00544
  Local     -14.36028   -14.45750   -28.17098    -0.02845    -1.18905    -0.32616
  n-local    -4.82851    -4.83322    -5.49661    -0.00139    -0.05831    -0.01599
  augment     0.24445     0.24415     0.20735    -0.00008    -0.00324    -0.00090
  Kinetic    19.62544    19.57470    12.41515    -0.01505    -0.62921    -0.17259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02585    -0.04095    -2.16537    -0.00446    -0.18672    -0.05123
  in kB      -0.04142    -0.06560    -3.46930    -0.00714    -0.29916    -0.08207
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.036       0.007      -3.469       0.013      -0.305      -0.084

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.442E+00 0.161E+01 0.185E+02   -.474E+00 -.173E+01 -.198E+02   0.927E-01 0.337E+00 0.387E+01   -.753E-07 -.418E-06 -.272E-06
   -.442E+00 -.161E+01 -.185E+02   0.474E+00 0.173E+01 0.198E+02   -.927E-01 -.337E+00 -.387E+01   0.158E-07 0.156E-06 -.403E-05
 -----------------------------------------------------------------------------------------------
   0.939E-07 0.422E-06 0.601E-05   0.000E+00 0.000E+00 0.000E+00   0.294E-07 0.386E-07 0.515E-06   -.595E-07 -.262E-06 -.430E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98987      4.96308      4.57673         0.060605      0.220646      2.530548
      5.01013      5.03692      5.42327        -0.060605     -0.220646     -2.530546
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164582 eV

  energy  without entropy=       -6.63164582  energy(sigma->0) =       -6.63164582
 d Force = 0.6633182E-06[-0.352E-03, 0.354E-03]  d Energy = 0.8688729E-06-0.206E-06
 d Force = 0.3382606E-05[ 0.277E-02,-0.276E-02]  d Ewald  = 0.3383087E-05-0.481E-09
 


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


    POTLOK:  cpu time      0.1575: real time      0.1575


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631646  see above
  kinetic energy EKIN   =         0.024570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.12 K)
  nose potential ES     =        -0.000314
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607373 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.006
    WAVPRE:  cpu time      0.0776: real time      0.0778
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.4118: real time      1.4159


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




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


    POTLOK:  cpu time      0.0767: real time      0.0769
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1319: real time      0.1319
    MIXING:  cpu time      0.1245: real time      0.1245
    --------------------------------------------
      LOOP:  cpu time      0.4504: real time      0.4506

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1031175E-05  (-0.3518972E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.69557E-05    rms(broyden)= 0.67535E-05
  rms(prec ) = 0.12593E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164024
  -Hartree energ DENC   =       -25.72678941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764318
  PAW double counting   =        17.67456859      -17.71447832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791748
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164677 eV

  energy without entropy =       -6.63164677  energy(sigma->0) =       -6.63164677


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




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


    POTLOK:  cpu time      0.0653: real time      0.0655
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1753: real time      0.1755

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9669449E-07  (-0.5290630E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164024
  -Hartree energ DENC   =       -25.72679119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764358
  PAW double counting   =        17.67466676      -17.71457640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791629
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164686 eV

  energy without entropy =       -6.63164686  energy(sigma->0) =       -6.63164686


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3926     alpha+bet : -0.0552

 val. band max:       -9.8589581435   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680722884   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6908858551
 Fermi energy:        -9.7836132393

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1681      0.00000
      3       0.0137      0.00000
      4       0.9099      0.00000
      5       0.9151      0.00000
      6       1.3374      0.00000
      7       1.3831      0.00000
      8       1.4047      0.00000
      9       1.8112      0.00000
     10       2.2622      0.00000
     11       2.2683      0.00000
     12       2.6811      0.00000
     13       2.6880      0.00000
     14       2.7256      0.00000
     15       2.8417      0.00000
     16       2.8754      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.006  -0.000
 -4.032  -6.861  -0.001  -0.013  -0.000
 -0.001  -0.001  -0.342   0.001   0.000
 -0.006  -0.013   0.001  -0.330   0.000
 -0.000  -0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.029   0.279   0.008
 -0.390   0.057  -0.004  -0.041  -0.001
  0.029  -0.004   0.000   0.003   0.000
  0.279  -0.041   0.003   0.029   0.001
  0.008  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1584: real time      0.1584
    FORLOC:  cpu time      0.0113: real time      0.0113
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1224: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72081    -2.54991    14.06236     0.05034     1.74935     0.47984
  Hartree     7.73333     7.75879    10.23466     0.00735     0.25550     0.07008
  E(xc)      -5.72427    -5.72197    -5.49774     0.00069     0.02378     0.00652
  Local     -14.36376   -14.50385   -28.12113    -0.04099    -1.42470    -0.39079
  n-local    -4.82867    -4.83546    -5.49419    -0.00201    -0.06987    -0.01916
  augment     0.24443     0.24404     0.20748    -0.00011    -0.00388    -0.00107
  Kinetic    19.62362    19.55048    12.44118    -0.02169    -0.75391    -0.20679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02640    -0.04813    -2.15764    -0.00643    -0.22372    -0.06137
  in kB      -0.04230    -0.07712    -3.45692    -0.01030    -0.35844    -0.09833
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.037      -0.004      -3.456       0.010      -0.366      -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
 -----------------------------------------------------------------------------------------------
   0.530E+00 0.193E+01 0.184E+02   -.569E+00 -.207E+01 -.198E+02   0.111E+00 0.405E+00 0.386E+01   0.256E-06 0.106E-05 -.263E-05
   -.530E+00 -.193E+01 -.184E+02   0.569E+00 0.207E+01 0.198E+02   -.111E+00 -.405E+00 -.386E+01   -.194E-06 -.547E-06 0.857E-05
 -----------------------------------------------------------------------------------------------
   -.159E-06 -.630E-06 -.814E-05   0.000E+00 0.000E+00 0.000E+00   0.811E-08 0.958E-09 -.671E-06   0.619E-07 0.509E-06 0.594E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98784      4.95568      4.57749         0.072729      0.264837      2.525966
      5.01216      5.04432      5.42251        -0.072729     -0.264837     -2.525969
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164686 eV

  energy  without entropy=       -6.63164686  energy(sigma->0) =       -6.63164686
 d Force = 0.1246079E-05[-0.354E-03, 0.356E-03]  d Energy = 0.1038276E-05 0.208E-06
 d Force = 0.4112904E-05[ 0.278E-02,-0.278E-02]  d Ewald  = 0.4113494E-05-0.590E-09
 


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


    POTLOK:  cpu time      0.1592: real time      0.1592


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631647  see above
  kinetic energy EKIN   =         0.024697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.59 K)
  nose potential ES     =        -0.000446
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607373 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3996: real time      1.4035


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




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


    POTLOK:  cpu time      0.0777: real time      0.0778
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1222: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4439: real time      0.4443

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9656778E-06  (-0.7669769E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.64241E-05    rms(broyden)= 0.61785E-05
  rms(prec ) = 0.15798E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163541
  -Hartree energ DENC   =       -25.72677969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764256
  PAW double counting   =        17.67679485      -17.71670427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792301
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164773 eV

  energy without entropy =       -6.63164773  energy(sigma->0) =       -6.63164773


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




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


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1661: real time      0.1662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2022272E-06  (-0.1271712E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163541
  -Hartree energ DENC   =       -25.72679627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764504
  PAW double counting   =        17.67682804      -17.71673755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790903
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164793 eV

  energy without entropy =       -6.63164793  energy(sigma->0) =       -6.63164793


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3992     alpha+bet : -0.0552

 val. band max:       -9.8589545153   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738665683   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6850879470
 Fermi energy:        -9.7836962402

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1739      0.00000
      3       0.0134      0.00000
      4       0.9086      0.00000
      5       0.9129      0.00000
      6       1.3347      0.00000
      7       1.3745      0.00000
      8       1.3936      0.00000
      9       1.8082      0.00000
     10       2.2455      0.00000
     11       2.2589      0.00000
     12       2.6802      0.00000
     13       2.6846      0.00000
     14       2.7220      0.00000
     15       2.8357      0.00000
     16       2.8608      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.006  -0.000
 -4.032  -6.861  -0.002  -0.012  -0.000
 -0.001  -0.002  -0.342   0.002   0.000
 -0.006  -0.012   0.002  -0.330   0.000
 -0.000  -0.000   0.000   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.034   0.278   0.009
 -0.390   0.057  -0.005  -0.041  -0.001
  0.034  -0.005   0.000   0.004   0.000
  0.278  -0.041   0.004   0.029   0.001
  0.009  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1461: real time      0.1462
    FORLOC:  cpu time      0.0114: real time      0.0114
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71578    -2.48302    13.99043     0.06855     2.03718     0.55877
  Hartree     7.73408     7.76877    10.22394     0.01001     0.29754     0.08161
  E(xc)      -5.72421    -5.72107    -5.49871     0.00093     0.02769     0.00759
  Local     -14.36788   -14.55869   -28.06217    -0.05583    -1.65912    -0.45507
  n-local    -4.82887    -4.83811    -5.49134    -0.00273    -0.08136    -0.02232
  augment     0.24441     0.24391     0.20762    -0.00015    -0.00452    -0.00124
  Kinetic    19.62147    19.52185    12.47197    -0.02954    -0.87795    -0.24081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02704    -0.05662    -2.14850    -0.00875    -0.26054    -0.07146
  in kB      -0.04332    -0.09071    -3.44229    -0.01402    -0.41742    -0.11449
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.038      -0.018      -3.441       0.006      -0.426      -0.117

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.619E+00 0.226E+01 0.184E+02   -.664E+00 -.242E+01 -.197E+02   0.130E+00 0.473E+00 0.385E+01   0.521E-07 0.786E-06 -.918E-05
   -.619E+00 -.226E+01 -.184E+02   0.664E+00 0.242E+01 0.197E+02   -.130E+00 -.473E+00 -.385E+01   -.264E-06 -.150E-05 0.187E-05
 -----------------------------------------------------------------------------------------------
   0.303E-06 0.106E-05 0.976E-05   0.000E+00 0.000E+00 0.000E+00   0.178E-07 0.625E-07 0.847E-06   -.212E-06 -.711E-06 -.731E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98581      4.94828      4.57840         0.084853      0.309087      2.520570
      5.01419      5.05172      5.42160        -0.084853     -0.309086     -2.520566
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164793 eV

  energy  without entropy=       -6.63164793  energy(sigma->0) =       -6.63164793
 d Force = 0.1574747E-05[-0.355E-03, 0.359E-03]  d Energy = 0.1071211E-05 0.504E-06
 d Force = 0.4829760E-05[ 0.280E-02,-0.279E-02]  d Ewald  = 0.4830452E-05-0.692E-09
 


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


    POTLOK:  cpu time      0.1598: real time      0.1600


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.024843
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.29 K)
  nose potential ES     =        -0.000597
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0774: real time      0.0774
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3741: real time      1.3765


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




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


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1292: real time      0.1309
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4468: real time      0.4486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1824754E-05  (-0.1199151E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.60596E-05    rms(broyden)= 0.57876E-05
  rms(prec ) = 0.12930E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162988
  -Hartree energ DENC   =       -25.72680067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764655
  PAW double counting   =        17.67902529      -17.71893474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790230
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164956 eV

  energy without entropy =       -6.63164956  energy(sigma->0) =       -6.63164956


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




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


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1724244E-06  (-0.7962875E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162988
  -Hartree energ DENC   =       -25.72678879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764460
  PAW double counting   =        17.67898191      -17.71889133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791242
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164973 eV

  energy without entropy =       -6.63164973  energy(sigma->0) =       -6.63164973


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4023     alpha+bet : -0.0552

 val. band max:       -9.8589562104   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762613804   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6826948301
 Fermi energy:        -9.7837321920

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1763      0.00000
      3       0.0136      0.00000
      4       0.9090      0.00000
      5       0.9101      0.00000
      6       1.3369      0.00000
      7       1.3656      0.00000
      8       1.3894      0.00000
      9       1.8056      0.00000
     10       2.2395      0.00000
     11       2.2559      0.00000
     12       2.6807      0.00000
     13       2.6826      0.00000
     14       2.7196      0.00000
     15       2.8323      0.00000
     16       2.8550      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.006  -0.000
 -4.032  -6.861  -0.002  -0.012  -0.000
 -0.001  -0.002  -0.342   0.002   0.000
 -0.006  -0.012   0.002  -0.330   0.000
 -0.000  -0.000   0.000   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.039   0.278   0.011
 -0.390   0.057  -0.006  -0.041  -0.002
  0.039  -0.006   0.001   0.004   0.000
  0.278  -0.041   0.004   0.029   0.001
  0.011  -0.002   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1541: real time      0.1544
    FORLOC:  cpu time      0.0112: real time      0.0112
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1239: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70997    -2.40574    13.90734     0.08960     2.32322     0.63720
  Hartree     7.73494     7.78029    10.21156     0.01309     0.33932     0.09307
  E(xc)      -5.72413    -5.72002    -5.49983     0.00122     0.03158     0.00866
  Local     -14.37264   -14.62204   -27.99406    -0.07297    -1.89207    -0.51895
  n-local    -4.82910    -4.84118    -5.48804    -0.00357    -0.09278    -0.02545
  augment     0.24439     0.24376     0.20780    -0.00020    -0.00516    -0.00141
  Kinetic    19.61898    19.48877    12.50753    -0.03861    -1.00122    -0.27461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02778    -0.06643    -2.13795    -0.01144    -0.29712    -0.08149
  in kB      -0.04451    -0.10643    -3.42538    -0.01833    -0.47603    -0.13056
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.039      -0.034      -3.424       0.002      -0.486      -0.133

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.707E+00 0.258E+01 0.183E+02   -.759E+00 -.277E+01 -.197E+02   0.148E+00 0.541E+00 0.384E+01   -.247E-07 0.505E-06 0.549E-06
   -.707E+00 -.258E+01 -.183E+02   0.759E+00 0.277E+01 0.197E+02   -.148E+00 -.541E+00 -.384E+01   0.234E-06 0.464E-07 0.456E-05
 -----------------------------------------------------------------------------------------------
   -.274E-06 -.876E-06 -.689E-05   0.000E+00 0.000E+00 0.000E+00   -.721E-07 -.784E-07 -.645E-06   0.209E-06 0.551E-06 0.511E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98378      4.94087      4.57945         0.096985      0.353400      2.514312
      5.01622      5.05913      5.42055        -0.096985     -0.353400     -2.514315
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164973 eV

  energy  without entropy=       -6.63164973  energy(sigma->0) =       -6.63164973
 d Force = 0.1572538E-05[-0.358E-03, 0.361E-03]  d Energy = 0.1794951E-05-0.222E-06
 d Force = 0.5530156E-05[ 0.282E-02,-0.281E-02]  d Ewald  = 0.5530955E-05-0.799E-09
 


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


    POTLOK:  cpu time      0.1589: real time      0.1591


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631650  see above
  kinetic energy EKIN   =         0.025006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.18 K)
  nose potential ES     =        -0.000765
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0768: real time      0.0768
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3844: real time      1.3884


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




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


    POTLOK:  cpu time      0.0791: real time      0.0792
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1298: real time      0.1302
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4491: real time      0.4495

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1454284E-05  (-0.1875324E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.44632E-05    rms(broyden)= 0.41007E-05
  rms(prec ) = 0.76384E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162367
  -Hartree energ DENC   =       -25.72677328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764317
  PAW double counting   =        17.68105800      -17.72096740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792159
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165101 eV

  energy without entropy =       -6.63165101  energy(sigma->0) =       -6.63165101


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




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


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1661: real time      0.1662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1265710E-06  (-0.6199485E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162367
  -Hartree energ DENC   =       -25.72678661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764491
  PAW double counting   =        17.68106654      -17.72097600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791007
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165114 eV

  energy without entropy =       -6.63165114  energy(sigma->0) =       -6.63165114


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4004     alpha+bet : -0.0552

 val. band max:       -9.8589550330   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1735923684   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6853626647
 Fermi energy:        -9.7837181862

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1736      0.00000
      3       0.0142      0.00000
      4       0.9076      0.00000
      5       0.9142      0.00000
      6       1.3482      0.00000
      7       1.3576      0.00000
      8       1.3912      0.00000
      9       1.7990      0.00000
     10       2.2474      0.00000
     11       2.2639      0.00000
     12       2.6757      0.00000
     13       2.6887      0.00000
     14       2.7228      0.00000
     15       2.8349      0.00000
     16       2.8571      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.006  -0.000
 -4.032  -6.861  -0.002  -0.012  -0.001
 -0.001  -0.002  -0.342   0.002   0.000
 -0.006  -0.012   0.002  -0.330   0.001
 -0.000  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.044   0.277   0.012
 -0.390   0.057  -0.006  -0.041  -0.002
  0.044  -0.006   0.001   0.005   0.000
  0.277  -0.041   0.005   0.029   0.001
  0.012  -0.002   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1581: real time      0.1582
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1127: real time      0.1128
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1315: real time      0.1315
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70338    -2.31807    13.81307     0.11347     2.60712     0.71504
  Hartree     7.73593     7.79335    10.19751     0.01658     0.38079     0.10444
  E(xc)      -5.72404    -5.71884    -5.50110     0.00154     0.03544     0.00972
  Local     -14.37804   -14.69390   -27.91678    -0.09241    -2.12328    -0.58234
  n-local    -4.82935    -4.84466    -5.48430    -0.00452    -0.10412    -0.02856
  augment     0.24437     0.24356     0.20800    -0.00025    -0.00579    -0.00159
  Kinetic    19.61616    19.45126    12.54788    -0.04890    -1.12358    -0.30816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02861    -0.07755    -2.12598    -0.01449    -0.33343    -0.09145
  in kB      -0.04584    -0.12426    -3.40620    -0.02322    -0.53421    -0.14652
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.040      -0.051      -3.404      -0.003      -0.546      -0.150

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.796E+00 0.290E+01 0.183E+02   -.854E+00 -.311E+01 -.196E+02   0.167E+00 0.608E+00 0.383E+01   -.378E-06 -.104E-05 0.153E-05
   -.796E+00 -.290E+01 -.183E+02   0.854E+00 0.311E+01 0.196E+02   -.167E+00 -.608E+00 -.383E+01   0.165E-06 0.389E-06 -.614E-05
 -----------------------------------------------------------------------------------------------
   0.219E-06 0.993E-06 0.624E-05   0.000E+00 0.000E+00 0.000E+00   0.365E-07 0.102E-06 0.546E-06   -.213E-06 -.652E-06 -.461E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98175      4.93346      4.58064         0.109141      0.397775      2.507192
      5.01825      5.06654      5.41936        -0.109141     -0.397775     -2.507190
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165114 eV

  energy  without entropy=       -6.63165114  energy(sigma->0) =       -6.63165114
 d Force = 0.1127962E-05[-0.361E-03, 0.363E-03]  d Energy = 0.1408431E-05-0.280E-06
 d Force = 0.6210801E-05[ 0.284E-02,-0.283E-02]  d Ewald  = 0.6211703E-05-0.902E-09
 


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


    POTLOK:  cpu time      0.1871: real time      0.1874


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.025183
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.24 K)
  nose potential ES     =        -0.000946
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0791: real time      0.0791
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      1.4277: real time      1.4318


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




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


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1263: real time      0.1263
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4424: real time      0.4425

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7560630E-06  (-0.2142206E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.89488E-05    rms(broyden)= 0.87754E-05
  rms(prec ) = 0.19757E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161680
  -Hartree energ DENC   =       -25.72679068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764716
  PAW double counting   =        17.68305064      -17.72296019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790042
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165026 eV

  energy without entropy =       -6.63165026  energy(sigma->0) =       -6.63165026


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




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


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0440: real time      0.0440
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2870080E-06  (-0.3421576E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161680
  -Hartree energ DENC   =       -25.72674333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763968
  PAW double counting   =        17.68298256      -17.72289187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794081
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165054 eV

  energy without entropy =       -6.63165054  energy(sigma->0) =       -6.63165054


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4035     alpha+bet : -0.0552

 val. band max:       -9.8589704033   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1760792632   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6828911401
 Fermi energy:        -9.7836760424

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1761      0.00000
      3       0.0150      0.00000
      4       0.9075      0.00000
      5       0.9121      0.00000
      6       1.3312      0.00000
      7       1.3608      0.00000
      8       1.3947      0.00000
      9       1.7843      0.00000
     10       2.2530      0.00000
     11       2.2654      0.00000
     12       2.6755      0.00000
     13       2.6871      0.00000
     14       2.7229      0.00000
     15       2.8203      0.00000
     16       2.8668      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.006  -0.000
 -4.032  -6.861  -0.002  -0.012  -0.001
 -0.001  -0.002  -0.342   0.002   0.000
 -0.006  -0.012   0.002  -0.330   0.001
 -0.000  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.049   0.276   0.013
 -0.390   0.057  -0.007  -0.041  -0.002
  0.049  -0.007   0.001   0.005   0.000
  0.276  -0.041   0.005   0.029   0.001
  0.013  -0.002   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1486: real time      0.1488
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1127: real time      0.1128
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1202: real time      0.1202
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69601    -2.21999    13.70761     0.14018     2.88854     0.79220
  Hartree     7.73703     7.80797    10.18179     0.02048     0.42189     0.11570
  E(xc)      -5.72393    -5.71751    -5.50252     0.00191     0.03926     0.01077
  Local     -14.38409   -14.77431   -27.83033    -0.11416    -2.35248    -0.64518
  n-local    -4.82964    -4.84855    -5.48012    -0.00559    -0.11536    -0.03164
  augment     0.24436     0.24333     0.20823    -0.00030    -0.00642    -0.00176
  Kinetic    19.61301    19.40928    12.59302    -0.06040    -1.24486    -0.34141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02954    -0.09002    -2.11257    -0.01789    -0.36942    -0.10132
  in kB      -0.04733    -0.14422    -3.38472    -0.02867    -0.59188    -0.16233
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.042      -0.071      -3.382      -0.009      -0.605      -0.166

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.885E+00 0.323E+01 0.182E+02   -.949E+00 -.346E+01 -.196E+02   0.186E+00 0.676E+00 0.382E+01   -.503E-06 -.238E-05 0.736E-06
   -.885E+00 -.323E+01 -.182E+02   0.949E+00 0.346E+01 0.196E+02   -.186E+00 -.676E+00 -.382E+01   0.534E-06 0.274E-05 0.115E-05
 -----------------------------------------------------------------------------------------------
   -.436E-07 -.522E-06 -.248E-05   0.000E+00 0.000E+00 0.000E+00   0.152E-07 -.801E-07 -.264E-06   0.310E-07 0.365E-06 0.189E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97972      4.92604      4.58198         0.121317      0.442171      2.499168
      5.02028      5.07396      5.41802        -0.121317     -0.442171     -2.499169
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165054 eV

  energy  without entropy=       -6.63165054  energy(sigma->0) =       -6.63165054
 d Force = 0.4283286E-06[-0.364E-03, 0.365E-03]  d Energy =-0.5956260E-06 0.102E-05
 d Force = 0.6868125E-05[ 0.286E-02,-0.285E-02]  d Ewald  = 0.6869126E-05-0.100E-08
 


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


    POTLOK:  cpu time      0.1581: real time      0.1581


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.025372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.42 K)
  nose potential ES     =        -0.001138
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0788: real time      0.0788
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.3708: real time      1.3729


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




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


    POTLOK:  cpu time      0.0773: real time      0.0792
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0505: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1381: real time      0.1381
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4552: real time      0.4574

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1085983E-05  (-0.2317947E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.11743E-04    rms(broyden)= 0.11602E-04
  rms(prec ) = 0.28678E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160930
  -Hartree energ DENC   =       -25.72670152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763489
  PAW double counting   =        17.68474101      -17.72465019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796908
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164917 eV

  energy without entropy =       -6.63164917  energy(sigma->0) =       -6.63164917


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




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


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0509: real time      0.0509
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1730: real time      0.1732

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3857451E-06  (-0.3902134E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160930
  -Hartree energ DENC   =       -25.72676669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764424
  PAW double counting   =        17.68484556      -17.72475504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791336
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164955 eV

  energy without entropy =       -6.63164955  energy(sigma->0) =       -6.63164955


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4069     alpha+bet : -0.0552

 val. band max:       -9.8589566784   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1790898285   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6798668499
 Fermi energy:        -9.7836647025

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1791      0.00000
      3       0.0151      0.00000
      4       0.9079      0.00000
      5       0.9095      0.00000
      6       1.3202      0.00000
      7       1.3611      0.00000
      8       1.3942      0.00000
      9       1.7768      0.00000
     10       2.2513      0.00000
     11       2.2644      0.00000
     12       2.6767      0.00000
     13       2.6826      0.00000
     14       2.7212      0.00000
     15       2.8086      0.00000
     16       2.8664      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.006  -0.000
 -4.032  -6.861  -0.002  -0.012  -0.001
 -0.001  -0.002  -0.342   0.002   0.000
 -0.006  -0.012   0.002  -0.330   0.001
 -0.000  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.054   0.275   0.015
 -0.390   0.057  -0.008  -0.040  -0.002
  0.054  -0.008   0.001   0.006   0.000
  0.275  -0.040   0.006   0.028   0.002
  0.015  -0.002   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1589: real time      0.1589
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1241: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68785    -2.11149    13.59095     0.16972     3.16712     0.86857
  Hartree     7.73824     7.82414    10.16440     0.02479     0.46258     0.12686
  E(xc)      -5.72383    -5.71605    -5.50410     0.00231     0.04305     0.01181
  Local     -14.39077   -14.86324   -27.73471    -0.13822    -2.57936    -0.70738
  n-local    -4.82996    -4.85285    -5.47549    -0.00676    -0.12649    -0.03469
  augment     0.24433     0.24307     0.20848    -0.00037    -0.00704    -0.00193
  Kinetic    19.60952    19.36285    12.64295    -0.07313    -1.36491    -0.37432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03057    -0.10382    -2.09777    -0.02167    -0.40505    -0.11109
  in kB      -0.04898    -0.16634    -3.36100    -0.03471    -0.64896    -0.17799
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.043      -0.093      -3.358      -0.015      -0.664      -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
 -----------------------------------------------------------------------------------------------
   0.973E+00 0.355E+01 0.182E+02   -.104E+01 -.381E+01 -.195E+02   0.204E+00 0.744E+00 0.381E+01   -.598E-07 -.167E-05 0.715E-05
   -.973E+00 -.355E+01 -.182E+02   0.104E+01 0.381E+01 0.195E+02   -.204E+00 -.744E+00 -.381E+01   0.103E-06 0.191E-05 -.553E-05
 -----------------------------------------------------------------------------------------------
   -.108E-06 -.335E-06 -.228E-05   0.000E+00 0.000E+00 0.000E+00   -.483E-07 -.405E-08 -.133E-06   0.435E-07 0.234E-06 0.163E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97768      4.91862      4.58346         0.133499      0.486551      2.490280
      5.02232      5.08138      5.41654        -0.133499     -0.486552     -2.490281
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164955 eV

  energy  without entropy=       -6.63164955  energy(sigma->0) =       -6.63164955
 d Force =-0.1816009E-07[-0.367E-03, 0.367E-03]  d Energy =-0.9872463E-06 0.969E-06
 d Force = 0.7498375E-05[ 0.288E-02,-0.287E-02]  d Ewald  = 0.7499475E-05-0.110E-08
 


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


    POTLOK:  cpu time      0.1602: real time      0.1603


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631650  see above
  kinetic energy EKIN   =         0.025569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.71 K)
  nose potential ES     =        -0.001338
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0780: real time      0.0780
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.4064: real time      1.4106


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




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


    POTLOK:  cpu time      0.0768: real time      0.0771
    SETDIJ:  cpu time      0.0663: real time      0.0669
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1252: real time      0.1252
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4412: real time      0.4422

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1019241E-05  (-0.2113577E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.79709E-05    rms(broyden)= 0.77525E-05
  rms(prec ) = 0.21870E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160120
  -Hartree energ DENC   =       -25.72683737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765440
  PAW double counting   =        17.68648411      -17.72639395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784500
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165019 eV

  energy without entropy =       -6.63165019  energy(sigma->0) =       -6.63165019


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




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


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0434: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1661: real time      0.1665

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2342721E-06  (-0.6732392E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160120
  -Hartree energ DENC   =       -25.72680192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764877
  PAW double counting   =        17.68642735      -17.72633699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787526
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165042 eV

  energy without entropy =       -6.63165042  energy(sigma->0) =       -6.63165042


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4048     alpha+bet : -0.0552

 val. band max:       -9.8589376306   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1772838575   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6816537731
 Fermi energy:        -9.7836045745

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1773      0.00000
      3       0.0146      0.00000
      4       0.9078      0.00000
      5       0.9114      0.00000
      6       1.3148      0.00000
      7       1.3705      0.00000
      8       1.3977      0.00000
      9       1.7800      0.00000
     10       2.2560      0.00000
     11       2.2654      0.00000
     12       2.6779      0.00000
     13       2.6809      0.00000
     14       2.7228      0.00000
     15       2.8040      0.00000
     16       2.8734      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.006  -0.000
 -4.032  -6.861  -0.003  -0.012  -0.001
 -0.001  -0.003  -0.342   0.003   0.000
 -0.006  -0.012   0.003  -0.330   0.001
 -0.000  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.059   0.274   0.016
 -0.390   0.057  -0.009  -0.040  -0.002
  0.059  -0.009   0.001   0.006   0.000
  0.274  -0.040   0.006   0.028   0.002
  0.016  -0.002   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1525: real time      0.1543
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1139: real time      0.1139
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1247: real time      0.1247
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67892    -1.99261    13.46312     0.20209     3.44247     0.94405
  Hartree     7.73957     7.84185    10.14534     0.02952     0.50279     0.13788
  E(xc)      -5.72371    -5.71445    -5.50583     0.00275     0.04679     0.01283
  Local     -14.39808   -14.96069   -27.62990    -0.16458    -2.80360    -0.76885
  n-local    -4.83031    -4.85755    -5.47041    -0.00805    -0.13748    -0.03771
  augment     0.24430     0.24278     0.20875    -0.00045    -0.00764    -0.00210
  Kinetic    19.60567    19.31194    12.69764    -0.08708    -1.48358    -0.40685
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03174    -0.11898    -2.08155    -0.02581    -0.44025    -0.12074
  in kB      -0.05086    -0.19063    -3.33501    -0.04135    -0.70536    -0.19345
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.045      -0.117      -3.331      -0.021      -0.721      -0.198

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.106E+01 0.387E+01 0.181E+02   -.114E+01 -.415E+01 -.194E+02   0.223E+00 0.812E+00 0.379E+01   0.730E-06 0.110E-05 0.137E-04
   -.106E+01 -.387E+01 -.181E+02   0.114E+01 0.415E+01 0.194E+02   -.223E+00 -.812E+00 -.379E+01   -.774E-06 -.142E-05 -.153E-04
 -----------------------------------------------------------------------------------------------
   0.126E-06 0.529E-06 0.238E-05   0.000E+00 0.000E+00 0.000E+00   0.482E-07 0.480E-07 0.189E-06   -.437E-07 -.319E-06 -.168E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97565      4.91119      4.58510         0.145657      0.530874      2.480486
      5.02435      5.08881      5.41490        -0.145657     -0.530874     -2.480485
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165042 eV

  energy  without entropy=       -6.63165042  energy(sigma->0) =       -6.63165042
 d Force = 0.3227864E-06[-0.369E-03, 0.370E-03]  d Energy = 0.8677681E-06-0.545E-06
 d Force = 0.8097685E-05[ 0.290E-02,-0.289E-02]  d Ewald  = 0.8098877E-05-0.119E-08
 


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


    POTLOK:  cpu time      0.1584: real time      0.1584


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631650  see above
  kinetic energy EKIN   =         0.025772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.08 K)
  nose potential ES     =        -0.001543
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0778: real time      0.0778
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3792: real time      1.3838


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




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


    POTLOK:  cpu time      0.0777: real time      0.0777
    SETDIJ:  cpu time      0.0661: real time      0.0663
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1248: real time      0.1249
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4410: real time      0.4413

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2142568E-05  (-0.1802449E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.88622E-05    rms(broyden)= 0.86591E-05
  rms(prec ) = 0.14291E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159253
  -Hartree energ DENC   =       -25.72670925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763413
  PAW double counting   =        17.68756107      -17.72747001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794722
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165233 eV

  energy without entropy =       -6.63165233  energy(sigma->0) =       -6.63165233


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




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


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0509: real time      0.0509
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1737: real time      0.1738

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1782495E-06  (-0.1096950E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159253
  -Hartree energ DENC   =       -25.72675161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764028
  PAW double counting   =        17.68763054      -17.72753977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165251 eV

  energy without entropy =       -6.63165251  energy(sigma->0) =       -6.63165251


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3956     alpha+bet : -0.0552

 val. band max:       -9.8589554473   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705952885   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6883601588
 Fermi energy:        -9.7836440792

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1706      0.00000
      3       0.0136      0.00000
      4       0.9081      0.00000
      5       0.9150      0.00000
      6       1.3335      0.00000
      7       1.3847      0.00000
      8       1.3987      0.00000
      9       1.8094      0.00000
     10       2.2504      0.00000
     11       2.2660      0.00000
     12       2.6797      0.00000
     13       2.6849      0.00000
     14       2.7243      0.00000
     15       2.8423      0.00000
     16       2.8697      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001  -0.006  -0.000
 -4.032  -6.861  -0.003  -0.012  -0.001
 -0.001  -0.003  -0.342   0.003   0.000
 -0.006  -0.012   0.003  -0.330   0.001
 -0.000  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.064   0.273   0.017
 -0.390   0.057  -0.009  -0.040  -0.003
  0.064  -0.009   0.002   0.007   0.000
  0.273  -0.040   0.007   0.028   0.002
  0.017  -0.003   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1483: real time      0.1483
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0160: real time      0.0163
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66920    -1.86337    13.32416     0.23727     3.71417     1.01852
  Hartree     7.74102     7.86112    10.12464     0.03466     0.54248     0.14876
  E(xc)      -5.72357    -5.71270    -5.50770     0.00322     0.05049     0.01385
  Local     -14.40605   -15.06662   -27.51601    -0.19324    -3.02489    -0.82951
  n-local    -4.83069    -4.86268    -5.46490    -0.00946    -0.14833    -0.04068
  augment     0.24427     0.24249     0.20904    -0.00053    -0.00824    -0.00226
  Kinetic    19.60154    19.25667    12.75711    -0.10224    -1.60068    -0.43895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03293    -0.13535    -2.06391    -0.03030    -0.47501    -0.13027
  in kB      -0.05277    -0.21686    -3.30675    -0.04855    -0.76104    -0.20871
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.047      -0.144      -3.303      -0.028      -0.779      -0.214

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E+01 0.420E+01 0.180E+02   -.123E+01 -.450E+01 -.193E+02   0.241E+00 0.880E+00 0.378E+01   -.345E-06 -.118E-05 -.102E-04
   -.115E+01 -.420E+01 -.180E+02   0.123E+01 0.450E+01 0.193E+02   -.241E+00 -.880E+00 -.378E+01   0.642E-06 0.185E-05 0.127E-04
 -----------------------------------------------------------------------------------------------
   -.312E-06 -.783E-06 -.343E-05   0.000E+00 0.000E+00 0.000E+00   -.190E-07 -.626E-07 -.300E-06   0.297E-06 0.673E-06 0.250E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97361      4.90377      4.58688         0.157806      0.575178      2.469857
      5.02639      5.09623      5.41312        -0.157806     -0.575178     -2.469858
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165251 eV

  energy  without entropy=       -6.63165251  energy(sigma->0) =       -6.63165251
 d Force = 0.1384515E-05[-0.371E-03, 0.374E-03]  d Energy = 0.2086545E-05-0.702E-06
 d Force = 0.8662029E-05[ 0.293E-02,-0.291E-02]  d Ewald  = 0.8673202E-05-0.112E-07
 


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


    POTLOK:  cpu time      0.1581: real time      0.1599


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.025980
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.48 K)
  nose potential ES     =        -0.001749
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0005: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0775: real time      0.0775
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3796: real time      1.3838


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




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


    POTLOK:  cpu time      0.0763: real time      0.0765
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1310: real time      0.1311
    MIXING:  cpu time      0.1202: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4441: real time      0.4443

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3196198E-06  (-0.2667956E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.91934E-05    rms(broyden)= 0.89984E-05
  rms(prec ) = 0.34442E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158335
  -Hartree energ DENC   =       -25.72681176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765106
  PAW double counting   =        17.68864896      -17.72855864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785205
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165265 eV

  energy without entropy =       -6.63165265  energy(sigma->0) =       -6.63165265


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




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


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0668: real time      0.0671
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1666: real time      0.1669

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4747649E-06  (-0.3063771E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158335
  -Hartree energ DENC   =       -25.72680534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764977
  PAW double counting   =        17.68861536      -17.72852500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785770
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165313 eV

  energy without entropy =       -6.63165313  energy(sigma->0) =       -6.63165313


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4066     alpha+bet : -0.0552

 val. band max:       -9.8589288505   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1806283534   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6783004971
 Fermi energy:        -9.7837593131

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1806      0.00000
      3       0.0122      0.00000
      4       0.9076      0.00000
      5       0.9129      0.00000
      6       1.3296      0.00000
      7       1.3623      0.00000
      8       1.3845      0.00000
      9       1.8029      0.00000
     10       2.2301      0.00000
     11       2.2470      0.00000
     12       2.6759      0.00000
     13       2.6812      0.00000
     14       2.7221      0.00000
     15       2.8253      0.00000
     16       2.8458      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.006  -0.000
 -4.032  -6.861  -0.003  -0.012  -0.001
 -0.002  -0.003  -0.342   0.003   0.000
 -0.006  -0.012   0.003  -0.330   0.001
 -0.000  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.068   0.271   0.019
 -0.390   0.057  -0.010  -0.040  -0.003
  0.068  -0.010   0.002   0.007   0.000
  0.271  -0.040   0.007   0.028   0.002
  0.019  -0.003   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1531: real time      0.1531
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1205: real time      0.1206
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65872    -1.72383    13.17413     0.27526     3.98180     1.09187
  Hartree     7.74258     7.88190    10.10228     0.04021     0.58157     0.15947
  E(xc)      -5.72344    -5.71083    -5.50973     0.00374     0.05412     0.01484
  Local     -14.41463   -15.18100   -27.39301    -0.22418    -3.24284    -0.88924
  n-local    -4.83110    -4.86821    -5.45894    -0.01097    -0.15902    -0.04361
  augment     0.24425     0.24220     0.20937    -0.00061    -0.00883    -0.00242
  Kinetic    19.59703    19.19694    12.82128    -0.11861    -1.71601    -0.47055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03429    -0.15307    -2.04489    -0.03516    -0.50922    -0.13964
  in kB      -0.05494    -0.24524    -3.27628    -0.05633    -0.81586    -0.22373
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.049      -0.172      -3.271      -0.036      -0.835      -0.229

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+01 0.452E+01 0.179E+02   -.133E+01 -.485E+01 -.192E+02   0.260E+00 0.947E+00 0.376E+01   0.456E-06 0.382E-05 -.507E-05
   -.124E+01 -.452E+01 -.179E+02   0.133E+01 0.485E+01 0.192E+02   -.260E+00 -.947E+00 -.376E+01   -.401E-06 -.421E-05 0.327E-05
 -----------------------------------------------------------------------------------------------
   -.200E-07 0.521E-06 0.246E-05   0.000E+00 0.000E+00 0.000E+00   -.510E-07 0.150E-07 0.232E-06   0.551E-07 -.389E-06 -.180E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97158      4.89635      4.58881         0.169947      0.619456      2.458294
      5.02842      5.10365      5.41119        -0.169947     -0.619456     -2.458294
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165313 eV

  energy  without entropy=       -6.63165313  energy(sigma->0) =       -6.63165313
 d Force = 0.2655756E-05[-0.373E-03, 0.378E-03]  d Energy = 0.6161352E-06 0.204E-05
 d Force = 0.9187310E-05[ 0.295E-02,-0.293E-02]  d Ewald  = 0.9178815E-05 0.850E-08
 


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


    POTLOK:  cpu time      0.1576: real time      0.1576


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.026188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.90 K)
  nose potential ES     =        -0.001953
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0777: real time      0.0778
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3759: real time      1.3779


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




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


    POTLOK:  cpu time      0.0758: real time      0.0762
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1288: real time      0.1288
    MIXING:  cpu time      0.1207: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4418: real time      0.4422

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5612228E-05  (-0.4474126E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.10499E-04    rms(broyden)= 0.10316E-04
  rms(prec ) = 0.19750E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157368
  -Hartree energ DENC   =       -25.72670926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763698
  PAW double counting   =        17.68894938      -17.72885834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793713
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165826 eV

  energy without entropy =       -6.63165826  energy(sigma->0) =       -6.63165826


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




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


    POTLOK:  cpu time      0.0588: real time      0.0606
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1689: real time      0.1707

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2925117E-06  (-0.1588536E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157368
  -Hartree energ DENC   =       -25.72674807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764223
  PAW double counting   =        17.68905599      -17.72896524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790357
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165856 eV

  energy without entropy =       -6.63165856  energy(sigma->0) =       -6.63165856


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4045     alpha+bet : -0.0552

 val. band max:       -9.8589517854   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1775623048   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6813894807
 Fermi energy:        -9.7837720067

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1776      0.00000
      3       0.0126      0.00000
      4       0.9082      0.00000
      5       0.9162      0.00000
      6       1.3412      0.00000
      7       1.3531      0.00000
      8       1.3856      0.00000
      9       1.7974      0.00000
     10       2.2348      0.00000
     11       2.2611      0.00000
     12       2.6720      0.00000
     13       2.6876      0.00000
     14       2.7261      0.00000
     15       2.8238      0.00000
     16       2.8475      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.006  -0.000
 -4.032  -6.861  -0.003  -0.012  -0.001
 -0.002  -0.003  -0.342   0.003   0.000
 -0.006  -0.012   0.003  -0.330   0.001
 -0.000  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.073   0.270   0.020
 -0.390   0.057  -0.011  -0.040  -0.003
  0.073  -0.011   0.002   0.007   0.001
  0.270  -0.040   0.007   0.027   0.002
  0.020  -0.003   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1519: real time      0.1519
    FORLOC:  cpu time      0.0107: real time      0.0107
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1140: real time      0.1144
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1224: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.64747    -1.57407    13.01311     0.31603     4.24491     1.16398
  Hartree     7.74426     7.90423    10.07829     0.04616     0.62000     0.17001
  E(xc)      -5.72328    -5.70879    -5.51190     0.00430     0.05770     0.01582
  Local     -14.42386   -15.30376   -27.26104    -0.25738    -3.45713    -0.94797
  n-local    -4.83155    -4.87415    -5.45256    -0.01260    -0.16953    -0.04649
  augment     0.24423     0.24191     0.20972    -0.00070    -0.00941    -0.00258
  Kinetic    19.59224    19.13287    12.89021    -0.13618    -1.82941    -0.50163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03568    -0.17203    -2.02443    -0.04037    -0.54287    -0.14886
  in kB      -0.05717    -0.27562    -3.24350    -0.06468    -0.86977    -0.23851
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.052      -0.203      -3.238      -0.045      -0.890      -0.244

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+01 0.484E+01 0.178E+02   -.142E+01 -.520E+01 -.191E+02   0.278E+00 0.102E+01 0.374E+01   -.744E-06 -.925E-06 -.112E-04
   -.133E+01 -.484E+01 -.178E+02   0.142E+01 0.520E+01 0.191E+02   -.278E+00 -.102E+01 -.374E+01   0.644E-06 0.221E-05 0.163E-04
 -----------------------------------------------------------------------------------------------
   -.180E-06 -.174E-05 -.700E-05   0.000E+00 0.000E+00 0.000E+00   0.588E-07 -.874E-07 -.561E-06   -.994E-07 0.128E-05 0.510E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96955      4.88894      4.59090         0.182077      0.663738      2.445857
      5.03045      5.11106      5.40910        -0.182077     -0.663739     -2.445860
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165856 eV

  energy  without entropy=       -6.63165856  energy(sigma->0) =       -6.63165856
 d Force = 0.3640728E-05[-0.375E-03, 0.382E-03]  d Energy = 0.5429975E-05-0.179E-05
 d Force = 0.9669517E-05[ 0.298E-02,-0.296E-02]  d Ewald  = 0.9670964E-05-0.145E-08
 


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


    POTLOK:  cpu time      0.1577: real time      0.1577


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631659  see above
  kinetic energy EKIN   =         0.026394
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.29 K)
  nose potential ES     =        -0.002151
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3743: real time      1.3784


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




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


    POTLOK:  cpu time      0.0778: real time      0.0779
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1248: real time      0.1248
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4418: real time      0.4420

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3935214E-05  (-0.5545228E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.14222E-04    rms(broyden)= 0.14095E-04
  rms(prec ) = 0.20543E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156357
  -Hartree energ DENC   =       -25.72681820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765357
  PAW double counting   =        17.68947522      -17.72938523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783755
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166220 eV

  energy without entropy =       -6.63166220  energy(sigma->0) =       -6.63166220


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




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


    POTLOK:  cpu time      0.0590: real time      0.0593
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1759: real time      0.1762

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2484963E-06  (-0.4403105E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156357
  -Hartree energ DENC   =       -25.72674405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764215
  PAW double counting   =        17.68933382      -17.72924339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790098
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166245 eV

  energy without entropy =       -6.63166245  energy(sigma->0) =       -6.63166245


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4045     alpha+bet : -0.0552

 val. band max:       -9.8589504897   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1767920728   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6821584169
 Fermi energy:        -9.7837178213

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1768      0.00000
      3       0.0139      0.00000
      4       0.9070      0.00000
      5       0.9138      0.00000
      6       1.3419      0.00000
      7       1.3541      0.00000
      8       1.3881      0.00000
      9       1.7888      0.00000
     10       2.2419      0.00000
     11       2.2616      0.00000
     12       2.6711      0.00000
     13       2.6876      0.00000
     14       2.7226      0.00000
     15       2.8313      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  -0.002  -0.006  -0.000
 -4.032  -6.861  -0.004  -0.012  -0.001
 -0.002  -0.004  -0.341   0.003   0.000
 -0.006  -0.012   0.003  -0.331   0.001
 -0.000  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.078   0.269   0.021
 -0.390   0.057  -0.011  -0.039  -0.003
  0.078  -0.011   0.002   0.008   0.001
  0.269  -0.039   0.008   0.027   0.002
  0.021  -0.003   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1571: real time      0.1572
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63546    -1.41421    12.84123     0.35954     4.50305     1.23471
  Hartree     7.74605     7.92806    10.05266     0.05252     0.65770     0.18034
  E(xc)      -5.72312    -5.70664    -5.51422     0.00489     0.06121     0.01678
  Local     -14.43370   -15.43481   -27.12013    -0.29282    -3.66736    -1.00557
  n-local    -4.83202    -4.88049    -5.44574    -0.01434    -0.17984    -0.04932
  augment     0.24421     0.24159     0.21010    -0.00079    -0.00999    -0.00274
  Kinetic    19.58708    19.06443    12.96378    -0.15493    -1.94064    -0.53211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03721    -0.19233    -2.00258    -0.04593    -0.57587    -0.15791
  in kB      -0.05962    -0.30814    -3.20849    -0.07358    -0.92265    -0.25299
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.054      -0.235      -3.202      -0.054      -0.945      -0.259

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.142E+01 0.517E+01 0.177E+02   -.152E+01 -.554E+01 -.190E+02   0.297E+00 0.108E+01 0.372E+01   -.456E-06 -.723E-06 0.206E-06
   -.142E+01 -.517E+01 -.177E+02   0.152E+01 0.554E+01 0.190E+02   -.297E+00 -.108E+01 -.372E+01   -.417E-06 -.309E-06 -.616E-05
 -----------------------------------------------------------------------------------------------
   0.988E-06 0.204E-05 0.792E-05   0.000E+00 0.000E+00 0.000E+00   0.172E-06 0.171E-06 0.636E-06   -.873E-06 -.103E-05 -.595E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96752      4.88153      4.59314         0.194188      0.708019      2.432486
      5.03248      5.11847      5.40686        -0.194187     -0.708018     -2.432484
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166245 eV

  energy  without entropy=       -6.63166245  energy(sigma->0) =       -6.63166245
 d Force = 0.3868057E-05[-0.378E-03, 0.386E-03]  d Energy = 0.3891199E-05-0.231E-07
 d Force = 0.1010433E-04[ 0.300E-02,-0.298E-02]  d Ewald  = 0.1010585E-04-0.152E-08
 


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


    POTLOK:  cpu time      0.1584: real time      0.1602


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631662  see above
  kinetic energy EKIN   =         0.026592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.58 K)
  nose potential ES     =        -0.002341
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0747: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      1.3880: real time      1.3921


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




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


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4414: real time      0.4416

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8520209E-06  (-0.6046102E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.14161E-04    rms(broyden)= 0.14025E-04
  rms(prec ) = 0.36343E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155307
  -Hartree energ DENC   =       -25.72669229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763749
  PAW double counting   =        17.68912812      -17.72903755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793833
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166305 eV

  energy without entropy =       -6.63166305  energy(sigma->0) =       -6.63166305


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




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


    POTLOK:  cpu time      0.0577: real time      0.0577
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1670: real time      0.1671

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5260064E-06  (-0.9447838E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155307
  -Hartree energ DENC   =       -25.72671574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764052
  PAW double counting   =        17.68915222      -17.72906167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791840
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166358 eV

  energy without entropy =       -6.63166358  energy(sigma->0) =       -6.63166358


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4087     alpha+bet : -0.0552

 val. band max:       -9.8589591991   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1806570260   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6783021731
 Fermi energy:        -9.7836748669

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1807      0.00000
      3       0.0152      0.00000
      4       0.9073      0.00000
      5       0.9095      0.00000
      6       1.3203      0.00000
      7       1.3587      0.00000
      8       1.3900      0.00000
      9       1.7760      0.00000
     10       2.2489      0.00000
     11       2.2575      0.00000
     12       2.6744      0.00000
     13       2.6836      0.00000
     14       2.7192      0.00000
     15       2.8075      0.00000
     16       2.8652      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.006  -0.001
 -4.032  -6.861  -0.004  -0.012  -0.001
 -0.002  -0.004  -0.341   0.004   0.000
 -0.006  -0.012   0.004  -0.331   0.001
 -0.001  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.083   0.267   0.023
 -0.390   0.057  -0.012  -0.039  -0.003
  0.083  -0.012   0.003   0.008   0.001
  0.267  -0.039   0.008   0.027   0.002
  0.023  -0.003   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1484: real time      0.1484
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1246: real time      0.1246
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.62270    -1.24440    12.65865     0.40576     4.75571     1.30394
  Hartree     7.74796     7.95338    10.02546     0.05927     0.69460     0.19045
  E(xc)      -5.72295    -5.70435    -5.51668     0.00551     0.06464     0.01772
  Local     -14.44416   -15.57401   -26.97048    -0.33046    -3.87313    -1.06195
  n-local    -4.83253    -4.88723    -5.43851    -0.01618    -0.18992    -0.05208
  augment     0.24419     0.24122     0.21050    -0.00090    -0.01055    -0.00289
  Kinetic    19.58164    18.99176    13.04194    -0.17484    -2.04953    -0.56194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03880    -0.21387    -1.97937    -0.05184    -0.60819    -0.16676
  in kB      -0.06216    -0.34266    -3.17130    -0.08305    -0.97442    -0.26718
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.057      -0.270      -3.164      -0.063      -0.998      -0.274

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.150E+01 0.549E+01 0.176E+02   -.161E+01 -.589E+01 -.189E+02   0.315E+00 0.115E+01 0.370E+01   -.964E-06 -.529E-05 0.497E-05
   -.150E+01 -.549E+01 -.176E+02   0.161E+01 0.589E+01 0.189E+02   -.315E+00 -.115E+01 -.370E+01   0.971E-06 0.570E-05 -.428E-05
 -----------------------------------------------------------------------------------------------
   0.505E-07 -.750E-06 -.825E-06   0.000E+00 0.000E+00 0.000E+00   0.126E-06 -.269E-06 -.131E-06   0.673E-08 0.413E-06 0.690E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96549      4.87415      4.59553         0.206281      0.752263      2.418232
      5.03451      5.12585      5.40447        -0.206281     -0.752264     -2.418233
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166358 eV

  energy  without entropy=       -6.63166358  energy(sigma->0) =       -6.63166358
 d Force = 0.3251454E-05[-0.382E-03, 0.389E-03]  d Energy = 0.1129531E-05 0.212E-05
 d Force = 0.1048725E-04[ 0.302E-02,-0.300E-02]  d Ewald  = 0.1049871E-04-0.115E-07
 


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


    POTLOK:  cpu time      0.1576: real time      0.1577


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631664  see above
  kinetic energy EKIN   =         0.026778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.74 K)
  nose potential ES     =        -0.002518
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0772: real time      0.0773
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3728: real time      1.3748


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




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


    POTLOK:  cpu time      0.0763: real time      0.0763
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1248: real time      0.1248
    MIXING:  cpu time      0.1215: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4333: real time      0.4355

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3913946E-05  (-0.4236240E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.29507E-04    rms(broyden)= 0.29437E-04
  rms(prec ) = 0.37070E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154226
  -Hartree energ DENC   =       -25.72693373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767241
  PAW double counting   =        17.68870582      -17.72861590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772425
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166696 eV

  energy without entropy =       -6.63166696  energy(sigma->0) =       -6.63166696


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




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


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1729: real time      0.1730

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4005632E-06  (-0.1644821E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154226
  -Hartree energ DENC   =       -25.72686850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766158
  PAW double counting   =        17.68866031      -17.72857011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777933
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166736 eV

  energy without entropy =       -6.63166736  energy(sigma->0) =       -6.63166736


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4044     alpha+bet : -0.0552

 val. band max:       -9.8588896636   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1771095094   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6817801542
 Fermi energy:        -9.7835619669

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1771      0.00000
      3       0.0136      0.00000
      4       0.9053      0.00000
      5       0.9155      0.00000
      6       1.3090      0.00000
      7       1.3822      0.00000
      8       1.3943      0.00000
      9       1.7871      0.00000
     10       2.2461      0.00000
     11       2.2672      0.00000
     12       2.6744      0.00000
     13       2.6794      0.00000
     14       2.7265      0.00000
     15       2.8070      0.00000
     16       2.8726      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.006  -0.001
 -4.032  -6.861  -0.004  -0.012  -0.001
 -0.002  -0.004  -0.341   0.004   0.000
 -0.006  -0.012   0.004  -0.331   0.001
 -0.001  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.088   0.265   0.024
 -0.390   0.057  -0.013  -0.039  -0.004
  0.088  -0.013   0.003   0.009   0.001
  0.265  -0.039   0.009   0.027   0.002
  0.024  -0.004   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1497: real time      0.1497
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1234: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.60922    -1.06483    12.46558     0.45463     5.00241     1.37153
  Hartree     7.74995     7.98013     9.99666     0.06641     0.73064     0.20032
  E(xc)      -5.72279    -5.70194    -5.51931     0.00618     0.06801     0.01865
  Local     -14.45520   -15.72120   -26.81218    -0.37026    -4.07405    -1.11700
  n-local    -4.83305    -4.89434    -5.43083    -0.01813    -0.19977    -0.05478
  augment     0.24415     0.24080     0.21091    -0.00101    -0.01109    -0.00304
  Kinetic    19.57582    18.91486    13.12453    -0.19591    -2.15588    -0.59108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04058    -0.23676    -1.95490    -0.05809    -0.63974    -0.17540
  in kB      -0.06501    -0.37934    -3.13209    -0.09307    -1.02498    -0.28103
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.060      -0.307      -3.123      -0.073      -1.050      -0.288

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+01 0.581E+01 0.175E+02   -.171E+01 -.623E+01 -.188E+02   0.334E+00 0.122E+01 0.367E+01   0.180E-05 0.386E-05 0.225E-04
   -.159E+01 -.581E+01 -.175E+02   0.171E+01 0.623E+01 0.188E+02   -.334E+00 -.122E+01 -.367E+01   -.161E-05 -.491E-05 -.223E-04
 -----------------------------------------------------------------------------------------------
   -.346E-06 0.777E-06 -.278E-08   0.000E+00 0.000E+00 0.000E+00   -.145E-06 0.203E-06 0.540E-07   0.192E-06 -.106E-05 0.134E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96348      4.86678      4.59808         0.218341      0.796388      2.402990
      5.03652      5.13322      5.40192        -0.218342     -0.796388     -2.402990
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166736 eV

  energy  without entropy=       -6.63166736  energy(sigma->0) =       -6.63166736
 d Force = 0.2109760E-05[-0.386E-03, 0.390E-03]  d Energy = 0.3788503E-05-0.168E-05
 d Force = 0.1081430E-04[ 0.304E-02,-0.302E-02]  d Ewald  = 0.1081593E-04-0.163E-08
 


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


    POTLOK:  cpu time      0.1595: real time      0.1595


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631667  see above
  kinetic energy EKIN   =         0.026948
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.72 K)
  nose potential ES     =        -0.002680
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0800: real time      0.0802
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.3764: real time      1.3805


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




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


    POTLOK:  cpu time      0.0780: real time      0.0781
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0510: real time      0.0510
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1290: real time      0.1290
    MIXING:  cpu time      0.1217: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4461: real time      0.4463

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1655281E-05  (-0.4791330E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.27607E-04    rms(broyden)= 0.27549E-04
  rms(prec ) = 0.35214E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153116
  -Hartree energ DENC   =       -25.72664900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762488
  PAW double counting   =        17.68766135      -17.72756993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795351
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166862 eV

  energy without entropy =       -6.63166862  energy(sigma->0) =       -6.63166862


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




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


    POTLOK:  cpu time      0.0574: real time      0.0575
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1678: real time      0.1679

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3047025E-06  (-0.4078892E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153116
  -Hartree energ DENC   =       -25.72675953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764184
  PAW double counting   =        17.68780241      -17.72771168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785956
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166892 eV

  energy without entropy =       -6.63166892  energy(sigma->0) =       -6.63166892


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3958     alpha+bet : -0.0552

 val. band max:       -9.8589297814   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705333731   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6883964083
 Fermi energy:        -9.7836093677

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1705      0.00000
      3       0.0124      0.00000
      4       0.9088      0.00000
      5       0.9200      0.00000
      6       1.3301      0.00000
      7       1.3872      0.00000
      8       1.3984      0.00000
      9       1.8037      0.00000
     10       2.2482      0.00000
     11       2.2686      0.00000
     12       2.6751      0.00000
     13       2.6825      0.00000
     14       2.7334      0.00000
     15       2.8366      0.00000
     16       2.8713      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.006  -0.001
 -4.032  -6.861  -0.004  -0.012  -0.001
 -0.002  -0.004  -0.341   0.004   0.000
 -0.006  -0.012   0.004  -0.331   0.001
 -0.001  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.093   0.264   0.025
 -0.390   0.057  -0.014  -0.039  -0.004
  0.093  -0.014   0.003   0.009   0.001
  0.264  -0.039   0.009   0.026   0.003
  0.025  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1590: real time      0.1590
    FORLOC:  cpu time      0.0107: real time      0.0107
    FORNL :  cpu time      0.0194: real time      0.0196
    STRESS:  cpu time      0.1141: real time      0.1159
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1281: real time      0.1281
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.59501    -0.87573    12.26227     0.50610     5.24263     1.43735
  Hartree     7.75208     8.00831     9.96639     0.07392     0.76572     0.20993
  E(xc)      -5.72257    -5.69937    -5.52203     0.00688     0.07126     0.01954
  Local     -14.46684   -15.87619   -26.64556    -0.41218    -4.26969    -1.17061
  n-local    -4.83361    -4.90184    -5.42278    -0.02019    -0.20937    -0.05741
  augment     0.24412     0.24036     0.21136    -0.00113    -0.01163    -0.00319
  Kinetic    19.56979    18.83401    13.21152    -0.21808    -2.25939    -0.61944
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04230    -0.26070    -1.92909    -0.06467    -0.67046    -0.18382
  in kB      -0.06777    -0.41769    -3.09074    -0.10361    -1.07420    -0.29452
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.062      -0.346      -3.081      -0.084      -1.101      -0.302

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.168E+01 0.613E+01 0.174E+02   -.180E+01 -.658E+01 -.187E+02   0.352E+00 0.129E+01 0.365E+01   -.408E-07 0.408E-06 -.142E-04
   -.168E+01 -.613E+01 -.174E+02   0.180E+01 0.658E+01 0.187E+02   -.352E+00 -.129E+01 -.365E+01   0.724E-07 0.961E-06 0.150E-04
 -----------------------------------------------------------------------------------------------
   0.158E-06 -.132E-05 -.100E-05   0.000E+00 0.000E+00 0.000E+00   0.547E-07 -.228E-06 -.696E-07   0.316E-07 0.137E-05 0.753E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96146      4.85944      4.60077         0.230348      0.840288      2.386934
      5.03854      5.14056      5.39923        -0.230348     -0.840288     -2.386934
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166892 eV

  energy  without entropy=       -6.63166892  energy(sigma->0) =       -6.63166892
 d Force = 0.1563920E-05[-0.388E-03, 0.391E-03]  d Energy = 0.1559421E-05 0.450E-08
 d Force = 0.1108180E-04[ 0.306E-02,-0.304E-02]  d Ewald  = 0.1109334E-04-0.115E-07
 


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


    POTLOK:  cpu time      0.1578: real time      0.1578


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631669  see above
  kinetic energy EKIN   =         0.027100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.48 K)
  nose potential ES     =        -0.002824
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0798: real time      0.0798
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3976: real time      1.4017


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




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


    POTLOK:  cpu time      0.0779: real time      0.0780
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1408: real time      0.1411
    MIXING:  cpu time      0.1240: real time      0.1240
    --------------------------------------------
      LOOP:  cpu time      0.4598: real time      0.4602

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2396292E-06  (-0.5904577E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.19909E-04    rms(broyden)= 0.19783E-04
  rms(prec ) = 0.40692E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151987
  -Hartree energ DENC   =       -25.72683718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765406
  PAW double counting   =        17.68680003      -17.72671002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778205
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166886 eV

  energy without entropy =       -6.63166886  energy(sigma->0) =       -6.63166886


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0657: real time      0.0659
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4564751E-06  (-0.3200689E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151987
  -Hartree energ DENC   =       -25.72680673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764984
  PAW double counting   =        17.68673358      -17.72664337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780894
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166932 eV

  energy without entropy =       -6.63166932  energy(sigma->0) =       -6.63166932


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4043     alpha+bet : -0.0552

 val. band max:       -9.8589044681   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785981860   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6803062820
 Fermi energy:        -9.7837426237

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1786      0.00000
      3       0.0113      0.00000
      4       0.9089      0.00000
      5       0.9171      0.00000
      6       1.3326      0.00000
      7       1.3634      0.00000
      8       1.3876      0.00000
      9       1.8018      0.00000
     10       2.2379      0.00000
     11       2.2486      0.00000
     12       2.6729      0.00000
     13       2.6827      0.00000
     14       2.7284      0.00000
     15       2.8274      0.00000
     16       2.8445      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.006  -0.001
 -4.032  -6.861  -0.004  -0.012  -0.001
 -0.002  -0.004  -0.341   0.004   0.000
 -0.006  -0.012   0.004  -0.331   0.001
 -0.001  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.098   0.262   0.027
 -0.390   0.057  -0.014  -0.038  -0.004
  0.098  -0.014   0.004   0.010   0.001
  0.262  -0.038   0.010   0.026   0.003
  0.027  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1519: real time      0.1519
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1149: real time      0.1149
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1219: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.58012    -0.67737    12.04900     0.56008     5.47589     1.50126
  Hartree     7.75429     8.03786     9.93459     0.08181     0.79978     0.21927
  E(xc)      -5.72238    -5.69671    -5.52492     0.00761     0.07443     0.02040
  Local     -14.47905   -16.03877   -26.47073    -0.45614    -4.45965    -1.22265
  n-local    -4.83420    -4.90969    -5.41431    -0.02234    -0.21868    -0.05996
  augment     0.24409     0.23989     0.21183    -0.00124    -0.01215    -0.00334
  Kinetic    19.56338    18.74911    13.30275    -0.24134    -2.35990    -0.64697
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04423    -0.28594    -1.90204    -0.07156    -0.70027    -0.19199
  in kB      -0.07086    -0.45812    -3.04740    -0.11466    -1.12196    -0.30760
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.066      -0.387      -3.037      -0.095      -1.150      -0.315

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+01 0.645E+01 0.173E+02   -.190E+01 -.692E+01 -.185E+02   0.371E+00 0.135E+01 0.362E+01   0.545E-06 0.567E-05 -.402E-05
   -.177E+01 -.645E+01 -.173E+02   0.190E+01 0.692E+01 0.185E+02   -.371E+00 -.135E+01 -.362E+01   -.109E-05 -.463E-05 0.532E-05
 -----------------------------------------------------------------------------------------------
   0.390E-06 -.699E-06 -.160E-05   0.000E+00 0.000E+00 0.000E+00   0.544E-07 -.163E-06 -.322E-06   -.545E-06 0.104E-05 0.130E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95946      4.85213      4.60362         0.242305      0.883942      2.369900
      5.04054      5.14787      5.39638        -0.242305     -0.883942     -2.369901
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166932 eV

  energy  without entropy=       -6.63166932  energy(sigma->0) =       -6.63166932
 d Force = 0.2052000E-05[-0.389E-03, 0.394E-03]  d Energy = 0.3914018E-06 0.166E-05
 d Force = 0.1128694E-04[ 0.308E-02,-0.305E-02]  d Ewald  = 0.1128864E-04-0.170E-08
 


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


    POTLOK:  cpu time      0.1576: real time      0.1579


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631669  see above
  kinetic energy EKIN   =         0.027232
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.01 K)
  nose potential ES     =        -0.002947
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0759: real time      0.0759
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3914: real time      1.3940


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0765
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0504: real time      0.0521
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1315: real time      0.1315
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4453: real time      0.4471

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3863883E-05  (-0.7885053E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.32016E-04    rms(broyden)= 0.31948E-04
  rms(prec ) = 0.41943E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150844
  -Hartree energ DENC   =       -25.72673570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764646
  PAW double counting   =        17.68540944      -17.72531854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786926
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167272 eV

  energy without entropy =       -6.63167272  energy(sigma->0) =       -6.63167272


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1669: real time      0.1671

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4114416E-06  (-0.3776677E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150844
  -Hartree energ DENC   =       -25.72671844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764240
  PAW double counting   =        17.68544047      -17.72534965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788278
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167313 eV

  energy without entropy =       -6.63167313  energy(sigma->0) =       -6.63167313


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4073     alpha+bet : -0.0552

 val. band max:       -9.8589413900   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1804191027   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6785222873
 Fermi energy:        -9.7837884766

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1804      0.00000
      3       0.0124      0.00000
      4       0.9066      0.00000
      5       0.9145      0.00000
      6       1.3393      0.00000
      7       1.3487      0.00000
      8       1.3836      0.00000
      9       1.8012      0.00000
     10       2.2260      0.00000
     11       2.2563      0.00000
     12       2.6702      0.00000
     13       2.6891      0.00000
     14       2.7205      0.00000
     15       2.8193      0.00000
     16       2.8430      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.006  -0.001
 -4.032  -6.861  -0.005  -0.012  -0.001
 -0.002  -0.005  -0.341   0.004   0.000
 -0.006  -0.012   0.004  -0.331   0.001
 -0.001  -0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.102   0.260   0.028
 -0.390   0.057  -0.015  -0.038  -0.004
  0.102  -0.015   0.004   0.010   0.001
  0.260  -0.038   0.010   0.025   0.003
  0.028  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1602: real time      0.1605
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1166: real time      0.1166
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1274: real time      0.1274
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.56455    -0.47006    11.82611     0.61651     5.70169     1.56313
  Hartree     7.75662     8.06878     9.90137     0.09005     0.83277     0.22831
  E(xc)      -5.72216    -5.69389    -5.52792     0.00838     0.07752     0.02125
  Local     -14.49182   -16.20873   -26.28802    -0.50210    -4.64356    -1.27305
  n-local    -4.83482    -4.91792    -5.40548    -0.02460    -0.22770    -0.06243
  augment     0.24406     0.23942     0.21233    -0.00137    -0.01265    -0.00347
  Kinetic    19.55674    18.66038    13.39819    -0.26566    -2.45723    -0.67364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04617    -0.31227    -1.87367    -0.07879    -0.72916    -0.19991
  in kB      -0.07398    -0.50031    -3.00195    -0.12623    -1.16824    -0.32029
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.069      -0.430      -2.990      -0.107      -1.197      -0.328

 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
 -----------------------------------------------------------------------------------------------
   0.185E+01 0.677E+01 0.172E+02   -.199E+01 -.726E+01 -.184E+02   0.389E+00 0.142E+01 0.360E+01   -.170E-05 -.447E-05 -.202E-04
   -.185E+01 -.677E+01 -.172E+02   0.199E+01 0.726E+01 0.184E+02   -.389E+00 -.142E+01 -.360E+01   0.197E-05 0.388E-05 0.194E-04
 -----------------------------------------------------------------------------------------------
   -.564E-07 0.529E-06 0.137E-05   0.000E+00 0.000E+00 0.000E+00   -.204E-06 -.168E-06 -.403E-07   0.267E-06 -.586E-06 -.844E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95747      4.84486      4.60662         0.254217      0.927369      2.351979
      5.04253      5.15514      5.39338        -0.254217     -0.927369     -2.351978
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167313 eV

  energy  without entropy=       -6.63167313  energy(sigma->0) =       -6.63167313
 d Force = 0.2774361E-05[-0.390E-03, 0.396E-03]  d Energy = 0.3818850E-05-0.104E-05
 d Force = 0.1142730E-04[ 0.309E-02,-0.307E-02]  d Ewald  = 0.1142902E-04-0.172E-08
 


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


    POTLOK:  cpu time      0.1577: real time      0.1583


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631673  see above
  kinetic energy EKIN   =         0.027340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.27 K)
  nose potential ES     =        -0.003047
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0807: real time      0.0808
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.4000: real time      1.4046


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0782
    SETDIJ:  cpu time      0.0683: real time      0.0683
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1428: real time      0.1431
    MIXING:  cpu time      0.1307: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time      0.4705: real time      0.4709

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4317303E-05  (-0.9324796E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.17908E-04    rms(broyden)= 0.17816E-04
  rms(prec ) = 0.22988E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149694
  -Hartree energ DENC   =       -25.72674978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764768
  PAW double counting   =        17.68450437      -17.72441445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784823
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167704 eV

  energy without entropy =       -6.63167704  energy(sigma->0) =       -6.63167704


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0681: real time      0.0681
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1833: real time      0.1834

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3367419E-06  (-0.1566551E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149694
  -Hartree energ DENC   =       -25.72674164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764610
  PAW double counting   =        17.68440405      -17.72431392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785533
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167738 eV

  energy without entropy =       -6.63167738  energy(sigma->0) =       -6.63167738


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4048     alpha+bet : -0.0552

 val. band max:       -9.8589276675   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1770290746   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6818985929
 Fermi energy:        -9.7836903669

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1770      0.00000
      3       0.0141      0.00000
      4       0.9051      0.00000
      5       0.9147      0.00000
      6       1.3386      0.00000
      7       1.3597      0.00000
      8       1.3836      0.00000
      9       1.8002      0.00000
     10       2.2273      0.00000
     11       2.2619      0.00000
     12       2.6711      0.00000
     13       2.6921      0.00000
     14       2.7177      0.00000
     15       2.8275      0.00000
     16       2.8572      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.006  -0.001
 -4.032  -6.861  -0.005  -0.012  -0.001
 -0.002  -0.005  -0.341   0.005   0.001
 -0.006  -0.012   0.005  -0.331   0.001
 -0.001  -0.001   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.107   0.258   0.029
 -0.390   0.057  -0.016  -0.038  -0.004
  0.107  -0.016   0.004   0.010   0.001
  0.258  -0.038   0.010   0.025   0.003
  0.029  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1537: real time      0.1555
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1170: real time      0.1170
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1264: real time      0.1267
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.54833    -0.25414    11.59396     0.67527     5.91956     1.62282
  Hartree     7.75904     8.10096     9.86677     0.09864     0.86459     0.23702
  E(xc)      -5.72195    -5.69099    -5.53105     0.00918     0.08046     0.02206
  Local     -14.50511   -16.38572   -26.09772    -0.54996    -4.82098    -1.32166
  n-local    -4.83546    -4.92647    -5.39627    -0.02694    -0.23639    -0.06481
  augment     0.24404     0.23897     0.21287    -0.00149    -0.01314    -0.00361
  Kinetic    19.54978    18.56796    13.49755    -0.29099    -2.55110    -0.69936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04824    -0.33969    -1.84415    -0.08629    -0.75701    -0.20754
  in kB      -0.07729    -0.54424    -2.95466    -0.13826    -1.21286    -0.33251
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.072      -0.475      -2.941      -0.119      -1.243      -0.341

 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
 -----------------------------------------------------------------------------------------------
   0.194E+01 0.708E+01 0.170E+02   -.208E+01 -.760E+01 -.183E+02   0.407E+00 0.148E+01 0.357E+01   0.830E-06 0.528E-05 0.924E-05
   -.194E+01 -.708E+01 -.170E+02   0.208E+01 0.760E+01 0.183E+02   -.407E+00 -.148E+01 -.357E+01   -.138E-05 -.549E-05 -.829E-05
 -----------------------------------------------------------------------------------------------
   0.117E-05 -.183E-06 -.169E-05   0.000E+00 0.000E+00 0.000E+00   0.451E-06 0.130E-06 0.156E-07   -.554E-06 -.208E-06 0.953E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95549      4.83763      4.60977         0.266064      0.970501      2.333160
      5.04451      5.16237      5.39023        -0.266062     -0.970502     -2.333160
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167738 eV

  energy  without entropy=       -6.63167738  energy(sigma->0) =       -6.63167738
 d Force = 0.3722674E-05[-0.391E-03, 0.398E-03]  d Energy = 0.4242603E-05-0.520E-06
 d Force = 0.1150083E-04[ 0.310E-02,-0.308E-02]  d Ewald  = 0.1150256E-04-0.172E-08
 


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


    POTLOK:  cpu time      0.1573: real time      0.1574


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631677  see above
  kinetic energy EKIN   =         0.027425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.25 K)
  nose potential ES     =        -0.003123
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0014
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0775: real time      0.0775
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.4325: real time      1.4372


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0775
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1331: real time      0.1332
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4504: real time      0.4506

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2389730E-05  (-0.9645459E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.11381E-04    rms(broyden)= 0.11145E-04
  rms(prec ) = 0.33558E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148543
  -Hartree energ DENC   =       -25.72669973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764336
  PAW double counting   =        17.68270630      -17.72261575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788548
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167943 eV

  energy without entropy =       -6.63167943  energy(sigma->0) =       -6.63167943


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0664: real time      0.0667
     EDDAV:  cpu time      0.0434: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5060037E-06  (-0.9433027E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148543
  -Hartree energ DENC   =       -25.72664428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763428
  PAW double counting   =        17.68272714      -17.72263636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793259
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167994 eV

  energy without entropy =       -6.63167994  energy(sigma->0) =       -6.63167994


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4084     alpha+bet : -0.0552

 val. band max:       -9.8589662945   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1802389223   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6787273722
 Fermi energy:        -9.7836689450

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1802      0.00000
      3       0.0142      0.00000
      4       0.9080      0.00000
      5       0.9130      0.00000
      6       1.3199      0.00000
      7       1.3625      0.00000
      8       1.3872      0.00000
      9       1.7756      0.00000
     10       2.2486      0.00000
     11       2.2529      0.00000
     12       2.6723      0.00000
     13       2.6823      0.00000
     14       2.7227      0.00000
     15       2.8094      0.00000
     16       2.8673      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002  -0.006  -0.001
 -4.032  -6.861  -0.005  -0.011  -0.001
 -0.002  -0.005  -0.340   0.005   0.001
 -0.006  -0.011   0.005  -0.332   0.001
 -0.001  -0.001   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.112   0.255   0.031
 -0.390   0.057  -0.016  -0.038  -0.005
  0.112  -0.016   0.005   0.011   0.001
  0.255  -0.038   0.011   0.025   0.003
  0.031  -0.005   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1517: real time      0.1518
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1236: real time      0.1237
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.53149    -0.02998    11.35296     0.73628     6.12903     1.68022
  Hartree     7.76156     8.13438     9.83086     0.10755     0.89518     0.24541
  E(xc)      -5.72171    -5.68795    -5.53429     0.01001     0.08331     0.02284
  Local     -14.51892   -16.56947   -25.90019    -0.59965    -4.99159    -1.36841
  n-local    -4.83614    -4.93536    -5.38672    -0.02938    -0.24476    -0.06710
  augment     0.24401     0.23849     0.21342    -0.00163    -0.01360    -0.00373
  Kinetic    19.54261    18.47206    13.60072    -0.31727    -2.64138    -0.72410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05033    -0.36809    -1.81349    -0.09410    -0.78380    -0.21487
  in kB      -0.08063    -0.58975    -2.90554    -0.15076    -1.25579    -0.34427
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.075      -0.521      -2.891      -0.132      -1.287      -0.353

 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
 -----------------------------------------------------------------------------------------------
   0.203E+01 0.739E+01 0.169E+02   -.217E+01 -.793E+01 -.181E+02   0.425E+00 0.155E+01 0.354E+01   -.383E-05 -.159E-04 -.126E-04
   -.203E+01 -.739E+01 -.169E+02   0.217E+01 0.793E+01 0.181E+02   -.425E+00 -.155E+01 -.354E+01   0.374E-05 0.151E-04 0.953E-05
 -----------------------------------------------------------------------------------------------
   -.210E-06 0.604E-06 0.432E-05   0.000E+00 0.000E+00 0.000E+00   -.171E-06 -.278E-06 0.467E-06   -.915E-07 -.897E-06 -.305E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95352      4.83046      4.61306         0.277850      1.013400      2.313429
      5.04648      5.16954      5.38694        -0.277851     -1.013401     -2.313427
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167994 eV

  energy  without entropy=       -6.63167994  energy(sigma->0) =       -6.63167994
 d Force = 0.4234834E-05[-0.392E-03, 0.400E-03]  d Energy = 0.2558992E-05 0.168E-05
 d Force = 0.1150637E-04[ 0.311E-02,-0.309E-02]  d Ewald  = 0.1150808E-04-0.171E-08
 


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


    POTLOK:  cpu time      0.1565: real time      0.1565


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631680  see above
  kinetic energy EKIN   =         0.027482
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.91 K)
  nose potential ES     =        -0.003174
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0767: real time      0.0787
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3806: real time      1.3845


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0778
    SETDIJ:  cpu time      0.0668: real time      0.0670
     EDDAV:  cpu time      0.0589: real time      0.0589
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1330: real time      0.1330
    MIXING:  cpu time      0.1235: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4601: real time      0.4604

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1407739E-06  (-0.1017190E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373275 magnetization 

 Broyden mixing:
  rms(total) = 0.26682E-04    rms(broyden)= 0.26613E-04
  rms(prec ) = 0.62316E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147399
  -Hartree energ DENC   =       -25.72659890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763154
  PAW double counting   =        17.68150774      -17.72141676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796359
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167957 eV

  energy without entropy =       -6.63167957  energy(sigma->0) =       -6.63167957


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1263: real time      0.1263
    MIXING:  cpu time      0.1240: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4158: real time      0.4159

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1107925E-05  (-0.3450760E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.12376E-04    rms(broyden)= 0.12367E-04
  rms(prec ) = 0.48082E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9696
  0.9696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147399
  -Hartree energ DENC   =       -25.72677881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765728
  PAW double counting   =        17.68182254      -17.72173239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780971
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168068 eV

  energy without entropy =       -6.63168068  energy(sigma->0) =       -6.63168068


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0664: real time      0.0667
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1303: real time      0.1303
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4348: real time      0.4352

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1087767E-05  (-0.3719656E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.99271E-05    rms(broyden)= 0.99265E-05
  rms(prec ) = 0.41078E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1174
  1.0242  3.2105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147399
  -Hartree energ DENC   =       -25.72676787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765433
  PAW double counting   =        17.68179582      -17.72170564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781883
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168177 eV

  energy without entropy =       -6.63168177  energy(sigma->0) =       -6.63168177


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1329: real time      0.1330
    MIXING:  cpu time      0.1248: real time      0.1248
    --------------------------------------------
      LOOP:  cpu time      0.4234: real time      0.4236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4053419E-05  (-0.1042372E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.70457E-05    rms(broyden)= 0.70456E-05
  rms(prec ) = 0.11068E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1942
  4.1353  1.0765  1.3710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147399
  -Hartree energ DENC   =       -25.72671312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764065
  PAW double counting   =        17.68171271      -17.72162222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786426
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168582 eV

  energy without entropy =       -6.63168582  energy(sigma->0) =       -6.63168582


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0500: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1715: real time      0.1719

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2865893E-06  (-0.7092211E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147399
  -Hartree energ DENC   =       -25.72675123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764580
  PAW double counting   =        17.68176715      -17.72167685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783139
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168611 eV

  energy without entropy =       -6.63168611  energy(sigma->0) =       -6.63168611


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




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

 val. band max:       -9.8589156957   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721092111   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6868064845
 Fermi energy:        -9.7836497564

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1721      0.00000
      3       0.0129      0.00000
      4       0.9103      0.00000
      5       0.9159      0.00000
      6       1.3494      0.00000
      7       1.3609      0.00000
      8       1.3946      0.00000
      9       1.8012      0.00000
     10       2.2472      0.00000
     11       2.2662      0.00000
     12       2.6722      0.00000
     13       2.6888      0.00000
     14       2.7251      0.00000
     15       2.8419      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  -0.003  -0.006  -0.001
 -4.032  -6.861  -0.005  -0.011  -0.001
 -0.003  -0.005  -0.340   0.005   0.001
 -0.006  -0.011   0.005  -0.332   0.001
 -0.001  -0.001   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.117   0.253   0.032
 -0.390   0.057  -0.017  -0.037  -0.005
  0.117  -0.017   0.005   0.011   0.001
  0.253  -0.037   0.011   0.024   0.003
  0.032  -0.005   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1522: real time      0.1539
    FORLOC:  cpu time      0.0106: real time      0.0106
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1156: real time      0.1156
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1346: real time      0.1347
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.51407     0.20199    11.10356     0.79940     6.32967     1.73519
  Hartree     7.76415     8.16894     9.79368     0.11677     0.92449     0.25344
  E(xc)      -5.72149    -5.68483    -5.53768     0.01087     0.08605     0.02359
  Local     -14.53319   -16.75960   -25.69573    -0.65106    -5.15499    -1.41318
  n-local    -4.83682    -4.94455    -5.37682    -0.03190    -0.25277    -0.06930
  augment     0.24397     0.23800     0.21398    -0.00178    -0.01404    -0.00385
  Kinetic    19.53513    18.37277    13.70741    -0.34448    -2.72785    -0.74779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05258    -0.39755    -1.78185    -0.10218    -0.80945    -0.22189
  in kB      -0.08424    -0.63694    -2.85484    -0.16371    -1.29688    -0.35551
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.079      -0.570      -2.839      -0.145      -1.329      -0.364

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.211E+01 0.770E+01 0.167E+02   -.227E+01 -.826E+01 -.179E+02   0.443E+00 0.162E+01 0.351E+01   0.311E-06 0.921E-07 -.149E-05
   -.211E+01 -.770E+01 -.167E+02   0.227E+01 0.826E+01 0.179E+02   -.443E+00 -.162E+01 -.351E+01   0.132E-06 -.777E-07 0.123E-05
 -----------------------------------------------------------------------------------------------
   -.450E-06 0.752E-07 0.364E-06   0.000E+00 0.000E+00 0.000E+00   -.181E-06 -.210E-07 0.893E-07   0.443E-06 0.145E-07 -.259E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95157      4.82333      4.61650         0.289549      1.055999      2.292794
      5.04843      5.17667      5.38350        -0.289549     -1.055999     -2.292794
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168611 eV

  energy  without entropy=       -6.63168611  energy(sigma->0) =       -6.63168611
 d Force = 0.3694852E-05[-0.393E-03, 0.401E-03]  d Energy = 0.6170470E-05-0.248E-05
 d Force = 0.1144310E-04[ 0.311E-02,-0.309E-02]  d Ewald  = 0.1144479E-04-0.169E-08
 


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


    POTLOK:  cpu time      0.1566: real time      0.1566


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631686  see above
  kinetic energy EKIN   =         0.027511
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.24 K)
  nose potential ES     =        -0.003197
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
    WAVPRE:  cpu time      0.0770: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      2.6874: real time      2.6920


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0663: real time      0.0666
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1315: real time      0.1315
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4441: real time      0.4445

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4394063E-05  (-0.7845746E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.29902E-04    rms(broyden)= 0.29851E-04
  rms(prec ) = 0.79160E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146268
  -Hartree energ DENC   =       -25.72700621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768405
  PAW double counting   =        17.68113370      -17.72104441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71759766
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168143 eV

  energy without entropy =       -6.63168143  energy(sigma->0) =       -6.63168143


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1270: real time      0.1271
    MIXING:  cpu time      0.1209: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4134: real time      0.4136

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1208663E-05  (-0.3835862E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.14973E-04    rms(broyden)= 0.14968E-04
  rms(prec ) = 0.63767E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0929
  1.0929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146268
  -Hartree energ DENC   =       -25.72681776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765513
  PAW double counting   =        17.68076530      -17.72067508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775932
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168263 eV

  energy without entropy =       -6.63168263  energy(sigma->0) =       -6.63168263


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1231: real time      0.1231
    MIXING:  cpu time      0.1236: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time      0.4284: real time      0.4306

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1476412E-05  (-0.7370708E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.11946E-04    rms(broyden)= 0.11945E-04
  rms(prec ) = 0.52419E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5449
  1.0461  4.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146268
  -Hartree energ DENC   =       -25.72680683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765324
  PAW double counting   =        17.68073388      -17.72064355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776995
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168411 eV

  energy without entropy =       -6.63168411  energy(sigma->0) =       -6.63168411


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1348: real time      0.1348
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4304: real time      0.4305

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4644768E-05  (-0.2008029E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.49713E-05    rms(broyden)= 0.49712E-05
  rms(prec ) = 0.85040E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7570
  5.8822  1.0225  1.3662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146268
  -Hartree energ DENC   =       -25.72678316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765019
  PAW double counting   =        17.68062946      -17.72053902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779532
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168876 eV

  energy without entropy =       -6.63168876  energy(sigma->0) =       -6.63168876


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0579
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1669: real time      0.1670

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1785817E-06  (-0.2595399E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146268
  -Hartree energ DENC   =       -25.72677337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764896
  PAW double counting   =        17.68067909      -17.72058874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780397
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168893 eV

  energy without entropy =       -6.63168893  energy(sigma->0) =       -6.63168893


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3975     alpha+bet : -0.0552

 val. band max:       -9.8589019865   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715717309   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6873302555
 Fermi energy:        -9.7836051827

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1716      0.00000
      3       0.0124      0.00000
      4       0.9095      0.00000
      5       0.9189      0.00000
      6       1.3331      0.00000
      7       1.3787      0.00000
      8       1.3966      0.00000
      9       1.8010      0.00000
     10       2.2498      0.00000
     11       2.2685      0.00000
     12       2.6747      0.00000
     13       2.6829      0.00000
     14       2.7305      0.00000
     15       2.8331      0.00000
     16       2.8673      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.006  -0.001
 -4.032  -6.861  -0.005  -0.011  -0.001
 -0.003  -0.005  -0.340   0.005   0.001
 -0.006  -0.011   0.005  -0.332   0.001
 -0.001  -0.001   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.121   0.251   0.033
 -0.390   0.057  -0.018  -0.037  -0.005
  0.121  -0.018   0.006   0.011   0.002
  0.251  -0.037   0.011   0.024   0.003
  0.033  -0.005   0.002   0.003   0.000


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


    CHARGE:  cpu time      0.1550: real time      0.1552
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1139: real time      0.1139
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1239: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.49610     0.44131    10.84625     0.86453     6.52105     1.78762
  Hartree     7.76682     8.20460     9.75534     0.12628     0.95244     0.26110
  E(xc)      -5.72125    -5.68160    -5.54115     0.01175     0.08864     0.02430
  Local     -14.54792   -16.95577   -25.48481    -0.70410    -5.31085    -1.45587
  n-local    -4.83753    -4.95404    -5.36662    -0.03450    -0.26041    -0.07139
  augment     0.24394     0.23750     0.21458    -0.00192    -0.01447    -0.00396
  Kinetic    19.52743    18.27035    13.81751    -0.37254    -2.81033    -0.77038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05486    -0.42791    -1.74916    -0.11051    -0.83391    -0.22859
  in kB      -0.08790    -0.68558    -2.80247    -0.17705    -1.33607    -0.36624
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.083      -0.619      -2.785      -0.159      -1.370      -0.375

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E+01 0.801E+01 0.166E+02   -.236E+01 -.859E+01 -.178E+02   0.460E+00 0.168E+01 0.347E+01   -.843E-06 -.243E-05 0.395E-06
   -.220E+01 -.801E+01 -.166E+02   0.236E+01 0.859E+01 0.178E+02   -.460E+00 -.168E+01 -.347E+01   0.284E-06 0.973E-06 -.829E-06
 -----------------------------------------------------------------------------------------------
   0.707E-06 0.186E-05 0.966E-06   0.000E+00 0.000E+00 0.000E+00   0.194E-06 0.442E-06 -.148E-06   -.559E-06 -.146E-05 -.435E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94964      4.81628      4.62009         0.301130      1.098210      2.271339
      5.05036      5.18372      5.37991        -0.301129     -1.098209     -2.271339
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168893 eV

  energy  without entropy=       -6.63168893  energy(sigma->0) =       -6.63168893
 d Force = 0.2913290E-05[-0.394E-03, 0.400E-03]  d Energy = 0.2827772E-05 0.855E-07
 d Force = 0.1131115E-04[ 0.312E-02,-0.309E-02]  d Ewald  = 0.1131280E-04-0.165E-08
 


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


    POTLOK:  cpu time      0.1577: real time      0.1577


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631689  see above
  kinetic energy EKIN   =         0.027509
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.23 K)
  nose potential ES     =        -0.003193
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0821: real time      0.0821
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0100: real time      0.0100
     LOOP+:  cpu time      2.6593: real time      2.6641


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0663: real time      0.0665
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1345: real time      0.1346
    MIXING:  cpu time      0.1232: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4511: real time      0.4516

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1246652E-06  (-0.1272648E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373276 magnetization 

 Broyden mixing:
  rms(total) = 0.21151E-04    rms(broyden)= 0.21061E-04
  rms(prec ) = 0.36739E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145156
  -Hartree energ DENC   =       -25.72665680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763671
  PAW double counting   =        17.67969092      -17.71960022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789748
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168888 eV

  energy without entropy =       -6.63168888  energy(sigma->0) =       -6.63168888


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0683: real time      0.0683
     EDDAV:  cpu time      0.0432: real time      0.0450
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1680: real time      0.1699

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4608182E-06  (-0.2864455E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373276 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145156
  -Hartree energ DENC   =       -25.72681231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765941
  PAW double counting   =        17.67994337      -17.71985339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776441
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168934 eV

  energy without entropy =       -6.63168934  energy(sigma->0) =       -6.63168934


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4070     alpha+bet : -0.0552

 val. band max:       -9.8588822036   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1787611774   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6801210262
 Fermi energy:        -9.7835689698

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1788      0.00000
      3       0.0129      0.00000
      4       0.9071      0.00000
      5       0.9185      0.00000
      6       1.3175      0.00000
      7       1.3726      0.00000
      8       1.3859      0.00000
      9       1.7754      0.00000
     10       2.2445      0.00000
     11       2.2559      0.00000
     12       2.6692      0.00000
     13       2.6789      0.00000
     14       2.7293      0.00000
     15       2.8097      0.00000
     16       2.8701      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.006  -0.001
 -4.032  -6.861  -0.006  -0.011  -0.002
 -0.003  -0.006  -0.340   0.005   0.001
 -0.006  -0.011   0.005  -0.332   0.001
 -0.001  -0.002   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.126   0.248   0.035
 -0.390   0.057  -0.018  -0.036  -0.005
  0.126  -0.018   0.006   0.012   0.002
  0.248  -0.036   0.012   0.023   0.003
  0.035  -0.005   0.002   0.003   0.000


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


    CHARGE:  cpu time      0.1512: real time      0.1512
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1143: real time      0.1143
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1230: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.47761     0.68752    10.58154     0.93153     6.70280     1.83740
  Hartree     7.76958     8.24130     9.71588     0.13607     0.97899     0.26837
  E(xc)      -5.72101    -5.67829    -5.54473     0.01266     0.09111     0.02498
  Local     -14.56307   -17.15759   -25.26783    -0.75866    -5.45887    -1.49642
  n-local    -4.83827    -4.96379    -5.35612    -0.03718    -0.26766    -0.07338
  augment     0.24391     0.23696     0.21518    -0.00206    -0.01487    -0.00408
  Kinetic    19.51952    18.16498    13.93080    -0.40141    -2.88865    -0.79183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05721    -0.45916    -1.71553    -0.11906    -0.85715    -0.23496
  in kB      -0.09166    -0.73566    -2.74858    -0.19075    -1.37331    -0.37644
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.087      -0.671      -2.730      -0.173      -1.408      -0.386

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.228E+01 0.832E+01 0.164E+02   -.245E+01 -.892E+01 -.176E+02   0.478E+00 0.174E+01 0.344E+01   0.135E-05 0.247E-05 0.210E-04
   -.228E+01 -.832E+01 -.164E+02   0.245E+01 0.892E+01 0.176E+02   -.478E+00 -.174E+01 -.344E+01   -.561E-06 -.125E-05 -.188E-04
 -----------------------------------------------------------------------------------------------
   -.115E-05 -.138E-05 -.334E-05   0.000E+00 0.000E+00 0.000E+00   -.244E-06 -.594E-07 -.205E-06   0.788E-06 0.122E-05 0.224E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94772      4.80929      4.62381         0.312582      1.140008      2.249090
      5.05228      5.19071      5.37619        -0.312583     -1.140008     -2.249091
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168934 eV

  energy  without entropy=       -6.63168934  energy(sigma->0) =       -6.63168934
 d Force = 0.2425122E-05[-0.394E-03, 0.399E-03]  d Energy = 0.4069017E-06 0.202E-05
 d Force = 0.1111168E-04[ 0.311E-02,-0.309E-02]  d Ewald  = 0.1111328E-04-0.160E-08
 


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


    POTLOK:  cpu time      0.1568: real time      0.1568


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631689  see above
  kinetic energy EKIN   =         0.027478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.87 K)
  nose potential ES     =        -0.003161
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0842: real time      0.0842
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3932: real time      1.3971


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0768
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0504: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1335: real time      0.1335
    MIXING:  cpu time      0.1235: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4510: real time      0.4513

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3155533E-05  (-0.1185924E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.19628E-04    rms(broyden)= 0.19510E-04
  rms(prec ) = 0.60321E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144072
  -Hartree energ DENC   =       -25.72685310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767482
  PAW double counting   =        17.67935318      -17.71926353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772424
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168572 eV

  energy without entropy =       -6.63168572  energy(sigma->0) =       -6.63168572


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0664: real time      0.0666
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1346: real time      0.1347
    MIXING:  cpu time      0.1320: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time      0.4391: real time      0.4395

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1246260E-05  (-0.3828880E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.13692E-04    rms(broyden)= 0.13684E-04
  rms(prec ) = 0.51408E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5492
  1.5492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144072
  -Hartree energ DENC   =       -25.72676812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766032
  PAW double counting   =        17.67923762      -17.71914758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779635
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168697 eV

  energy without entropy =       -6.63168697  energy(sigma->0) =       -6.63168697


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0668
    SETDIJ:  cpu time      0.0672: real time      0.0673
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1252: real time      0.1252
    MIXING:  cpu time      0.1249: real time      0.1266
    --------------------------------------------
      LOOP:  cpu time      0.4275: real time      0.4294

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3034248E-05  (-0.2590838E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.75343E-05    rms(broyden)= 0.75334E-05
  rms(prec ) = 0.32472E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1117
  1.0892  3.1342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144072
  -Hartree energ DENC   =       -25.72671331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764795
  PAW double counting   =        17.67922191      -17.71913161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784209
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169001 eV

  energy without entropy =       -6.63169001  energy(sigma->0) =       -6.63169001


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0667: real time      0.0669
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1315: real time      0.1315
    MIXING:  cpu time      0.1229: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4361: real time      0.4365

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2845385E-05  (-0.5979402E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.73023E-05    rms(broyden)= 0.73021E-05
  rms(prec ) = 0.12141E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4398
  6.7806  1.0348  2.5041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144072
  -Hartree energ DENC   =       -25.72669507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764027
  PAW double counting   =        17.67922875      -17.71913839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785555
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169285 eV

  energy without entropy =       -6.63169285  energy(sigma->0) =       -6.63169285


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1728: real time      0.1729

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4388412E-06  (-0.1579672E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144072
  -Hartree energ DENC   =       -25.72676364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764906
  PAW double counting   =        17.67924409      -17.71915401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779593
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169329 eV

  energy without entropy =       -6.63169329  energy(sigma->0) =       -6.63169329


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3983     alpha+bet : -0.0552

 val. band max:       -9.8588979645   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720450255   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6868529390
 Fermi energy:        -9.7836388060

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1720      0.00000
      3       0.0125      0.00000
      4       0.9105      0.00000
      5       0.9171      0.00000
      6       1.3503      0.00000
      7       1.3609      0.00000
      8       1.3938      0.00000
      9       1.8029      0.00000
     10       2.2447      0.00000
     11       2.2670      0.00000
     12       2.6710      0.00000
     13       2.6899      0.00000
     14       2.7256      0.00000
     15       2.8424      0.00000
     16       2.8610      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.005  -0.001
 -4.032  -6.861  -0.006  -0.011  -0.002
 -0.003  -0.006  -0.340   0.005   0.001
 -0.005  -0.011   0.005  -0.332   0.001
 -0.001  -0.002   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.130   0.246   0.036
 -0.390   0.057  -0.019  -0.036  -0.005
  0.130  -0.019   0.006   0.012   0.002
  0.246  -0.036   0.012   0.023   0.003
  0.036  -0.005   0.002   0.003   0.000


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


    CHARGE:  cpu time      0.1745: real time      0.1745
    FORLOC:  cpu time      0.0115: real time      0.0116
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1150: real time      0.1150
    FORHAR:  cpu time      0.0161: real time      0.0163
    MIXING:  cpu time      0.1228: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.45865     0.94010    10.30999     1.00025     6.87456     1.88444
  Hartree     7.77240     8.27894     9.67541     0.14611     1.00407     0.27524
  E(xc)      -5.72074    -5.67487    -5.54839     0.01360     0.09345     0.02562
  Local     -14.57862   -17.36463   -25.04523    -0.81464    -5.59875    -1.53473
  n-local    -4.83902    -4.97381    -5.34535    -0.03993    -0.27452    -0.07525
  augment     0.24387     0.23638     0.21578    -0.00221    -0.01525    -0.00418
  Kinetic    19.51140    18.05688    14.04701    -0.43103    -2.96268    -0.81210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05961    -0.49126    -1.68104    -0.12785    -0.87911    -0.24097
  in kB      -0.09551    -0.78708    -2.69332    -0.20484    -1.40848    -0.38608
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.091      -0.724      -2.674      -0.187      -1.444      -0.396

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.236E+01 0.862E+01 0.162E+02   -.253E+01 -.924E+01 -.174E+02   0.495E+00 0.181E+01 0.340E+01   0.547E-06 0.184E-05 0.239E-05
   -.236E+01 -.862E+01 -.162E+02   0.253E+01 0.924E+01 0.174E+02   -.495E+00 -.181E+01 -.340E+01   -.767E-06 -.271E-05 -.438E-05
 -----------------------------------------------------------------------------------------------
   0.185E-06 0.888E-06 0.224E-05   0.000E+00 0.000E+00 0.000E+00   -.215E-08 0.558E-07 0.281E-06   -.220E-06 -.879E-06 -.199E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94583      4.80238      4.62766         0.323906      1.181350      2.226009
      5.05417      5.19762      5.37234        -0.323906     -1.181350     -2.226009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169329 eV

  energy  without entropy=       -6.63169329  energy(sigma->0) =       -6.63169329
 d Force = 0.1998677E-05[-0.394E-03, 0.398E-03]  d Energy = 0.3948383E-05-0.195E-05
 d Force = 0.1084664E-04[ 0.311E-02,-0.309E-02]  d Ewald  = 0.1084818E-04-0.154E-08
 


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


    POTLOK:  cpu time      0.1571: real time      0.1571


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631693  see above
  kinetic energy EKIN   =         0.027418
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.18 K)
  nose potential ES     =        -0.003103
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0822: real time      0.0822
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      2.7217: real time      2.7264


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0777
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1330: real time      0.1330
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4429: real time      0.4431

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3470041E-05  (-0.9408532E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.15297E-04    rms(broyden)= 0.15207E-04
  rms(prec ) = 0.58791E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143020
  -Hartree energ DENC   =       -25.72667154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763476
  PAW double counting   =        17.67868446      -17.71859390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785979
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168938 eV

  energy without entropy =       -6.63168938  energy(sigma->0) =       -6.63168938


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0578
    SETDIJ:  cpu time      0.0666: real time      0.0668
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1801: real time      0.1822

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9838876E-06  (-0.1387196E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143020
  -Hartree energ DENC   =       -25.72668919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763678
  PAW double counting   =        17.67870921      -17.71861870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784508
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169036 eV

  energy without entropy =       -6.63169036  energy(sigma->0) =       -6.63169036


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4146     alpha+bet : -0.0552

 val. band max:       -9.8589225377   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1878170713   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6711054664
 Fermi energy:        -9.7838398826

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1878      0.00000
      3       0.0107      0.00000
      4       0.9037      0.00000
      5       0.9140      0.00000
      6       1.3256      0.00000
      7       1.3409      0.00000
      8       1.3807      0.00000
      9       1.7946      0.00000
     10       2.2170      0.00000
     11       2.2501      0.00000
     12       2.6617      0.00000
     13       2.6882      0.00000
     14       2.7180      0.00000
     15       2.8053      0.00000
     16       2.8311      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.005  -0.001
 -4.032  -6.861  -0.006  -0.011  -0.002
 -0.003  -0.006  -0.339   0.005   0.001
 -0.005  -0.011   0.005  -0.333   0.001
 -0.001  -0.002   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.135   0.243   0.037
 -0.390   0.057  -0.020  -0.036  -0.005
  0.135  -0.020   0.007   0.012   0.002
  0.243  -0.036   0.012   0.022   0.003
  0.037  -0.005   0.002   0.003   0.001


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


    CHARGE:  cpu time      0.1755: real time      0.1755
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1138: real time      0.1139
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1220: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.43925     1.19853    10.03215     1.07056     7.03604     1.92865
  Hartree     7.77530     8.31746     9.63401     0.15638     1.02766     0.28170
  E(xc)      -5.72047    -5.67137    -5.55213     0.01455     0.09565     0.02622
  Local     -14.59452   -17.57646   -24.81749    -0.87191    -5.73026    -1.57074
  n-local    -4.83980    -4.98405    -5.33433    -0.04274    -0.28096    -0.07702
  augment     0.24383     0.23578     0.21638    -0.00237    -0.01560    -0.00428
  Kinetic    19.50311    17.94631    14.16590    -0.46134    -3.03227    -0.83115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06205    -0.52406    -1.64577    -0.13685    -0.89975    -0.24663
  in kB      -0.09941    -0.83964    -2.63682    -0.21926    -1.44156    -0.39514
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.095      -0.778      -2.616      -0.202      -1.478      -0.405

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+01 0.892E+01 0.161E+02   -.262E+01 -.956E+01 -.172E+02   0.512E+00 0.187E+01 0.337E+01   -.163E-05 -.133E-05 -.369E-04
   -.244E+01 -.892E+01 -.161E+02   0.262E+01 0.956E+01 0.172E+02   -.512E+00 -.187E+01 -.337E+01   0.175E-05 0.227E-05 0.366E-04
 -----------------------------------------------------------------------------------------------
   -.507E-06 -.432E-06 0.454E-06   0.000E+00 0.000E+00 0.000E+00   -.124E-06 -.143E-06 0.778E-07   0.126E-06 0.940E-06 -.283E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94396      4.79555      4.63165         0.335089      1.222221      2.202162
      5.05604      5.20445      5.36835        -0.335090     -1.222220     -2.202162
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169036 eV

  energy  without entropy=       -6.63169036  energy(sigma->0) =       -6.63169036
 d Force = 0.1470580E-05[-0.394E-03, 0.397E-03]  d Energy =-0.2924994E-05 0.440E-05
 d Force = 0.1051867E-04[ 0.310E-02,-0.308E-02]  d Ewald  = 0.1052013E-04-0.147E-08
 


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


    POTLOK:  cpu time      0.1571: real time      0.1571


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631690  see above
  kinetic energy EKIN   =         0.027331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.16 K)
  nose potential ES     =        -0.003019
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0811: real time      0.0811
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.4190: real time      1.4228


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0767
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1360: real time      0.1361
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4527: real time      0.4529

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2073199E-05  (-0.1101806E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.20552E-04    rms(broyden)= 0.20440E-04
  rms(prec ) = 0.53806E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142006
  -Hartree energ DENC   =       -25.72715657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07770493
  PAW double counting   =        17.67922667      -17.71913788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71743511
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169145 eV

  energy without entropy =       -6.63169145  energy(sigma->0) =       -6.63169145


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7421513E-06  (-0.2015835E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142006
  -Hartree energ DENC   =       -25.72703043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768621
  PAW double counting   =        17.67898850      -17.71889907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71754388
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169220 eV

  energy without entropy =       -6.63169220  energy(sigma->0) =       -6.63169220


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4085     alpha+bet : -0.0552

 val. band max:       -9.8587719416   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1823116003   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6764603413
 Fermi energy:        -9.7836494946

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1823      0.00000
      3       0.0105      0.00000
      4       0.9080      0.00000
      5       0.9177      0.00000
      6       1.3288      0.00000
      7       1.3567      0.00000
      8       1.3846      0.00000
      9       1.7963      0.00000
     10       2.2300      0.00000
     11       2.2443      0.00000
     12       2.6669      0.00000
     13       2.6829      0.00000
     14       2.7268      0.00000
     15       2.8204      0.00000
     16       2.8380      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.005  -0.001
 -4.032  -6.861  -0.006  -0.011  -0.002
 -0.003  -0.006  -0.339   0.006   0.001
 -0.005  -0.011   0.006  -0.333   0.002
 -0.001  -0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.139   0.240   0.038
 -0.390   0.057  -0.020  -0.035  -0.006
  0.139  -0.020   0.007   0.013   0.002
  0.240  -0.035   0.013   0.022   0.003
  0.038  -0.006   0.002   0.003   0.001


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


    CHARGE:  cpu time      0.1532: real time      0.1532
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1135: real time      0.1137
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1248: real time      0.1266
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.41946     1.46228     9.74859     1.14232     7.18695     1.96996
  Hartree     7.77822     8.35673     9.59172     0.16686     1.04969     0.28773
  E(xc)      -5.72025    -5.66786    -5.55601     0.01553     0.09769     0.02678
  Local     -14.61073   -17.79262   -24.58500    -0.93034    -5.85314    -1.60438
  n-local    -4.84057    -4.99448    -5.32306    -0.04560    -0.28698    -0.07867
  augment     0.24379     0.23519     0.21699    -0.00253    -0.01594    -0.00437
  Kinetic    19.49454    17.83336    14.28716    -0.49225    -3.09728    -0.84895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06471    -0.55766    -1.60987    -0.14603    -0.91900    -0.25189
  in kB      -0.10367    -0.89347    -2.57929    -0.23396    -1.47240    -0.40356
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.099      -0.833      -2.557      -0.217      -1.509      -0.414

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.252E+01 0.921E+01 0.159E+02   -.271E+01 -.988E+01 -.170E+02   0.529E+00 0.193E+01 0.333E+01   0.731E-05 0.306E-04 0.362E-04
   -.252E+01 -.921E+01 -.159E+02   0.271E+01 0.988E+01 0.170E+02   -.529E+00 -.193E+01 -.333E+01   -.642E-05 -.306E-04 -.350E-04
 -----------------------------------------------------------------------------------------------
   -.329E-06 -.359E-06 -.191E-05   0.000E+00 0.000E+00 0.000E+00   0.255E-07 0.909E-07 -.293E-06   0.885E-06 -.393E-07 0.113E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94211      4.78880      4.63576         0.346116      1.262489      2.177494
      5.05789      5.21120      5.36424        -0.346116     -1.262490     -2.177495
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169220 eV

  energy  without entropy=       -6.63169220  energy(sigma->0) =       -6.63169220
 d Force = 0.1224263E-05[-0.392E-03, 0.395E-03]  d Energy = 0.1831463E-05-0.607E-06
 d Force = 0.1013108E-04[ 0.309E-02,-0.307E-02]  d Ewald  = 0.1013246E-04-0.138E-08
 


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


    POTLOK:  cpu time      0.1597: real time      0.1597


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631692  see above
  kinetic energy EKIN   =         0.027218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.85 K)
  nose potential ES     =        -0.002911
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0801: real time      0.0801
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3940: real time      1.3979


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0511: real time      0.0511
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1343: real time      0.1343
    MIXING:  cpu time      0.1238: real time      0.1240
    --------------------------------------------
      LOOP:  cpu time      0.4520: real time      0.4524

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4073789E-05  (-0.1569619E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373278 magnetization 

 Broyden mixing:
  rms(total) = 0.79568E-04    rms(broyden)= 0.79542E-04
  rms(prec ) = 0.10587E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141037
  -Hartree energ DENC   =       -25.72566401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07748918
  PAW double counting   =        17.67675671      -17.71666088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71871333
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169553 eV

  energy without entropy =       -6.63169553  energy(sigma->0) =       -6.63169553


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1667: real time      0.1667

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4096233E-06  (-0.7105218E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373278 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141037
  -Hartree energ DENC   =       -25.72619016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07756747
  PAW double counting   =        17.67786944      -17.71777670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71826278
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169594 eV

  energy without entropy =       -6.63169594  energy(sigma->0) =       -6.63169594


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1657       2 -41.1657
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4067     alpha+bet : -0.0552

 val. band max:       -9.8591313897   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1782858319   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6808455578
 Fermi energy:        -9.7838116150

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8591      2.00000
      2      -0.1783      0.00000
      3       0.0127      0.00000
      4       0.9087      0.00000
      5       0.9185      0.00000
      6       1.3227      0.00000
      7       1.3664      0.00000
      8       1.3861      0.00000
      9       1.7779      0.00000
     10       2.2476      0.00000
     11       2.2519      0.00000
     12       2.6701      0.00000
     13       2.6821      0.00000
     14       2.7285      0.00000
     15       2.8100      0.00000
     16       2.8710      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.005  -0.001
 -4.032  -6.861  -0.006  -0.011  -0.002
 -0.003  -0.006  -0.339   0.006   0.001
 -0.005  -0.011   0.006  -0.333   0.002
 -0.001  -0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.144   0.238   0.039
 -0.390   0.057  -0.021  -0.035  -0.006
  0.144  -0.021   0.008   0.013   0.002
  0.238  -0.035   0.013   0.021   0.004
  0.039  -0.006   0.002   0.004   0.001


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


    CHARGE:  cpu time      0.1561: real time      0.1564
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1242: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.39931     1.73081     9.45990     1.21536     7.32708     2.00832
  Hartree     7.78132     8.39686     9.54879     0.17753     1.07018     0.29334
  E(xc)      -5.71984    -5.66410    -5.55978     0.01652     0.09960     0.02730
  Local     -14.62731   -18.01284   -24.34852    -0.98985    -5.96735    -1.63564
  n-local    -4.84142    -5.00519    -5.31168    -0.04852    -0.29259    -0.08020
  augment     0.24375     0.23461     0.21761    -0.00270    -0.01625    -0.00445
  Kinetic    19.48621    17.71870    14.41098    -0.52374    -3.15776    -0.86550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06686    -0.59141    -1.57295    -0.15539    -0.93707    -0.25683
  in kB      -0.10711    -0.94755    -2.52014    -0.24896    -1.50136    -0.41148
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.103      -0.889      -2.496      -0.233      -1.539      -0.422

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.260E+01 0.950E+01 0.157E+02   -.279E+01 -.102E+02 -.168E+02   0.546E+00 0.199E+01 0.329E+01   -.197E-04 -.733E-04 -.136E-03
   -.260E+01 -.950E+01 -.157E+02   0.279E+01 0.102E+02 0.168E+02   -.546E+00 -.199E+01 -.329E+01   0.175E-04 0.727E-04 0.133E-03
 -----------------------------------------------------------------------------------------------
   0.892E-06 0.546E-06 0.505E-05   0.000E+00 0.000E+00 0.000E+00   0.169E-06 -.436E-06 0.685E-06   -.212E-05 -.625E-06 -.255E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94029      4.78215      4.64000         0.357047      1.302364      2.152346
      5.05971      5.21785      5.36000        -0.357048     -1.302365     -2.152343
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169594 eV

  energy  without entropy=       -6.63169594  energy(sigma->0) =       -6.63169594
 d Force = 0.1170587E-05[-0.391E-03, 0.393E-03]  d Energy = 0.3741261E-05-0.257E-05
 d Force = 0.9687926E-05[ 0.307E-02,-0.305E-02]  d Ewald  = 0.9689211E-05-0.129E-08
 


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


    POTLOK:  cpu time      0.1586: real time      0.1589


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631696  see above
  kinetic energy EKIN   =         0.027082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.27 K)
  nose potential ES     =        -0.002780
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
    WAVPRE:  cpu time      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3898: real time      1.3931


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1305: real time      0.1322
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4478: real time      0.4496

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4552441E-05  (-0.1508217E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.54707E-04    rms(broyden)= 0.54669E-04
  rms(prec ) = 0.89921E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140118
  -Hartree energ DENC   =       -25.72728593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07774464
  PAW double counting   =        17.68086785      -17.72078275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71732240
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169097 eV

  energy without entropy =       -6.63169097  energy(sigma->0) =       -6.63169097


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0509: real time      0.0509
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1317: real time      0.1318
    MIXING:  cpu time      0.1250: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time      0.4306: real time      0.4309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1198831E-05  (-0.1343818E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.32408E-04    rms(broyden)= 0.32405E-04
  rms(prec ) = 0.65297E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2788
  2.2788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140118
  -Hartree energ DENC   =       -25.72700077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07769971
  PAW double counting   =        17.68009222      -17.72000484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71756610
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169217 eV

  energy without entropy =       -6.63169217  energy(sigma->0) =       -6.63169217


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1320: real time      0.1320
    MIXING:  cpu time      0.1233: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4213: real time      0.4213

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2525055E-05  (-0.1850164E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.10133E-04    rms(broyden)= 0.10132E-04
  rms(prec ) = 0.38631E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6574
  1.1581  2.1567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140118
  -Hartree energ DENC   =       -25.72662778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763960
  PAW double counting   =        17.67912236      -17.71903174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788474
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169470 eV

  energy without entropy =       -6.63169470  energy(sigma->0) =       -6.63169470


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0627
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1369: real time      0.1369
    MIXING:  cpu time      0.1303: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time      0.4390: real time      0.4394

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1866059E-05  (-0.1175060E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.56647E-05    rms(broyden)= 0.56646E-05
  rms(prec ) = 0.24552E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3431
  6.8341  1.0346  2.1605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140118
  -Hartree energ DENC   =       -25.72670471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764704
  PAW double counting   =        17.67928727      -17.71919715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781663
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169656 eV

  energy without entropy =       -6.63169656  energy(sigma->0) =       -6.63169656


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0664
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0502: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1332: real time      0.1332
    MIXING:  cpu time      0.1258: real time      0.1259
    --------------------------------------------
      LOOP:  cpu time      0.4422: real time      0.4423

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2202444E-05  (-0.8155574E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.18281E-05    rms(broyden)= 0.18280E-05
  rms(prec ) = 0.29916E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5113
  8.1801  1.0080  2.4286  2.4286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140118
  -Hartree energ DENC   =       -25.72676209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764980
  PAW double counting   =        17.67933623      -17.71924630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169877 eV

  energy without entropy =       -6.63169877  energy(sigma->0) =       -6.63169877


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0666: real time      0.0684
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1672: real time      0.1691

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4453598E-07  (-0.5951861E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140118
  -Hartree energ DENC   =       -25.72673743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764647
  PAW double counting   =        17.67922536      -17.71913518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778564
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169881 eV

  energy without entropy =       -6.63169881  energy(sigma->0) =       -6.63169881


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3982     alpha+bet : -0.0552

 val. band max:       -9.8588928189   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723327195   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6865600993
 Fermi energy:        -9.7836581208

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1723      0.00000
      3       0.0118      0.00000
      4       0.9112      0.00000
      5       0.9181      0.00000
      6       1.3489      0.00000
      7       1.3591      0.00000
      8       1.3978      0.00000
      9       1.8024      0.00000
     10       2.2514      0.00000
     11       2.2639      0.00000
     12       2.6698      0.00000
     13       2.6885      0.00000
     14       2.7281      0.00000
     15       2.8416      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  -0.003  -0.005  -0.001
 -4.032  -6.861  -0.007  -0.011  -0.002
 -0.003  -0.007  -0.339   0.006   0.001
 -0.005  -0.011   0.006  -0.333   0.002
 -0.001  -0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.148   0.235   0.041
 -0.390   0.057  -0.022  -0.034  -0.006
  0.148  -0.022   0.008   0.013   0.002
  0.235  -0.034   0.013   0.021   0.004
  0.041  -0.006   0.002   0.004   0.001


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


    CHARGE:  cpu time      0.1728: real time      0.1728
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1276: real time      0.1276
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.37884     2.00359     9.16665     1.28956     7.45625     2.04366
  Hartree     7.78430     8.43744     9.50501     0.18836     1.08903     0.29850
  E(xc)      -5.71966    -5.66051    -5.56382     0.01753     0.10136     0.02778
  Local     -14.64405   -18.23636   -24.10801    -1.05027    -6.07248    -1.66440
  n-local    -4.84220    -5.01595    -5.30000    -0.05149    -0.29774    -0.08161
  augment     0.24371     0.23401     0.21824    -0.00286    -0.01654    -0.00453
  Kinetic    19.47723    17.60176    14.53630    -0.55571    -3.21336    -0.88071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06976    -0.62629    -1.53588    -0.16487    -0.95347    -0.26131
  in kB      -0.11177    -1.00343    -2.46076    -0.26415    -1.52763    -0.41867
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.107      -0.946      -2.436      -0.249      -1.566      -0.429

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.268E+01 0.979E+01 0.155E+02   -.288E+01 -.105E+02 -.166E+02   0.562E+00 0.205E+01 0.325E+01   -.655E-06 -.220E-05 -.323E-05
   -.268E+01 -.979E+01 -.155E+02   0.288E+01 0.105E+02 0.166E+02   -.562E+00 -.205E+01 -.325E+01   0.473E-06 0.156E-05 0.219E-05
 -----------------------------------------------------------------------------------------------
   0.191E-06 0.853E-06 0.116E-05   0.000E+00 0.000E+00 0.000E+00   0.172E-07 0.956E-07 0.131E-06   -.182E-06 -.643E-06 -.104E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93849      4.77559      4.64435         0.367767      1.341430      2.126173
      5.06151      5.22441      5.35565        -0.367767     -1.341430     -2.126172
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169881 eV

  energy  without entropy=       -6.63169881  energy(sigma->0) =       -6.63169881
 d Force = 0.1366242E-05[-0.388E-03, 0.391E-03]  d Energy = 0.2874861E-05-0.151E-05
 d Force = 0.9193576E-05[ 0.306E-02,-0.304E-02]  d Ewald  = 0.9194757E-05-0.118E-08
 


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


    POTLOK:  cpu time      0.1612: real time      0.1612


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631699  see above
  kinetic energy EKIN   =         0.026925
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.45 K)
  nose potential ES     =        -0.002629
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0766: real time      0.0766
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      3.1440: real time      3.1506


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1333: real time      0.1333
    MIXING:  cpu time      0.1248: real time      0.1251
    --------------------------------------------
      LOOP:  cpu time      0.4525: real time      0.4529

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2878699E-05  (-0.1153320E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.16206E-04    rms(broyden)= 0.16109E-04
  rms(prec ) = 0.52914E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139252
  -Hartree energ DENC   =       -25.72680733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765399
  PAW double counting   =        17.67954383      -17.71945220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771313
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169589 eV

  energy without entropy =       -6.63169589  energy(sigma->0) =       -6.63169589


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0568
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1666: real time      0.1667

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8044327E-06  (-0.2534419E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139252
  -Hartree energ DENC   =       -25.72675669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764627
  PAW double counting   =        17.67961500      -17.71952373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775650
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169669 eV

  energy without entropy =       -6.63169669  energy(sigma->0) =       -6.63169669


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4136     alpha+bet : -0.0552

 val. band max:       -9.8588782478   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1867074584   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6721707894
 Fermi energy:        -9.7837778561

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1867      0.00000
      3       0.0103      0.00000
      4       0.9068      0.00000
      5       0.9146      0.00000
      6       1.3271      0.00000
      7       1.3433      0.00000
      8       1.3819      0.00000
      9       1.7917      0.00000
     10       2.2257      0.00000
     11       2.2398      0.00000
     12       2.6618      0.00000
     13       2.6850      0.00000
     14       2.7210      0.00000
     15       2.8065      0.00000
     16       2.8341      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.005  -0.001
 -4.032  -6.861  -0.007  -0.010  -0.002
 -0.003  -0.007  -0.339   0.006   0.001
 -0.005  -0.010   0.006  -0.334   0.002
 -0.001  -0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.152   0.232   0.042
 -0.390   0.057  -0.022  -0.034  -0.006
  0.152  -0.022   0.009   0.013   0.002
  0.232  -0.034   0.013   0.020   0.004
  0.042  -0.006   0.002   0.004   0.001


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


    CHARGE:  cpu time      0.1537: real time      0.1537
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1131: real time      0.1132
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1250: real time      0.1267
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.35810     2.28007     8.86941     1.36476     7.57432     2.07595
  Hartree     7.78739     8.47864     9.46072     0.19935     1.10627     0.30321
  E(xc)      -5.71937    -5.65678    -5.56783     0.01855     0.10296     0.02822
  Local     -14.66105   -18.46300   -23.86436    -1.11151    -6.16863    -1.69070
  n-local    -4.84303    -5.02691    -5.28821    -0.05449    -0.30245    -0.08289
  augment     0.24366     0.23341     0.21888    -0.00303    -0.01680    -0.00461
  Kinetic    19.46836    17.48345    14.66348    -0.58812    -3.26421    -0.89462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07239    -0.66137    -1.49816    -0.17450    -0.96854    -0.26544
  in kB      -0.11599    -1.05963    -2.40032    -0.27958    -1.55178    -0.42528
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.112      -1.004      -2.374      -0.264      -1.590      -0.436

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.276E+01 0.101E+02 0.153E+02   -.296E+01 -.108E+02 -.164E+02   0.578E+00 0.211E+01 0.321E+01   -.558E-05 -.130E-04 -.306E-04
   -.276E+01 -.101E+02 -.153E+02   0.296E+01 0.108E+02 0.164E+02   -.578E+00 -.211E+01 -.321E+01   0.553E-05 0.114E-04 0.279E-04
 -----------------------------------------------------------------------------------------------
   0.871E-06 0.254E-05 0.290E-05   0.000E+00 0.000E+00 0.000E+00   0.118E-06 0.278E-06 0.155E-06   -.415E-07 -.160E-05 -.271E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93673      4.76914      4.64882         0.378344      1.379984      2.099461
      5.06327      5.23086      5.35118        -0.378343     -1.379983     -2.099461
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169669 eV

  energy  without entropy=       -6.63169669  energy(sigma->0) =       -6.63169669
 d Force = 0.1781376E-05[-0.385E-03, 0.389E-03]  d Energy =-0.2118803E-05 0.390E-05
 d Force = 0.8652930E-05[ 0.304E-02,-0.302E-02]  d Ewald  = 0.8654000E-05-0.107E-08
 


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


    POTLOK:  cpu time      0.1574: real time      0.1577


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631697  see above
  kinetic energy EKIN   =         0.026752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.44 K)
  nose potential ES     =        -0.002460
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0772: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3885: real time      1.3926


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0509: real time      0.0510
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1345: real time      0.1345
    MIXING:  cpu time      0.1353: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      0.4645: real time      0.4647

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2781088E-05  (-0.1059493E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.19847E-04    rms(broyden)= 0.19733E-04
  rms(prec ) = 0.84400E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138445
  -Hartree energ DENC   =       -25.72683215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765573
  PAW double counting   =        17.68078227      -17.72069215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767769
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169311 eV

  energy without entropy =       -6.63169311  energy(sigma->0) =       -6.63169311


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1340: real time      0.1343
    MIXING:  cpu time      0.1258: real time      0.1258
    --------------------------------------------
      LOOP:  cpu time      0.4331: real time      0.4335

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1434001E-05  (-0.1641062E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.17172E-04    rms(broyden)= 0.17165E-04
  rms(prec ) = 0.74713E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6835
  2.6835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138445
  -Hartree energ DENC   =       -25.72683982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765728
  PAW double counting   =        17.68078736      -17.72069728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767296
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169454 eV

  energy without entropy =       -6.63169454  energy(sigma->0) =       -6.63169454


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1324: real time      0.1325
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      0.4311: real time      0.4312

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7348758E-05  (-0.1903280E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.74264E-05    rms(broyden)= 0.74252E-05
  rms(prec ) = 0.12870E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9860
  1.0087  4.9634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138445
  -Hartree energ DENC   =       -25.72683676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766258
  PAW double counting   =        17.68078367      -17.72069379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768847
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170189 eV

  energy without entropy =       -6.63170189  energy(sigma->0) =       -6.63170189


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0505: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1733: real time      0.1734

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1947004E-06  (-0.6904699E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138445
  -Hartree energ DENC   =       -25.72679728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765705
  PAW double counting   =        17.68077661      -17.72068665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772270
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170209 eV

  energy without entropy =       -6.63170209  energy(sigma->0) =       -6.63170209


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3951     alpha+bet : -0.0552

 val. band max:       -9.8588613476   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688319881   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6900293595
 Fermi energy:        -9.7835001842

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1688      0.00000
      3       0.0121      0.00000
      4       0.9115      0.00000
      5       0.9222      0.00000
      6       1.3393      0.00000
      7       1.3817      0.00000
      8       1.3932      0.00000
      9       1.8003      0.00000
     10       2.2576      0.00000
     11       2.2623      0.00000
     12       2.6748      0.00000
     13       2.6852      0.00000
     14       2.7329      0.00000
     15       2.8345      0.00000
     16       2.8782      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003  -0.005  -0.001
 -4.032  -6.861  -0.007  -0.010  -0.002
 -0.003  -0.007  -0.338   0.006   0.001
 -0.005  -0.010   0.006  -0.334   0.002
 -0.001  -0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.157   0.229   0.043
 -0.390   0.057  -0.023  -0.034  -0.006
  0.157  -0.023   0.009   0.013   0.003
  0.229  -0.034   0.013   0.020   0.004
  0.043  -0.006   0.003   0.004   0.001


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


    CHARGE:  cpu time      0.1574: real time      0.1577
    FORLOC:  cpu time      0.0115: real time      0.0115
    FORNL :  cpu time      0.0189: real time      0.0207
    STRESS:  cpu time      0.1145: real time      0.1145
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1232: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.33712     2.55975     8.56875     1.44082     7.68118     2.10517
  Hartree     7.79051     8.52032     9.41589     0.21046     1.12189     0.30748
  E(xc)      -5.71911    -5.65301    -5.57190     0.01959     0.10442     0.02862
  Local     -14.67825   -18.69224   -23.61788    -1.17346    -6.25566    -1.71450
  n-local    -4.84386    -5.03800    -5.27628    -0.05753    -0.30671    -0.08406
  augment     0.24361     0.23281     0.21953    -0.00320    -0.01704    -0.00467
  Kinetic    19.45935    17.36373    14.79215    -0.62089    -3.31029    -0.90721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07512    -0.69689    -1.46000    -0.18422    -0.98222    -0.26918
  in kB      -0.12035    -1.11655    -2.33918    -0.29515    -1.57370    -0.43127
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.116      -1.063      -2.311      -0.280      -1.612      -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
 -----------------------------------------------------------------------------------------------
   0.284E+01 0.103E+02 0.151E+02   -.304E+01 -.111E+02 -.162E+02   0.594E+00 0.217E+01 0.317E+01   0.247E-05 0.714E-05 0.558E-05
   -.284E+01 -.103E+02 -.151E+02   0.304E+01 0.111E+02 0.162E+02   -.594E+00 -.217E+01 -.317E+01   -.294E-05 -.113E-04 -.115E-04
 -----------------------------------------------------------------------------------------------
   0.974E-06 0.552E-05 0.778E-05   0.000E+00 0.000E+00 0.000E+00   -.548E-07 0.511E-06 0.616E-06   -.468E-06 -.412E-05 -.590E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93499      4.76279      4.65340         0.388752      1.417969      2.072103
      5.06501      5.23721      5.34660        -0.388752     -1.417967     -2.072100
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170209 eV

  energy  without entropy=       -6.63170209  energy(sigma->0) =       -6.63170209
 d Force = 0.1886664E-05[-0.383E-03, 0.386E-03]  d Energy = 0.5391939E-05-0.351E-05
 d Force = 0.8070987E-05[ 0.302E-02,-0.300E-02]  d Ewald  = 0.8071940E-05-0.954E-09
 


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


    POTLOK:  cpu time      0.1612: real time      0.1613


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631702  see above
  kinetic energy EKIN   =         0.026564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.26 K)
  nose potential ES     =        -0.002276
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0856: real time      0.0856
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      2.2888: real time      2.2932


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0751
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1318: real time      0.1320
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4458: real time      0.4461

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1219633E-04  (-0.1872298E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373275 magnetization 

 Broyden mixing:
  rms(total) = 0.26605E-04    rms(broyden)= 0.26561E-04
  rms(prec ) = 0.97759E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137701
  -Hartree energ DENC   =       -25.72653387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764666
  PAW double counting   =        17.68175297      -17.72166292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795597
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168969 eV

  energy without entropy =       -6.63168969  energy(sigma->0) =       -6.63168969


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1375: real time      0.1375
    MIXING:  cpu time      0.1241: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4281: real time      0.4282

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2256083E-05  (-0.2820398E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.20042E-04    rms(broyden)= 0.20038E-04
  rms(prec ) = 0.84255E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8791
  0.8791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137701
  -Hartree energ DENC   =       -25.72667330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766316
  PAW double counting   =        17.68194506      -17.72185551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169195 eV

  energy without entropy =       -6.63169195  energy(sigma->0) =       -6.63169195


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1361: real time      0.1364
    MIXING:  cpu time      0.1253: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time      0.4342: real time      0.4346

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4142776E-05  (-0.7772485E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.14182E-04    rms(broyden)= 0.14182E-04
  rms(prec ) = 0.61845E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3829
  0.9686  5.7972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137701
  -Hartree energ DENC   =       -25.72667005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765445
  PAW double counting   =        17.68187282      -17.72178302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783373
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169609 eV

  energy without entropy =       -6.63169609  energy(sigma->0) =       -6.63169609


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0574
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0509: real time      0.0529
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1323: real time      0.1323
    MIXING:  cpu time      0.1255: real time      0.1256
    --------------------------------------------
      LOOP:  cpu time      0.4331: real time      0.4352

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7279393E-05  (-0.1361661E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.73497E-05    rms(broyden)= 0.73496E-05
  rms(prec ) = 0.13810E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1609
  6.5008  1.0371  1.9447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137701
  -Hartree energ DENC   =       -25.72669169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764055
  PAW double counting   =        17.68176365      -17.72167334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780597
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170337 eV

  energy without entropy =       -6.63170337  energy(sigma->0) =       -6.63170337


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




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1663: real time      0.1665

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6840028E-06  (-0.2184628E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137701
  -Hartree energ DENC   =       -25.72678642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765527
  PAW double counting   =        17.68189927      -17.72180959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772603
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170406 eV

  energy without entropy =       -6.63170406  energy(sigma->0) =       -6.63170406


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4004     alpha+bet : -0.0552

 val. band max:       -9.8588630136   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1739071316   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6849558821
 Fermi energy:        -9.7836405435

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1739      0.00000
      3       0.0117      0.00000
      4       0.9110      0.00000
      5       0.9183      0.00000
      6       1.3435      0.00000
      7       1.3607      0.00000
      8       1.3943      0.00000
      9       1.7989      0.00000
     10       2.2457      0.00000
     11       2.2627      0.00000
     12       2.6664      0.00000
     13       2.6907      0.00000
     14       2.7273      0.00000
     15       2.8340      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  -0.004  -0.005  -0.001
 -4.032  -6.861  -0.007  -0.010  -0.002
 -0.004  -0.007  -0.338   0.006   0.001
 -0.005  -0.010   0.006  -0.334   0.002
 -0.001  -0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.161   0.226   0.044
 -0.390   0.057  -0.024  -0.033  -0.006
  0.161  -0.024   0.010   0.014   0.003
  0.226  -0.033   0.014   0.019   0.004
  0.044  -0.006   0.003   0.004   0.001


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


    CHARGE:  cpu time      0.1547: real time      0.1550
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1261: real time      0.1262
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.31595     2.84211     8.26521     1.51760     7.77678     2.13129
  Hartree     7.79367     8.56241     9.37065     0.22167     1.13585     0.31130
  E(xc)      -5.71882    -5.64920    -5.57600     0.02063     0.10572     0.02897
  Local     -14.69561   -18.92370   -23.36907    -1.23599    -6.33352    -1.73577
  n-local    -4.84471    -5.04919    -5.26424    -0.06060    -0.31053    -0.08510
  augment     0.24356     0.23221     0.22019    -0.00337    -0.01725    -0.00473
  Kinetic    19.45030    17.24290    14.92207    -0.65398    -3.35148    -0.91847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07781    -0.73273    -1.42144    -0.19404    -0.99444    -0.27251
  in kB      -0.12466    -1.17396    -2.27740    -0.31089    -1.59327    -0.43661
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.121      -1.122      -2.248      -0.297      -1.632      -0.447

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.291E+01 0.106E+02 0.149E+02   -.312E+01 -.114E+02 -.160E+02   0.610E+00 0.223E+01 0.313E+01   0.188E-05 0.748E-05 0.123E-04
   -.291E+01 -.106E+02 -.149E+02   0.312E+01 0.114E+02 0.160E+02   -.610E+00 -.223E+01 -.313E+01   -.132E-05 -.551E-05 -.928E-05
 -----------------------------------------------------------------------------------------------
   -.580E-06 -.223E-05 -.336E-05   0.000E+00 0.000E+00 0.000E+00   -.593E-07 -.204E-06 -.361E-06   0.562E-06 0.197E-05 0.302E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93328      4.75655      4.65809         0.398965      1.455321      2.044128
      5.06672      5.24345      5.34191        -0.398965     -1.455322     -2.044128
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170406 eV

  energy  without entropy=       -6.63170406  energy(sigma->0) =       -6.63170406
 d Force = 0.1767561E-05[-0.380E-03, 0.383E-03]  d Energy = 0.1971224E-05-0.204E-06
 d Force = 0.7452810E-05[ 0.299E-02,-0.298E-02]  d Ewald  = 0.7443783E-05 0.903E-08
 


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


    POTLOK:  cpu time      0.1596: real time      0.1596


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631704  see above
  kinetic energy EKIN   =         0.026366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.96 K)
  nose potential ES     =        -0.002081
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0791: real time      0.0791
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0099: real time      0.0100
     LOOP+:  cpu time      2.6849: real time      2.6895


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0785
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1294: real time      0.1297
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4473: real time      0.4478

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6045722E-06  (-0.1448836E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.29190E-04    rms(broyden)= 0.29131E-04
  rms(prec ) = 0.50546E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137020
  -Hartree energ DENC   =       -25.72694659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767720
  PAW double counting   =        17.68319484      -17.72310585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71757901
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170277 eV

  energy without entropy =       -6.63170277  energy(sigma->0) =       -6.63170277


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1668: real time      0.1669

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6682104E-06  (-0.4131233E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137020
  -Hartree energ DENC   =       -25.72673834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764595
  PAW double counting   =        17.68287575      -17.72278573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775770
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170344 eV

  energy without entropy =       -6.63170344  energy(sigma->0) =       -6.63170344


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4150     alpha+bet : -0.0552

 val. band max:       -9.8588788478   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1873723253   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6715065224
 Fermi energy:        -9.7837659390

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1874      0.00000
      3       0.0110      0.00000
      4       0.9056      0.00000
      5       0.9147      0.00000
      6       1.3162      0.00000
      7       1.3462      0.00000
      8       1.3830      0.00000
      9       1.7893      0.00000
     10       2.2272      0.00000
     11       2.2441      0.00000
     12       2.6605      0.00000
     13       2.6892      0.00000
     14       2.7193      0.00000
     15       2.7953      0.00000
     16       2.8363      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.005  -0.001
 -4.032  -6.861  -0.007  -0.010  -0.002
 -0.004  -0.007  -0.338   0.006   0.001
 -0.005  -0.010   0.006  -0.334   0.002
 -0.001  -0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.165   0.223   0.045
 -0.390   0.057  -0.024  -0.033  -0.007
  0.165  -0.024   0.010   0.014   0.003
  0.223  -0.033   0.014   0.019   0.004
  0.045  -0.007   0.003   0.004   0.001


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


    CHARGE:  cpu time      0.1509: real time      0.1527
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1231: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.29461     3.12667     7.95931     1.59496     7.86108     2.15430
  Hartree     7.79685     8.60482     9.32507     0.23297     1.14816     0.31466
  E(xc)      -5.71852    -5.64535    -5.58012     0.02168     0.10686     0.02928
  Local     -14.71310   -19.15696   -23.11833    -1.29900    -6.40217    -1.75452
  n-local    -4.84556    -5.06047    -5.25211    -0.06369    -0.31389    -0.08602
  augment     0.24351     0.23158     0.22086    -0.00354    -0.01744    -0.00478
  Kinetic    19.44117    17.12113    15.05297    -0.68734    -3.38780    -0.92838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08051    -0.76884    -1.38260    -0.20395    -1.00520    -0.27546
  in kB      -0.12900    -1.23182    -2.21517    -0.32676    -1.61051    -0.44133
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.125      -1.182      -2.185      -0.313      -1.650      -0.452

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.298E+01 0.109E+02 0.147E+02   -.320E+01 -.117E+02 -.158E+02   0.625E+00 0.228E+01 0.308E+01   -.180E-05 0.148E-06 -.824E-05
   -.298E+01 -.109E+02 -.147E+02   0.320E+01 0.117E+02 0.158E+02   -.625E+00 -.228E+01 -.308E+01   0.166E-05 -.137E-06 0.844E-05
 -----------------------------------------------------------------------------------------------
   0.102E-06 0.166E-06 -.339E-06   0.000E+00 0.000E+00 0.000E+00   0.517E-08 0.120E-06 -.686E-07   -.134E-06 0.111E-07 0.203E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93160      4.75041      4.66287         0.408993      1.492018      2.015515
      5.06840      5.24959      5.33713        -0.408993     -1.492017     -2.015515
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170344 eV

  energy  without entropy=       -6.63170344  energy(sigma->0) =       -6.63170344
 d Force = 0.1637641E-05[-0.377E-03, 0.381E-03]  d Energy =-0.6203647E-06 0.226E-05
 d Force = 0.6803721E-05[ 0.297E-02,-0.296E-02]  d Ewald  = 0.6804429E-05-0.708E-09
 


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


    POTLOK:  cpu time      0.1584: real time      0.1587


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631703  see above
  kinetic energy EKIN   =         0.026161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.58 K)
  nose potential ES     =        -0.001877
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3824: real time      1.3866


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1337: real time      0.1337
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4502: real time      0.4503

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3568921E-05  (-0.1186972E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.23128E-04    rms(broyden)= 0.23041E-04
  rms(prec ) = 0.76236E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136408
  -Hartree energ DENC   =       -25.72663476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762862
  PAW double counting   =        17.68382336      -17.72373243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783449
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169920 eV

  energy without entropy =       -6.63169920  energy(sigma->0) =       -6.63169920


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1334: real time      0.1336
    MIXING:  cpu time      0.1240: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4241: real time      0.4245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1402367E-05  (-0.1626866E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.18185E-04    rms(broyden)= 0.18179E-04
  rms(prec ) = 0.65825E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8006
  2.8006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136408
  -Hartree energ DENC   =       -25.72671290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764054
  PAW double counting   =        17.68398697      -17.72389648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776923
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170060 eV

  energy without entropy =       -6.63170060  energy(sigma->0) =       -6.63170060


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0577
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1322: real time      0.1322
    MIXING:  cpu time      0.1254: real time      0.1254
    --------------------------------------------
      LOOP:  cpu time      0.4325: real time      0.4327

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5103472E-05  (-0.5504251E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.14436E-04    rms(broyden)= 0.14435E-04
  rms(prec ) = 0.26967E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9078
  1.1159  2.6998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136408
  -Hartree energ DENC   =       -25.72695551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767924
  PAW double counting   =        17.68440713      -17.72431824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71756883
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170570 eV

  energy without entropy =       -6.63170570  energy(sigma->0) =       -6.63170570


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0600
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1758: real time      0.1777

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5311498E-06  (-0.3725553E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136408
  -Hartree energ DENC   =       -25.72685198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766394
  PAW double counting   =        17.68423614      -17.72414661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71765823
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170624 eV

  energy without entropy =       -6.63170624  energy(sigma->0) =       -6.63170624


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3974     alpha+bet : -0.0552

 val. band max:       -9.8588291159   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1718275391   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6870015768
 Fermi energy:        -9.7836229331

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1718      0.00000
      3       0.0115      0.00000
      4       0.9117      0.00000
      5       0.9200      0.00000
      6       1.3468      0.00000
      7       1.3635      0.00000
      8       1.3971      0.00000
      9       1.8060      0.00000
     10       2.2525      0.00000
     11       2.2597      0.00000
     12       2.6717      0.00000
     13       2.6897      0.00000
     14       2.7296      0.00000
     15       2.8386      0.00000
     16       2.8521      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.005  -0.001
 -4.032  -6.861  -0.008  -0.010  -0.002
 -0.004  -0.008  -0.338   0.006   0.001
 -0.005  -0.010   0.006  -0.335   0.002
 -0.001  -0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.169   0.219   0.046
 -0.390   0.057  -0.025  -0.032  -0.007
  0.169  -0.025   0.011   0.014   0.003
  0.219  -0.032   0.014   0.018   0.004
  0.046  -0.007   0.003   0.004   0.001


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


    CHARGE:  cpu time      0.1566: real time      0.1569
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1158: real time      0.1159
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1256: real time      0.1256
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.27316     3.41295     7.65157     1.67278     7.93408     2.17422
  Hartree     7.80004     8.64747     9.27919     0.24434     1.15882     0.31757
  E(xc)      -5.71825    -5.64150    -5.58429     0.02274     0.10785     0.02955
  Local     -14.73068   -19.39161   -22.86605    -1.36238    -6.46162    -1.77074
  n-local    -4.84641    -5.07182    -5.23990    -0.06680    -0.31681    -0.08681
  augment     0.24346     0.23094     0.22154    -0.00371    -0.01760    -0.00483
  Kinetic    19.43195    16.99859    15.18464    -0.72086    -3.41927    -0.93696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08330    -0.80523    -1.34355    -0.21388    -1.01455    -0.27800
  in kB      -0.13346    -1.29011    -2.15261    -0.34268    -1.62549    -0.44541
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.130      -1.242      -2.121      -0.329      -1.665      -0.456

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.305E+01 0.111E+02 0.145E+02   -.328E+01 -.120E+02 -.155E+02   0.640E+00 0.234E+01 0.304E+01   0.503E-05 0.193E-04 0.145E-04
   -.305E+01 -.111E+02 -.145E+02   0.328E+01 0.120E+02 0.155E+02   -.640E+00 -.234E+01 -.304E+01   -.471E-05 -.180E-04 -.128E-04
 -----------------------------------------------------------------------------------------------
   -.591E-06 -.200E-05 -.239E-05   0.000E+00 0.000E+00 0.000E+00   -.480E-07 -.181E-06 -.177E-06   0.321E-06 0.134E-05 0.178E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92996      4.74439      4.66776         0.418851      1.528058      1.986292
      5.07004      5.25561      5.33224        -0.418851     -1.528058     -1.986293
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170624 eV

  energy  without entropy=       -6.63170624  energy(sigma->0) =       -6.63170624
 d Force = 0.1232230E-05[-0.375E-03, 0.377E-03]  d Energy = 0.2799857E-05-0.157E-05
 d Force = 0.6128933E-05[ 0.295E-02,-0.293E-02]  d Ewald  = 0.6129517E-05-0.583E-09
 


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


    POTLOK:  cpu time      0.1615: real time      0.1615


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.025951
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.15 K)
  nose potential ES     =        -0.001668
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0796: real time      0.0796
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      2.2656: real time      2.2698


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0767
    SETDIJ:  cpu time      0.0666: real time      0.0668
     EDDAV:  cpu time      0.0444: real time      0.0444
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1357: real time      0.1360
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4466: real time      0.4471

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1051093E-04  (-0.1589842E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.23027E-04    rms(broyden)= 0.22978E-04
  rms(prec ) = 0.78244E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135864
  -Hartree energ DENC   =       -25.72676824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767398
  PAW double counting   =        17.68535303      -17.72526298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773605
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169519 eV

  energy without entropy =       -6.63169519  energy(sigma->0) =       -6.63169519


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1263: real time      0.1263
    MIXING:  cpu time      0.1267: real time      0.1267
    --------------------------------------------
      LOOP:  cpu time      0.4264: real time      0.4265

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2596820E-05  (-0.2030813E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.18517E-04    rms(broyden)= 0.18514E-04
  rms(prec ) = 0.66384E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4448
  2.4448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135864
  -Hartree energ DENC   =       -25.72676199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766914
  PAW double counting   =        17.68536285      -17.72527292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773993
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169779 eV

  energy without entropy =       -6.63169779  energy(sigma->0) =       -6.63169779


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0587
    SETDIJ:  cpu time      0.0674: real time      0.0674
     EDDAV:  cpu time      0.0500: real time      0.0519
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1367: real time      0.1370
    MIXING:  cpu time      0.1238: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4366: real time      0.4388

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8372982E-05  (-0.1226749E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.64125E-05    rms(broyden)= 0.64122E-05
  rms(prec ) = 0.19783E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7372
  0.9849  4.4896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135864
  -Hartree energ DENC   =       -25.72666515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764073
  PAW double counting   =        17.68529609      -17.72520622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781669
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170616 eV

  energy without entropy =       -6.63170616  energy(sigma->0) =       -6.63170616


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0577
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1682: real time      0.1683

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7284369E-06  (-0.3872636E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135864
  -Hartree energ DENC   =       -25.72668721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764264
  PAW double counting   =        17.68531691      -17.72522710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779720
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170689 eV

  energy without entropy =       -6.63170689  energy(sigma->0) =       -6.63170689


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4038     alpha+bet : -0.0552

 val. band max:       -9.8588986017   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1763048873   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6825937144
 Fermi energy:        -9.7836732960

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1763      0.00000
      3       0.0116      0.00000
      4       0.9108      0.00000
      5       0.9206      0.00000
      6       1.3467      0.00000
      7       1.3531      0.00000
      8       1.3877      0.00000
      9       1.7866      0.00000
     10       2.2393      0.00000
     11       2.2568      0.00000
     12       2.6622      0.00000
     13       2.6880      0.00000
     14       2.7320      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  -0.004  -0.005  -0.001
 -4.032  -6.861  -0.008  -0.010  -0.002
 -0.004  -0.008  -0.338   0.006   0.001
 -0.005  -0.010   0.006  -0.335   0.002
 -0.001  -0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.173   0.216   0.047
 -0.390   0.057  -0.025  -0.032  -0.007
  0.173  -0.025   0.011   0.014   0.003
  0.216  -0.032   0.014   0.018   0.004
  0.047  -0.007   0.003   0.004   0.001


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


    CHARGE:  cpu time      0.1505: real time      0.1506
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1143: real time      0.1143
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1327: real time      0.1327
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.25161     3.70051     7.34246     1.75094     7.99581     2.19104
  Hartree     7.80328     8.69036     9.23314     0.25575     1.16784     0.32003
  E(xc)      -5.71794    -5.63761    -5.58844     0.02380     0.10869     0.02978
  Local     -14.74836   -19.62735   -22.61269    -1.42604    -6.51191    -1.78444
  n-local    -4.84728    -5.08323    -5.22765    -0.06992    -0.31927    -0.08749
  augment     0.24341     0.23029     0.22225    -0.00389    -0.01774    -0.00486
  Kinetic    19.42279    16.87557    15.31700    -0.75455    -3.44587    -0.94421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08597    -0.84171    -1.30420    -0.22389    -1.02246    -0.28015
  in kB      -0.13774    -1.34857    -2.08956    -0.35871    -1.63816    -0.44886
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.134      -1.302      -2.057      -0.346      -1.677      -0.460

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.313E+01 0.114E+02 0.143E+02   -.335E+01 -.122E+02 -.153E+02   0.655E+00 0.239E+01 0.299E+01   -.268E-05 -.927E-05 -.109E-05
   -.313E+01 -.114E+02 -.143E+02   0.335E+01 0.122E+02 0.153E+02   -.655E+00 -.239E+01 -.299E+01   0.274E-05 0.101E-04 0.255E-05
 -----------------------------------------------------------------------------------------------
   -.912E-07 -.122E-05 -.198E-05   0.000E+00 0.000E+00 0.000E+00   0.542E-07 -.674E-07 -.247E-06   0.611E-07 0.849E-06 0.146E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92834      4.73848      4.67274         0.428527      1.563435      1.956555
      5.07166      5.26152      5.32726        -0.428527     -1.563436     -1.956555
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170689 eV

  energy  without entropy=       -6.63170689  energy(sigma->0) =       -6.63170689
 d Force = 0.8512412E-06[-0.372E-03, 0.374E-03]  d Energy = 0.6561632E-06 0.195E-06
 d Force = 0.5433390E-05[ 0.292E-02,-0.291E-02]  d Ewald  = 0.5433850E-05-0.460E-09
 


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


    POTLOK:  cpu time      0.1871: real time      0.1875


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631707  see above
  kinetic energy EKIN   =         0.025741
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.72 K)
  nose potential ES     =        -0.001458
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0768: real time      0.0768
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      2.2838: real time      2.2888


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0800
    SETDIJ:  cpu time      0.0677: real time      0.0677
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1341: real time      0.1342
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4561: real time      0.4563

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4136235E-05  (-0.1455982E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373274 magnetization 

 Broyden mixing:
  rms(total) = 0.14720E-04    rms(broyden)= 0.14612E-04
  rms(prec ) = 0.42805E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135392
  -Hartree energ DENC   =       -25.72679835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766459
  PAW double counting   =        17.68662431      -17.72653530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71769763
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170203 eV

  energy without entropy =       -6.63170203  energy(sigma->0) =       -6.63170203


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1353: real time      0.1356
    MIXING:  cpu time      0.1236: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time      0.4257: real time      0.4278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1651979E-05  (-0.5681041E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.14876E-04    rms(broyden)= 0.14869E-04
  rms(prec ) = 0.36465E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3795
  0.3795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135392
  -Hartree energ DENC   =       -25.72686400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767293
  PAW double counting   =        17.68666968      -17.72658071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764193
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170368 eV

  energy without entropy =       -6.63170368  energy(sigma->0) =       -6.63170368


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1331: real time      0.1331
    MIXING:  cpu time      0.1231: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4293: real time      0.4295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1347388E-05  (-0.5826735E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.10537E-04    rms(broyden)= 0.10536E-04
  rms(prec ) = 0.28314E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5865
  0.9045  4.2686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135392
  -Hartree energ DENC   =       -25.72680350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766241
  PAW double counting   =        17.68653218      -17.72644278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71769369
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170503 eV

  energy without entropy =       -6.63170503  energy(sigma->0) =       -6.63170503


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0579
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1292: real time      0.1294
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4280: real time      0.4283

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3320141E-05  (-0.8199017E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.94602E-05    rms(broyden)= 0.94601E-05
  rms(prec ) = 0.12297E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8817
  4.2148  0.7151  0.7151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135392
  -Hartree energ DENC   =       -25.72662776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763212
  PAW double counting   =        17.68618294      -17.72609229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784371
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170835 eV

  energy without entropy =       -6.63170835  energy(sigma->0) =       -6.63170835


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1730: real time      0.1731

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4207008E-07  (-0.4860468E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135392
  -Hartree energ DENC   =       -25.72667555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763925
  PAW double counting   =        17.68627560      -17.72618528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780275
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170839 eV

  energy without entropy =       -6.63170839  energy(sigma->0) =       -6.63170839


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3976     alpha+bet : -0.0552

 val. band max:       -9.8589013771   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714908412   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6874105359
 Fermi energy:        -9.7836449295

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1715      0.00000
      3       0.0119      0.00000
      4       0.9112      0.00000
      5       0.9181      0.00000
      6       1.3492      0.00000
      7       1.3632      0.00000
      8       1.3955      0.00000
      9       1.8059      0.00000
     10       2.2454      0.00000
     11       2.2648      0.00000
     12       2.6699      0.00000
     13       2.6914      0.00000
     14       2.7249      0.00000
     15       2.8434      0.00000
     16       2.8605      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.005  -0.001
 -4.032  -6.861  -0.008  -0.010  -0.002
 -0.004  -0.008  -0.337   0.006   0.001
 -0.005  -0.010   0.006  -0.335   0.002
 -0.001  -0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.176   0.213   0.048
 -0.390   0.057  -0.026  -0.031  -0.007
  0.176  -0.026   0.012   0.014   0.003
  0.213  -0.031   0.014   0.017   0.004
  0.048  -0.007   0.003   0.004   0.001


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


    CHARGE:  cpu time      0.1525: real time      0.1525
    FORLOC:  cpu time      0.0115: real time      0.0115
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1129: real time      0.1130
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.23000     3.98893     7.03243     1.82933     8.04632     2.20478
  Hartree     7.80650     8.73334     9.18693     0.26720     1.17522     0.32204
  E(xc)      -5.71764    -5.63370    -5.59262     0.02487     0.10938     0.02997
  Local     -14.76607   -19.86376   -22.35856    -1.48987    -6.55305    -1.79563
  n-local    -4.84814    -5.09466    -5.21536    -0.07305    -0.32129    -0.08804
  augment     0.24336     0.22963     0.22295    -0.00406    -0.01785    -0.00489
  Kinetic    19.41354    16.75215    15.44967    -0.78833    -3.46765    -0.95013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08872    -0.87834    -1.26480    -0.23391    -1.02892    -0.28191
  in kB      -0.14214    -1.40726    -2.02644    -0.37477    -1.64852    -0.45167
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.139      -1.363      -1.992      -0.363      -1.688      -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
 -----------------------------------------------------------------------------------------------
   0.319E+01 0.117E+02 0.141E+02   -.343E+01 -.125E+02 -.151E+02   0.670E+00 0.244E+01 0.295E+01   -.336E-05 -.123E-04 -.153E-04
   -.319E+01 -.117E+02 -.141E+02   0.343E+01 0.125E+02 0.151E+02   -.670E+00 -.244E+01 -.295E+01   0.358E-05 0.133E-04 0.151E-04
 -----------------------------------------------------------------------------------------------
   -.279E-06 -.108E-05 -.357E-07   0.000E+00 0.000E+00 0.000E+00   -.556E-07 -.225E-06 0.140E-06   0.217E-06 0.108E-05 -.154E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92676      4.73268      4.67782         0.438006      1.598107      1.926211
      5.07324      5.26732      5.32218        -0.438006     -1.598107     -1.926211
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170839 eV

  energy  without entropy=       -6.63170839  energy(sigma->0) =       -6.63170839
 d Force = 0.5887044E-06[-0.369E-03, 0.371E-03]  d Energy = 0.1496906E-05-0.908E-06
 d Force = 0.4721964E-05[ 0.290E-02,-0.289E-02]  d Ewald  = 0.4722292E-05-0.328E-09
 


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


    POTLOK:  cpu time      0.1571: real time      0.1573


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.025535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.32 K)
  nose potential ES     =        -0.001249
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0789: real time      0.0789
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      2.6832: real time      2.6877


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0803
    SETDIJ:  cpu time      0.0666: real time      0.0684
     EDDAV:  cpu time      0.0586: real time      0.0586
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1362: real time      0.1362
    MIXING:  cpu time      0.1216: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4632: real time      0.4652

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1610352E-05  (-0.1236883E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.21862E-04    rms(broyden)= 0.21795E-04
  rms(prec ) = 0.36354E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134991
  -Hartree energ DENC   =       -25.72676952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764978
  PAW double counting   =        17.68736651      -17.72727680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771305
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170674 eV

  energy without entropy =       -6.63170674  energy(sigma->0) =       -6.63170674


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0432: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1661: real time      0.1662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5415853E-06  (-0.8000620E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134991
  -Hartree energ DENC   =       -25.72659905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762467
  PAW double counting   =        17.68710253      -17.72701204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785972
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170728 eV

  energy without entropy =       -6.63170728  energy(sigma->0) =       -6.63170728


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3952     alpha+bet : -0.0552

 val. band max:       -9.8589298618   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1690784028   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6898514589
 Fermi energy:        -9.7835665886

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1691      0.00000
      3       0.0114      0.00000
      4       0.9106      0.00000
      5       0.9256      0.00000
      6       1.3348      0.00000
      7       1.3865      0.00000
      8       1.3931      0.00000
      9       1.8019      0.00000
     10       2.2523      0.00000
     11       2.2600      0.00000
     12       2.6729      0.00000
     13       2.6850      0.00000
     14       2.7359      0.00000
     15       2.8361      0.00000
     16       2.8785      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.005  -0.001
 -4.032  -6.861  -0.008  -0.009  -0.002
 -0.004  -0.008  -0.337   0.006   0.001
 -0.005  -0.009   0.006  -0.335   0.002
 -0.001  -0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.180   0.209   0.049
 -0.390   0.057  -0.026  -0.031  -0.007
  0.180  -0.026   0.012   0.014   0.003
  0.209  -0.031   0.014   0.016   0.004
  0.049  -0.007   0.003   0.004   0.001


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


    CHARGE:  cpu time      0.1619: real time      0.1621
    FORLOC:  cpu time      0.0112: real time      0.0112
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1233: real time      0.1233
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1338: real time      0.1338
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.20837     4.27781     6.72191     1.90782     8.08568     2.21545
  Hartree     7.80972     8.77639     9.14067     0.27867     1.18097     0.32360
  E(xc)      -5.71734    -5.62979    -5.59680     0.02593     0.10991     0.03011
  Local     -14.78381   -20.10055   -22.10404    -1.55380    -6.58511    -1.80433
  n-local    -4.84901    -5.10612    -5.20304    -0.07618    -0.32286    -0.08846
  augment     0.24331     0.22899     0.22366    -0.00423    -0.01794    -0.00491
  Kinetic    19.40430    16.62856    15.58253    -0.82214    -3.48462    -0.95474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09145    -0.91498    -1.22536    -0.24394    -1.03396    -0.28328
  in kB      -0.14652    -1.46597    -1.96325    -0.39083    -1.65660    -0.45386
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.143      -1.423      -1.928      -0.379      -1.696      -0.465

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

  length of vectors
    10.000000000 10.000000000 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 0.119E+02 0.138E+02   -.350E+01 -.128E+02 -.148E+02   0.684E+00 0.250E+01 0.290E+01   -.583E-05 -.222E-04 -.402E-04
   -.326E+01 -.119E+02 -.138E+02   0.350E+01 0.128E+02 0.148E+02   -.684E+00 -.250E+01 -.290E+01   0.569E-05 0.238E-04 0.408E-04
 -----------------------------------------------------------------------------------------------
   0.185E-05 -.969E-06 -.197E-05   0.000E+00 0.000E+00 0.000E+00   0.533E-06 -.466E-07 -.240E-06   -.149E-06 0.162E-05 0.640E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92520      4.72700      4.68298         0.447290      1.632075      1.895319
      5.07480      5.27300      5.31702        -0.447287     -1.632075     -1.895321
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170728 eV

  energy  without entropy=       -6.63170728  energy(sigma->0) =       -6.63170728
 d Force = 0.2937195E-06[-0.367E-03, 0.367E-03]  d Energy =-0.1110836E-05 0.140E-05
 d Force = 0.3999086E-05[ 0.287E-02,-0.287E-02]  d Ewald  = 0.4009046E-05-0.996E-08
 


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


    POTLOK:  cpu time      0.1562: real time      0.1562


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631707  see above
  kinetic energy EKIN   =         0.025335
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.00 K)
  nose potential ES     =        -0.001045
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0860: real time      0.0860
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.4357: real time      1.4395


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0773
    SETDIJ:  cpu time      0.0658: real time      0.0661
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1346: real time      0.1347
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4512: real time      0.4516

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3180373E-05  (-0.1420867E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373280 magnetization 

 Broyden mixing:
  rms(total) = 0.46855E-04    rms(broyden)= 0.46813E-04
  rms(prec ) = 0.77485E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134664
  -Hartree energ DENC   =       -25.72640348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07759329
  PAW double counting   =        17.68755260      -17.72746095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71801808
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170356 eV

  energy without entropy =       -6.63170356  energy(sigma->0) =       -6.63170356


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1340: real time      0.1358
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4229: real time      0.4248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1101880E-05  (-0.5361775E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.13894E-04    rms(broyden)= 0.13883E-04
  rms(prec ) = 0.42761E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1415
  1.1415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134664
  -Hartree energ DENC   =       -25.72673659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764391
  PAW double counting   =        17.68809332      -17.72800326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773510
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170466 eV

  energy without entropy =       -6.63170466  energy(sigma->0) =       -6.63170466


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0657: real time      0.0660
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1277: real time      0.1278
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      0.4245: real time      0.4250

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1009727E-05  (-0.7280008E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.98891E-05    rms(broyden)= 0.98880E-05
  rms(prec ) = 0.34815E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0196
  1.0594  2.9798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134664
  -Hartree energ DENC   =       -25.72677451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765016
  PAW double counting   =        17.68813243      -17.72804256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770425
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170567 eV

  energy without entropy =       -6.63170567  energy(sigma->0) =       -6.63170567


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0597
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1292: real time      0.1292
    MIXING:  cpu time      0.1229: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4286: real time      0.4287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2702083E-05  (-0.1302881E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.62562E-05    rms(broyden)= 0.62559E-05
  rms(prec ) = 0.11880E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0299
  3.6479  1.0173  1.4246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134664
  -Hartree energ DENC   =       -25.72682813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766171
  PAW double counting   =        17.68822830      -17.72813859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766473
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170837 eV

  energy without entropy =       -6.63170837  energy(sigma->0) =       -6.63170837


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




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0501: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1728: real time      0.1732

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2059130E-06  (-0.3174527E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134664
  -Hartree energ DENC   =       -25.72677993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765474
  PAW double counting   =        17.68818988      -17.72810002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770632
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170858 eV

  energy without entropy =       -6.63170858  energy(sigma->0) =       -6.63170858


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4027     alpha+bet : -0.0552

 val. band max:       -9.8588531583   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1761392339   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6827139243
 Fermi energy:        -9.7836500259

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1761      0.00000
      3       0.0111      0.00000
      4       0.9108      0.00000
      5       0.9196      0.00000
      6       1.3405      0.00000
      7       1.3559      0.00000
      8       1.3917      0.00000
      9       1.7957      0.00000
     10       2.2461      0.00000
     11       2.2569      0.00000
     12       2.6650      0.00000
     13       2.6899      0.00000
     14       2.7295      0.00000
     15       2.8248      0.00000
     16       2.8515      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.005  -0.001
 -4.032  -6.861  -0.008  -0.009  -0.002
 -0.004  -0.008  -0.337   0.006   0.002
 -0.005  -0.009   0.006  -0.335   0.002
 -0.001  -0.002   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.184   0.206   0.050
 -0.390   0.057  -0.027  -0.030  -0.007
  0.184  -0.027   0.013   0.014   0.003
  0.206  -0.030   0.014   0.016   0.004
  0.050  -0.007   0.003   0.004   0.001


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


    CHARGE:  cpu time      0.1545: real time      0.1545
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0197
    STRESS:  cpu time      0.1124: real time      0.1125
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1232: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.18673     4.56678     6.41130     1.98634     8.11397     2.22309
  Hartree     7.81293     8.81945     9.09435     0.29014     1.18510     0.32471
  E(xc)      -5.71707    -5.62592    -5.60102     0.02700     0.11030     0.03022
  Local     -14.80153   -20.33741   -21.84939    -1.61774    -6.60813    -1.81055
  n-local    -4.84986    -5.11756    -5.19071    -0.07932    -0.32399    -0.08877
  augment     0.24325     0.22835     0.22435    -0.00441    -0.01800    -0.00493
  Kinetic    19.39498    16.50482    15.71545    -0.85599    -3.49679    -0.95802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09429    -0.95176    -1.18593    -0.25399    -1.03754    -0.28425
  in kB      -0.15107    -1.52489    -1.90007    -0.40693    -1.66233    -0.45541
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.148      -1.484      -1.863      -0.396      -1.701      -0.466

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.333E+01 0.121E+02 0.136E+02   -.357E+01 -.130E+02 -.146E+02   0.698E+00 0.255E+01 0.285E+01   0.103E-05 0.554E-05 0.439E-05
   -.333E+01 -.121E+02 -.136E+02   0.357E+01 0.130E+02 0.146E+02   -.698E+00 -.255E+01 -.285E+01   -.113E-05 -.568E-05 -.413E-05
 -----------------------------------------------------------------------------------------------
   0.103E-06 0.125E-06 -.371E-06   0.000E+00 0.000E+00 0.000E+00   0.432E-07 0.800E-07 -.976E-07   -.945E-07 -.135E-06 0.260E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92368      4.72143      4.68823         0.456380      1.665329      1.863862
      5.07632      5.27857      5.31177        -0.456380     -1.665329     -1.863862
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170858 eV

  energy  without entropy=       -6.63170858  energy(sigma->0) =       -6.63170858
 d Force = 0.6235700E-09[-0.364E-03, 0.364E-03]  d Energy = 0.1297644E-05-0.130E-05
 d Force = 0.3269120E-05[ 0.285E-02,-0.284E-02]  d Ewald  = 0.3269199E-05-0.787E-10
 


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


    POTLOK:  cpu time      0.1575: real time      0.1576


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631709  see above
  kinetic energy EKIN   =         0.025144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.78 K)
  nose potential ES     =        -0.000850
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0798: real time      0.0815
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0105: real time      0.0106
     LOOP+:  cpu time      2.6727: real time      2.6792


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0660: real time      0.0662
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1324: real time      0.1325
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4481: real time      0.4485

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8198004E-05  (-0.2242493E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.34731E-04    rms(broyden)= 0.34698E-04
  rms(prec ) = 0.68666E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134410
  -Hartree energ DENC   =       -25.72698934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07770234
  PAW double counting   =        17.68926210      -17.72917331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71753251
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170017 eV

  energy without entropy =       -6.63170017  energy(sigma->0) =       -6.63170017


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1360: real time      0.1360
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4231: real time      0.4232

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1930117E-05  (-0.3716310E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.13707E-04    rms(broyden)= 0.13703E-04
  rms(prec ) = 0.45712E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1435
  1.1435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134410
  -Hartree energ DENC   =       -25.72674797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766294
  PAW double counting   =        17.68886305      -17.72877324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773743
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170210 eV

  energy without entropy =       -6.63170210  energy(sigma->0) =       -6.63170210


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1331: real time      0.1331
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4315: real time      0.4319

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1952260E-05  (-0.1206349E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.10252E-04    rms(broyden)= 0.10251E-04
  rms(prec ) = 0.35860E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8575
  1.0660  4.6489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134410
  -Hartree energ DENC   =       -25.72671721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765521
  PAW double counting   =        17.68884381      -17.72875391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776248
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170405 eV

  energy without entropy =       -6.63170405  energy(sigma->0) =       -6.63170405


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1229: real time      0.1229
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4190: real time      0.4191

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3867825E-05  (-0.1584494E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.38983E-05    rms(broyden)= 0.38980E-05
  rms(prec ) = 0.98810E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4325
  5.1782  0.9137  1.2055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134410
  -Hartree energ DENC   =       -25.72667981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764147
  PAW double counting   =        17.68878760      -17.72869777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778995
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170792 eV

  energy without entropy =       -6.63170792  energy(sigma->0) =       -6.63170792


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1874321E-06  (-0.1862546E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134410
  -Hartree energ DENC   =       -25.72672342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764794
  PAW double counting   =        17.68880718      -17.72871743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775290
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170811 eV

  energy without entropy =       -6.63170811  energy(sigma->0) =       -6.63170811


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4028     alpha+bet : -0.0552

 val. band max:       -9.8588764515   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1753979415   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6834785100
 Fermi energy:        -9.7835751625

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1754      0.00000
      3       0.0116      0.00000
      4       0.9102      0.00000
      5       0.9187      0.00000
      6       1.3397      0.00000
      7       1.3627      0.00000
      8       1.3877      0.00000
      9       1.7943      0.00000
     10       2.2387      0.00000
     11       2.2575      0.00000
     12       2.6669      0.00000
     13       2.6870      0.00000
     14       2.7254      0.00000
     15       2.8269      0.00000
     16       2.8681      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.005  -0.001
 -4.032  -6.861  -0.008  -0.009  -0.002
 -0.004  -0.008  -0.337   0.006   0.002
 -0.005  -0.009   0.006  -0.336   0.002
 -0.001  -0.002   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.188   0.202   0.051
 -0.390   0.057  -0.028  -0.030  -0.008
  0.188  -0.028   0.013   0.014   0.004
  0.202  -0.030   0.014   0.015   0.004
  0.051  -0.008   0.004   0.004   0.001


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


    CHARGE:  cpu time      0.1471: real time      0.1491
    FORLOC:  cpu time      0.0115: real time      0.0116
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1249: real time      0.1249
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.16512     4.85551     6.10096     2.06477     8.13128     2.22772
  Hartree     7.81616     8.86248     9.04810     0.30159     1.18763     0.32539
  E(xc)      -5.71678    -5.62202    -5.60521     0.02807     0.11053     0.03028
  Local     -14.81926   -20.57409   -21.59501    -1.68162    -6.62223    -1.81432
  n-local    -4.85072    -5.12902    -5.17841    -0.08245    -0.32468    -0.08895
  augment     0.24320     0.22772     0.22504    -0.00458    -0.01803    -0.00495
  Kinetic    19.38575    16.38127    15.84828    -0.88979    -3.50426    -0.96002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09703    -0.98840    -1.14649    -0.26401    -1.03977    -0.28485
  in kB      -0.15546    -1.58359    -1.83689    -0.42299    -1.66589    -0.45638
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.153      -1.544      -1.799      -0.412      -1.705      -0.467

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.339E+01 0.124E+02 0.134E+02   -.364E+01 -.133E+02 -.143E+02   0.711E+00 0.260E+01 0.280E+01   0.330E-06 -.126E-05 0.692E-06
   -.339E+01 -.124E+02 -.134E+02   0.364E+01 0.133E+02 0.143E+02   -.711E+00 -.260E+01 -.280E+01   0.836E-07 0.129E-05 -.936E-06
 -----------------------------------------------------------------------------------------------
   -.430E-06 -.989E-07 0.343E-06   0.000E+00 0.000E+00 0.000E+00   -.157E-06 -.380E-07 0.874E-07   0.413E-06 0.364E-07 -.244E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92219      4.71598      4.69356         0.465302      1.697921      1.831927
      5.07781      5.28402      5.30644        -0.465302     -1.697921     -1.831926
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170811 eV

  energy  without entropy=       -6.63170811  energy(sigma->0) =       -6.63170811
 d Force =-0.3372541E-06[-0.362E-03, 0.361E-03]  d Energy =-0.4662825E-06 0.129E-06
 d Force = 0.2536071E-05[ 0.283E-02,-0.282E-02]  d Ewald  = 0.2536027E-05 0.433E-10
 


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


    POTLOK:  cpu time      0.1582: real time      0.1583


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.024966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.71 K)
  nose potential ES     =        -0.000666
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0773: real time      0.0774
    FEWALD:  cpu time      0.0014: real time      0.0015
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      2.6556: real time      2.6603


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0789
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0501: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1327: real time      0.1328
    MIXING:  cpu time      0.1221: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4503: real time      0.4507

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2572567E-05  (-0.1336036E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.79994E-05    rms(broyden)= 0.78141E-05
  rms(prec ) = 0.23121E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134230
  -Hartree energ DENC   =       -25.72680683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766100
  PAW double counting   =        17.68905852      -17.72896880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767797
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170535 eV

  energy without entropy =       -6.63170535  energy(sigma->0) =       -6.63170535


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6236154E-06  (-0.1514643E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134230
  -Hartree energ DENC   =       -25.72682148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766252
  PAW double counting   =        17.68914570      -17.72905603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766542
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170597 eV

  energy without entropy =       -6.63170597  energy(sigma->0) =       -6.63170597


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4024     alpha+bet : -0.0552

 val. band max:       -9.8588327083   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1747104230   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6841222853
 Fermi energy:        -9.7834735553

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1747      0.00000
      3       0.0108      0.00000
      4       0.9085      0.00000
      5       0.9276      0.00000
      6       1.3171      0.00000
      7       1.3819      0.00000
      8       1.3892      0.00000
      9       1.7871      0.00000
     10       2.2426      0.00000
     11       2.2549      0.00000
     12       2.6652      0.00000
     13       2.6829      0.00000
     14       2.7393      0.00000
     15       2.8122      0.00000
     16       2.8779      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.004  -0.001
 -4.032  -6.861  -0.009  -0.009  -0.002
 -0.004  -0.009  -0.336   0.006   0.002
 -0.004  -0.009   0.006  -0.336   0.002
 -0.001  -0.002   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.191   0.199   0.052
 -0.390   0.057  -0.028  -0.029  -0.008
  0.191  -0.028   0.014   0.014   0.004
  0.199  -0.029   0.014   0.015   0.004
  0.052  -0.008   0.004   0.004   0.001


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


    CHARGE:  cpu time      0.1530: real time      0.1531
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1213: real time      0.1216
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.14356     5.14367     5.79123     2.14304     8.13770     2.22936
  Hartree     7.81936     8.90541     9.00194     0.31302     1.18857     0.32563
  E(xc)      -5.71650    -5.61814    -5.60940     0.02913     0.11062     0.03030
  Local     -14.83692   -20.81028   -21.34111    -1.74535    -6.62746    -1.81566
  n-local    -4.85158    -5.14044    -5.16612    -0.08557    -0.32493    -0.08902
  augment     0.24315     0.22709     0.22571    -0.00476    -0.01804    -0.00495
  Kinetic    19.37650    16.25795    15.98078    -0.92350    -3.50703    -0.96072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09981    -1.02499    -1.10723    -0.27400    -1.04058    -0.28506
  in kB      -0.15991    -1.64222    -1.77398    -0.43900    -1.66720    -0.45672
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.157      -1.604      -1.735      -0.429      -1.706      -0.467

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.346E+01 0.126E+02 0.131E+02   -.371E+01 -.135E+02 -.141E+02   0.725E+00 0.265E+01 0.275E+01   0.293E-05 0.138E-04 0.845E-05
   -.346E+01 -.126E+02 -.131E+02   0.371E+01 0.135E+02 0.141E+02   -.725E+00 -.265E+01 -.275E+01   -.632E-05 -.119E-04 -.644E-05
 -----------------------------------------------------------------------------------------------
   0.105E-05 -.493E-06 -.423E-05   0.000E+00 0.000E+00 0.000E+00   0.299E-06 0.403E-06 -.103E-05   -.339E-05 0.191E-05 0.200E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92073      4.71064      4.69898         0.474033      1.729812      1.799474
      5.07927      5.28936      5.30102        -0.474035     -1.729810     -1.799477
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002     -0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170597 eV

  energy  without entropy=       -6.63170597  energy(sigma->0) =       -6.63170597
 d Force =-0.5978358E-06[-0.360E-03, 0.358E-03]  d Energy =-0.2136384E-05 0.154E-05
 d Force = 0.1803397E-05[ 0.281E-02,-0.281E-02]  d Ewald  = 0.1803236E-05 0.162E-09
 


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


    POTLOK:  cpu time      0.1565: real time      0.1566


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.024802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.82 K)
  nose potential ES     =        -0.000497
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0781: real time      0.0799
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3812: real time      1.3851


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0585: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1341: real time      0.1341
    MIXING:  cpu time      0.1207: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4573: real time      0.4576

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2957862E-05  (-0.1247798E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373275 magnetization 

 Broyden mixing:
  rms(total) = 0.23211E-04    rms(broyden)= 0.23140E-04
  rms(prec ) = 0.44976E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134123
  -Hartree energ DENC   =       -25.72672048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764523
  PAW double counting   =        17.68916264      -17.72907256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774488
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170239 eV

  energy without entropy =       -6.63170239  energy(sigma->0) =       -6.63170239


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0660: real time      0.0662
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1291: real time      0.1292
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4243: real time      0.4247

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1392163E-05  (-0.3256373E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.11549E-04    rms(broyden)= 0.11538E-04
  rms(prec ) = 0.31071E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  0.8174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134123
  -Hartree energ DENC   =       -25.72686909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766720
  PAW double counting   =        17.68936520      -17.72927578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71761896
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170378 eV

  energy without entropy =       -6.63170378  energy(sigma->0) =       -6.63170378


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0674: real time      0.0676
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1820: real time      0.1823

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7886127E-06  (-0.3669030E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134123
  -Hartree energ DENC   =       -25.72683275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766171
  PAW double counting   =        17.68929830      -17.72920869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71765079
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170457 eV

  energy without entropy =       -6.63170457  energy(sigma->0) =       -6.63170457


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4019     alpha+bet : -0.0552

 val. band max:       -9.8588253940   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1743696842   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6844557097
 Fermi energy:        -9.7835000003

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1744      0.00000
      3       0.0109      0.00000
      4       0.9078      0.00000
      5       0.9283      0.00000
      6       1.3156      0.00000
      7       1.3825      0.00000
      8       1.3917      0.00000
      9       1.7887      0.00000
     10       2.2429      0.00000
     11       2.2541      0.00000
     12       2.6666      0.00000
     13       2.6818      0.00000
     14       2.7398      0.00000
     15       2.8119      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  -0.004  -0.004  -0.001
 -4.032  -6.861  -0.009  -0.009  -0.002
 -0.004  -0.009  -0.336   0.006   0.002
 -0.004  -0.009   0.006  -0.336   0.002
 -0.001  -0.002   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.194   0.195   0.053
 -0.390   0.057  -0.029  -0.029  -0.008
  0.194  -0.029   0.014   0.014   0.004
  0.195  -0.029   0.014   0.014   0.004
  0.053  -0.008   0.004   0.004   0.001


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


    CHARGE:  cpu time      0.1551: real time      0.1551
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1284: real time      0.1287
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.12207     5.43098     5.48244     2.22105     8.13334     2.22804
  Hartree     7.82256     8.94823     8.95592     0.32441     1.18793     0.32544
  E(xc)      -5.71621    -5.61427    -5.61357     0.03019     0.11056     0.03029
  Local     -14.85454   -21.04578   -21.08799    -1.80889    -6.62391    -1.81459
  n-local    -4.85243    -5.15183    -5.15387    -0.08869    -0.32476    -0.08897
  augment     0.24310     0.22648     0.22637    -0.00493    -0.01803    -0.00495
  Kinetic    19.36729    16.13501    16.11291    -0.95712    -3.50516    -0.96015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10256    -1.06144    -1.06805    -0.28397    -1.04002    -0.28489
  in kB      -0.16432    -1.70062    -1.71120    -0.45498    -1.66630    -0.45645
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.162      -1.664      -1.671      -0.445      -1.705      -0.467

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.352E+01 0.128E+02 0.129E+02   -.377E+01 -.138E+02 -.138E+02   0.738E+00 0.269E+01 0.270E+01   0.522E-05 0.164E-04 0.423E-05
   -.352E+01 -.128E+02 -.129E+02   0.377E+01 0.138E+02 0.138E+02   -.738E+00 -.269E+01 -.270E+01   -.650E-05 -.146E-04 -.512E-05
 -----------------------------------------------------------------------------------------------
   0.116E-05 -.184E-05 0.749E-06   0.000E+00 0.000E+00 0.000E+00   0.441E-06 -.533E-06 0.368E-06   -.128E-05 0.180E-05 -.888E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91930      4.70541      4.70448         0.482573      1.761043      1.766577
      5.08070      5.29459      5.29552        -0.482573     -1.761043     -1.766577
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170457 eV

  energy  without entropy=       -6.63170457  energy(sigma->0) =       -6.63170457
 d Force =-0.6363344E-06[-0.357E-03, 0.356E-03]  d Energy =-0.1400702E-05 0.764E-06
 d Force = 0.1074350E-05[ 0.279E-02,-0.279E-02]  d Ewald  = 0.1074070E-05 0.280E-09
 


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


    POTLOK:  cpu time      0.1857: real time      0.1857


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631705  see above
  kinetic energy EKIN   =         0.024657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.13 K)
  nose potential ES     =        -0.000345
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0750: real time      0.0750
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.8680: real time      1.8705


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0777
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0587: real time      0.0587
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1298: real time      0.1298
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4540: real time      0.4558

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2117598E-05  (-0.2123258E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373276 magnetization 

 Broyden mixing:
  rms(total) = 0.36723E-04    rms(broyden)= 0.36690E-04
  rms(prec ) = 0.57925E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134088
  -Hartree energ DENC   =       -25.72649767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761804
  PAW double counting   =        17.68874834      -17.72865692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794076
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170167 eV

  energy without entropy =       -6.63170167  energy(sigma->0) =       -6.63170167


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1345: real time      0.1345
    MIXING:  cpu time      0.1224: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4240: real time      0.4244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1342154E-05  (-0.2807036E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.11650E-04    rms(broyden)= 0.11642E-04
  rms(prec ) = 0.31251E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1522
  1.1522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134088
  -Hartree energ DENC   =       -25.72672443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765080
  PAW double counting   =        17.68909997      -17.72900984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774681
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170301 eV

  energy without entropy =       -6.63170301  energy(sigma->0) =       -6.63170301


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0509: real time      0.0509
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1343: real time      0.1348
    MIXING:  cpu time      0.1238: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4316: real time      0.4321

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1182721E-05  (-0.4470628E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.81162E-05    rms(broyden)= 0.81156E-05
  rms(prec ) = 0.24002E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1042
  1.0433  3.1651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134088
  -Hartree energ DENC   =       -25.72673746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765159
  PAW double counting   =        17.68910707      -17.72901712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773557
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170419 eV

  energy without entropy =       -6.63170419  energy(sigma->0) =       -6.63170419


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0667: real time      0.0669
     EDDAV:  cpu time      0.0508: real time      0.0510
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1305: real time      0.1310
    MIXING:  cpu time      0.1252: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time      0.4296: real time      0.4306

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2543135E-05  (-0.4787100E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.35065E-05    rms(broyden)= 0.35064E-05
  rms(prec ) = 0.51480E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2480
  4.1553  1.0064  1.5823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134088
  -Hartree energ DENC   =       -25.72675236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765142
  PAW double counting   =        17.68911469      -17.72902501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772277
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170673 eV

  energy without entropy =       -6.63170673  energy(sigma->0) =       -6.63170673


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1735: real time      0.1736

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1182413E-06  (-0.6430412E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134088
  -Hartree energ DENC   =       -25.72674186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764986
  PAW double counting   =        17.68909408      -17.72900428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773196
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170685 eV

  energy without entropy =       -6.63170685  energy(sigma->0) =       -6.63170685


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3969     alpha+bet : -0.0552

 val. band max:       -9.8588659777   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1709937066   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6878722710
 Fermi energy:        -9.7836002653

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1710      0.00000
      3       0.0116      0.00000
      4       0.9120      0.00000
      5       0.9193      0.00000
      6       1.3480      0.00000
      7       1.3656      0.00000
      8       1.3960      0.00000
      9       1.8064      0.00000
     10       2.2468      0.00000
     11       2.2658      0.00000
     12       2.6682      0.00000
     13       2.6929      0.00000
     14       2.7268      0.00000
     15       2.8417      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  -0.004  -0.004  -0.001
 -4.032  -6.861  -0.009  -0.009  -0.002
 -0.004  -0.009  -0.336   0.006   0.002
 -0.004  -0.009   0.006  -0.336   0.002
 -0.001  -0.002   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.198   0.191   0.054
 -0.390   0.057  -0.029  -0.028  -0.008
  0.198  -0.029   0.015   0.014   0.004
  0.191  -0.028   0.014   0.014   0.004
  0.054  -0.008   0.004   0.004   0.001


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


    CHARGE:  cpu time      0.1523: real time      0.1540
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1246: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.10068     5.71715     5.17486     2.29875     8.11830     2.22379
  Hartree     7.82576     8.99090     8.91007     0.33576     1.18573     0.32482
  E(xc)      -5.71591    -5.61039    -5.61771     0.03125     0.11036     0.03023
  Local     -14.87209   -21.28039   -20.83587    -1.87217    -6.61166    -1.81112
  n-local    -4.85329    -5.16318    -5.14168    -0.09179    -0.32416    -0.08880
  augment     0.24305     0.22587     0.22703    -0.00511    -0.01800    -0.00494
  Kinetic    19.35815    16.01252    16.24459    -0.99062    -3.49866    -0.95832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10525    -1.09777    -1.02895    -0.29393    -1.03809    -0.28435
  in kB      -0.16863    -1.75883    -1.64856    -0.47093    -1.66321    -0.45557
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.166      -1.724      -1.607      -0.461      -1.701      -0.466

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.358E+01 0.131E+02 0.126E+02   -.384E+01 -.140E+02 -.136E+02   0.751E+00 0.274E+01 0.265E+01   0.145E-06 0.305E-05 0.153E-05
   -.358E+01 -.131E+02 -.126E+02   0.384E+01 0.140E+02 0.136E+02   -.751E+00 -.274E+01 -.265E+01   -.115E-05 -.133E-05 -.223E-05
 -----------------------------------------------------------------------------------------------
   0.866E-06 -.189E-05 0.368E-06   0.000E+00 0.000E+00 0.000E+00   0.354E-06 -.442E-06 0.230E-06   -.101E-05 0.172E-05 -.703E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91791      4.70029      4.71007         0.490918      1.791632      1.733230
      5.08209      5.29971      5.28993        -0.490917     -1.791633     -1.733230
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170685 eV

  energy  without entropy=       -6.63170685  energy(sigma->0) =       -6.63170685
 d Force =-0.3647785E-06[-0.355E-03, 0.354E-03]  d Energy = 0.2280040E-05-0.264E-05
 d Force = 0.3518751E-06[ 0.277E-02,-0.277E-02]  d Ewald  = 0.3514803E-06 0.395E-09
 


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


    POTLOK:  cpu time      0.1591: real time      0.1592


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631707  see above
  kinetic energy EKIN   =         0.024530
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.66 K)
  nose potential ES     =        -0.000213
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0761: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      2.6804: real time      2.6877


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0769
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0435: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1272: real time      0.1272
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4372: real time      0.4374

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1134591E-05  (-0.2646076E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.24022E-04    rms(broyden)= 0.23970E-04
  rms(prec ) = 0.32275E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134124
  -Hartree energ DENC   =       -25.72692132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767922
  PAW double counting   =        17.68902542      -17.72893696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71757962
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170560 eV

  energy without entropy =       -6.63170560  energy(sigma->0) =       -6.63170560


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0666: real time      0.0669
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3146329E-06  (-0.6445525E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134124
  -Hartree energ DENC   =       -25.72679499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765993
  PAW double counting   =        17.68877776      -17.72868850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768778
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170591 eV

  energy without entropy =       -6.63170591  energy(sigma->0) =       -6.63170591


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4025     alpha+bet : -0.0552

 val. band max:       -9.8588438893   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1746746194   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6841692698
 Fermi energy:        -9.7835073904

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1747      0.00000
      3       0.0114      0.00000
      4       0.9098      0.00000
      5       0.9203      0.00000
      6       1.3341      0.00000
      7       1.3716      0.00000
      8       1.3857      0.00000
      9       1.7955      0.00000
     10       2.2317      0.00000
     11       2.2551      0.00000
     12       2.6668      0.00000
     13       2.6862      0.00000
     14       2.7256      0.00000
     15       2.8235      0.00000
     16       2.8741      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004  -0.004  -0.001
 -4.032  -6.861  -0.009  -0.008  -0.002
 -0.004  -0.009  -0.336   0.006   0.002
 -0.004  -0.008   0.006  -0.337   0.002
 -0.001  -0.002   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.201   0.188   0.055
 -0.390   0.057  -0.030  -0.028  -0.008
  0.201  -0.030   0.015   0.014   0.004
  0.188  -0.028   0.014   0.013   0.004
  0.055  -0.008   0.004   0.004   0.001


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


    CHARGE:  cpu time      0.1462: real time      0.1462
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1224: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.07939     6.00195     4.86878     2.37605     8.09266     2.21663
  Hartree     7.82892     9.03332     8.86445     0.34705     1.18199     0.32377
  E(xc)      -5.71563    -5.60656    -5.62185     0.03230     0.11001     0.03013
  Local     -14.88953   -21.51382   -20.58496    -1.93512    -6.59078    -1.80529
  n-local    -4.85413    -5.17447    -5.12953    -0.09487    -0.32314    -0.08851
  augment     0.24299     0.22526     0.22769    -0.00528    -0.01794    -0.00492
  Kinetic    19.34901    15.89063    16.37554    -1.02392    -3.48762    -0.95523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10801    -1.13394    -0.99013    -0.30380    -1.03481    -0.28343
  in kB      -0.17306    -1.81677    -1.58637    -0.48674    -1.65795    -0.45410
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.171      -1.783      -1.544      -0.478      -1.696      -0.464

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.364E+01 0.133E+02 0.124E+02   -.390E+01 -.143E+02 -.133E+02   0.763E+00 0.279E+01 0.260E+01   0.469E-05 0.179E-04 0.150E-04
   -.364E+01 -.133E+02 -.124E+02   0.390E+01 0.143E+02 0.133E+02   -.763E+00 -.279E+01 -.260E+01   -.767E-05 -.167E-04 -.187E-04
 -----------------------------------------------------------------------------------------------
   0.361E-05 -.279E-06 0.331E-05   0.000E+00 0.000E+00 0.000E+00   0.112E-05 -.526E-06 0.984E-06   -.298E-05 0.126E-05 -.362E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91654      4.69529      4.71573         0.499072      1.821564      1.699380
      5.08346      5.30471      5.28427        -0.499070     -1.821563     -1.699380
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170591 eV

  energy  without entropy=       -6.63170591  energy(sigma->0) =       -6.63170591
 d Force =-0.2917136E-07[-0.353E-03, 0.353E-03]  d Energy =-0.9381989E-06 0.909E-06
 d Force =-0.3613679E-06[ 0.276E-02,-0.276E-02]  d Ewald  =-0.3618739E-06 0.506E-09
 


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


    POTLOK:  cpu time      0.1603: real time      0.1603


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.024426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.45 K)
  nose potential ES     =        -0.000102
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0760: real time      0.0760
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3642: real time      1.3660


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0778
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4338: real time      0.4360

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1380385E-05  (-0.1719187E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.10860E-04    rms(broyden)= 0.10700E-04
  rms(prec ) = 0.24897E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134230
  -Hartree energ DENC   =       -25.72669040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764679
  PAW double counting   =        17.68795801      -17.72786798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777937
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170422 eV

  energy without entropy =       -6.63170422  energy(sigma->0) =       -6.63170422


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1729: real time      0.1730

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5561388E-06  (-0.1168871E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134230
  -Hartree energ DENC   =       -25.72670262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764777
  PAW double counting   =        17.68800462      -17.72791463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776865
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170478 eV

  energy without entropy =       -6.63170478  energy(sigma->0) =       -6.63170478


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4052     alpha+bet : -0.0552

 val. band max:       -9.8588843233   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1770099911   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6818743323
 Fermi energy:        -9.7835457837

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1770      0.00000
      3       0.0110      0.00000
      4       0.9085      0.00000
      5       0.9236      0.00000
      6       1.3221      0.00000
      7       1.3735      0.00000
      8       1.3843      0.00000
      9       1.7872      0.00000
     10       2.2304      0.00000
     11       2.2516      0.00000
     12       2.6641      0.00000
     13       2.6844      0.00000
     14       2.7311      0.00000
     15       2.8121      0.00000
     16       2.8744      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.004  -0.001
 -4.032  -6.861  -0.009  -0.008  -0.003
 -0.005  -0.009  -0.336   0.006   0.002
 -0.004  -0.008   0.006  -0.337   0.002
 -0.001  -0.003   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.204   0.184   0.056
 -0.390   0.057  -0.030  -0.027  -0.008
  0.204  -0.030   0.016   0.014   0.004
  0.184  -0.027   0.014   0.013   0.004
  0.056  -0.008   0.004   0.004   0.001


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


    CHARGE:  cpu time      0.1562: real time      0.1562
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1145: real time      0.1148
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1224: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.05824     6.28512     4.56446     2.45289     8.05653     2.20659
  Hartree     7.83209     9.07554     8.81911     0.35827     1.17671     0.32231
  E(xc)      -5.71533    -5.60272    -5.62594     0.03334     0.10952     0.02999
  Local     -14.90688   -21.74596   -20.33552    -1.99770    -6.56137    -1.79712
  n-local    -4.85498    -5.18571    -5.11747    -0.09794    -0.32169    -0.08811
  augment     0.24295     0.22464     0.22836    -0.00544    -0.01787    -0.00490
  Kinetic    19.34000    15.76949    16.50581    -1.05704    -3.47206    -0.95091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11064    -1.16985    -0.95146    -0.31362    -1.03022    -0.28215
  in kB      -0.17727    -1.87430    -1.52440    -0.50247    -1.65060    -0.45206
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.175      -1.842      -1.481      -0.494      -1.688      -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
 -----------------------------------------------------------------------------------------------
   0.370E+01 0.135E+02 0.121E+02   -.397E+01 -.145E+02 -.130E+02   0.775E+00 0.283E+01 0.255E+01   -.194E-07 -.524E-05 -.395E-05
   -.370E+01 -.135E+02 -.121E+02   0.397E+01 0.145E+02 0.130E+02   -.775E+00 -.283E+01 -.255E+01   -.743E-06 0.569E-05 0.306E-05
 -----------------------------------------------------------------------------------------------
   0.173E-05 -.148E-05 0.166E-05   0.000E+00 0.000E+00 0.000E+00   0.643E-06 -.638E-06 0.628E-06   -.763E-06 0.449E-06 -.887E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91520      4.69039      4.72148         0.507055      1.850930      1.665078
      5.08480      5.30961      5.27852        -0.507053     -1.850932     -1.665077
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000002      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170478 eV

  energy  without entropy=       -6.63170478  energy(sigma->0) =       -6.63170478
 d Force = 0.1138376E-07[-0.352E-03, 0.352E-03]  d Energy =-0.1138879E-05 0.115E-05
 d Force =-0.1062965E-05[ 0.275E-02,-0.275E-02]  d Ewald  =-0.1063580E-05 0.616E-09
 


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


    POTLOK:  cpu time      0.1589: real time      0.1590


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631705  see above
  kinetic energy EKIN   =         0.024344
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.49 K)
  nose potential ES     =        -0.000015
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0859: real time      0.0859
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3890: real time      1.3929


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1280: real time      0.1280
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4457: real time      0.4458

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8703916E-06  (-0.1303576E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373275 magnetization 

 Broyden mixing:
  rms(total) = 0.24856E-04    rms(broyden)= 0.24800E-04
  rms(prec ) = 0.32270E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134405
  -Hartree energ DENC   =       -25.72674431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765026
  PAW double counting   =        17.68738527      -17.72729535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773145
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170509 eV

  energy without entropy =       -6.63170509  energy(sigma->0) =       -6.63170509


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0574
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1666: real time      0.1670

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4294282E-06  (-0.2014914E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373275 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134405
  -Hartree energ DENC   =       -25.72685683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766701
  PAW double counting   =        17.68749681      -17.72740739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71763559
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170552 eV

  energy without entropy =       -6.63170552  energy(sigma->0) =       -6.63170552


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4059     alpha+bet : -0.0552

 val. band max:       -9.8588177947   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1783108632   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6805069315
 Fermi energy:        -9.7836097048

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1783      0.00000
      3       0.0110      0.00000
      4       0.9108      0.00000
      5       0.9213      0.00000
      6       1.3336      0.00000
      7       1.3551      0.00000
      8       1.3883      0.00000
      9       1.7828      0.00000
     10       2.2395      0.00000
     11       2.2627      0.00000
     12       2.6611      0.00000
     13       2.6896      0.00000
     14       2.7335      0.00000
     15       2.8153      0.00000
     16       2.8524      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.004  -0.001
 -4.032  -6.861  -0.009  -0.008  -0.003
 -0.005  -0.009  -0.335   0.006   0.002
 -0.004  -0.008   0.006  -0.337   0.002
 -0.001  -0.003   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.208   0.180   0.057
 -0.390   0.057  -0.030  -0.026  -0.008
  0.208  -0.030   0.016   0.014   0.004
  0.180  -0.026   0.014   0.012   0.004
  0.057  -0.008   0.004   0.004   0.001


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


    CHARGE:  cpu time      0.1457: real time      0.1476
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1145: real time      0.1145
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1242: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.03723     6.56644     4.26213     2.52922     8.00999     2.19369
  Hartree     7.83521     9.11748     8.77403     0.36943     1.16991     0.32042
  E(xc)      -5.71507    -5.59893    -5.63005     0.03438     0.10889     0.02982
  Local     -14.92409   -21.97657   -20.08768    -2.05987    -6.52344    -1.78662
  n-local    -4.85580    -5.19686    -5.10548    -0.10099    -0.31983    -0.08760
  augment     0.24290     0.22402     0.22902    -0.00561    -0.01776    -0.00487
  Kinetic    19.33099    15.64902    16.63521    -1.08996    -3.45197    -0.94534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11335    -1.20566    -0.91307    -0.32340    -1.02423    -0.28049
  in kB      -0.18161    -1.93168    -1.46290    -0.51814    -1.64100    -0.44940
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.179      -1.901      -1.418      -0.510      -1.678      -0.460

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.376E+01 0.137E+02 0.119E+02   -.403E+01 -.147E+02 -.128E+02   0.787E+00 0.287E+01 0.249E+01   0.577E-05 0.199E-04 0.214E-04
   -.376E+01 -.137E+02 -.119E+02   0.403E+01 0.147E+02 0.128E+02   -.787E+00 -.287E+01 -.249E+01   -.336E-05 -.226E-04 -.176E-04
 -----------------------------------------------------------------------------------------------
   -.163E-05 0.250E-05 -.471E-05   0.000E+00 0.000E+00 0.000E+00   -.656E-06 0.119E-05 -.145E-05   0.241E-05 -.264E-05 0.387E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91390      4.68560      4.72731         0.514849      1.879641      1.630232
      5.08610      5.31440      5.27269        -0.514849     -1.879640     -1.630234
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170552 eV

  energy  without entropy=       -6.63170552  energy(sigma->0) =       -6.63170552
 d Force =-0.3506647E-06[-0.351E-03, 0.350E-03]  d Energy = 0.7436809E-06-0.109E-05
 d Force =-0.1750665E-05[ 0.274E-02,-0.274E-02]  d Ewald  =-0.1751389E-05 0.724E-09
 


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


    POTLOK:  cpu time      0.1567: real time      0.1568


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.024285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.81 K)
  nose potential ES     =         0.000047
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
    WAVPRE:  cpu time      0.0813: real time      0.0813
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3791: real time      1.3828


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0672: real time      0.0673
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1252: real time      0.1253
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4420: real time      0.4421

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2212206E-05  (-0.1494151E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.26053E-04    rms(broyden)= 0.26004E-04
  rms(prec ) = 0.41951E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134648
  -Hartree energ DENC   =       -25.72696557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768255
  PAW double counting   =        17.68662777      -17.72653851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71754203
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170288 eV

  energy without entropy =       -6.63170288  energy(sigma->0) =       -6.63170288


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0577
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1670: real time      0.1671

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7968972E-06  (-0.3831132E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134648
  -Hartree energ DENC   =       -25.72675869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765136
  PAW double counting   =        17.68631322      -17.72622307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771940
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170367 eV

  energy without entropy =       -6.63170367  energy(sigma->0) =       -6.63170367


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4114     alpha+bet : -0.0552

 val. band max:       -9.8588596984   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1831684071   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6756912913
 Fermi energy:        -9.7836631604

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1832      0.00000
      3       0.0114      0.00000
      4       0.9098      0.00000
      5       0.9168      0.00000
      6       1.3129      0.00000
      7       1.3554      0.00000
      8       1.3892      0.00000
      9       1.7821      0.00000
     10       2.2338      0.00000
     11       2.2565      0.00000
     12       2.6613      0.00000
     13       2.6903      0.00000
     14       2.7276      0.00000
     15       2.7936      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  -0.005  -0.004  -0.001
 -4.032  -6.861  -0.009  -0.008  -0.003
 -0.005  -0.009  -0.335   0.006   0.002
 -0.004  -0.008   0.006  -0.337   0.002
 -0.001  -0.003   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.211   0.176   0.058
 -0.390   0.057  -0.031  -0.026  -0.008
  0.211  -0.031   0.017   0.014   0.005
  0.176  -0.026   0.014   0.012   0.004
  0.058  -0.008   0.005   0.004   0.001


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


    CHARGE:  cpu time      0.1441: real time      0.1441
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1143: real time      0.1145
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1248: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.01639     6.84569     3.96204     2.60497     7.95310     2.17797
  Hartree     7.83832     9.15910     8.72931     0.38049     1.16160     0.31813
  E(xc)      -5.71477    -5.59515    -5.63408     0.03541     0.10811     0.02961
  Local     -14.94119   -22.20548   -19.84170    -2.12157    -6.47711    -1.77382
  n-local    -4.85664    -5.20794    -5.09359    -0.10401    -0.31756    -0.08697
  augment     0.24285     0.22338     0.22970    -0.00577    -0.01763    -0.00483
  Kinetic    19.32208    15.52953    16.76365    -1.12262    -3.42744    -0.93856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11598    -1.24112    -0.87492    -0.33310    -1.01694    -0.27848
  in kB      -0.18582    -1.98849    -1.40178    -0.53368    -1.62932    -0.44617
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.184      -1.959      -1.355      -0.526      -1.666      -0.456

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.381E+01 0.139E+02 0.116E+02   -.409E+01 -.149E+02 -.125E+02   0.799E+00 0.292E+01 0.244E+01   -.137E-05 0.115E-06 0.124E-05
   -.381E+01 -.139E+02 -.116E+02   0.409E+01 0.149E+02 0.125E+02   -.799E+00 -.292E+01 -.244E+01   0.292E-05 -.147E-05 0.426E-06
 -----------------------------------------------------------------------------------------------
   -.215E-05 0.182E-05 -.210E-05   0.000E+00 0.000E+00 0.000E+00   -.711E-06 0.708E-06 -.724E-06   0.155E-05 -.136E-05 0.167E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91262      4.68091      4.73322         0.522468      1.907682      1.594894
      5.08738      5.31909      5.26678        -0.522469     -1.907681     -1.594896
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170367 eV

  energy  without entropy=       -6.63170367  energy(sigma->0) =       -6.63170367
 d Force =-0.7367256E-06[-0.351E-03, 0.349E-03]  d Energy =-0.1844737E-05 0.111E-05
 d Force =-0.2422330E-05[ 0.273E-02,-0.274E-02]  d Ewald  =-0.2423156E-05 0.827E-09
 


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


    POTLOK:  cpu time      0.1583: real time      0.1601


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631704  see above
  kinetic energy EKIN   =         0.024250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.40 K)
  nose potential ES     =         0.000083
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0797: real time      0.0797
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.3740: real time      1.3777


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0783
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1265: real time      0.1266
    MIXING:  cpu time      0.1218: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4439: real time      0.4443

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7521704E-06  (-0.1183262E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.18485E-04    rms(broyden)= 0.18403E-04
  rms(prec ) = 0.32170E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134956
  -Hartree energ DENC   =       -25.72656599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762140
  PAW double counting   =        17.68499686      -17.72490565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788473
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170213 eV

  energy without entropy =       -6.63170213  energy(sigma->0) =       -6.63170213


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1804: real time      0.1806

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6214668E-06  (-0.1210111E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134956
  -Hartree energ DENC   =       -25.72662276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763007
  PAW double counting   =        17.68516281      -17.72507200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783685
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170275 eV

  energy without entropy =       -6.63170275  energy(sigma->0) =       -6.63170275


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4109     alpha+bet : -0.0552

 val. band max:       -9.8589184263   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1830942839   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6758241424
 Fermi energy:        -9.7837310086

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1831      0.00000
      3       0.0116      0.00000
      4       0.9082      0.00000
      5       0.9150      0.00000
      6       1.3105      0.00000
      7       1.3582      0.00000
      8       1.3911      0.00000
      9       1.7887      0.00000
     10       2.2388      0.00000
     11       2.2513      0.00000
     12       2.6633      0.00000
     13       2.6910      0.00000
     14       2.7221      0.00000
     15       2.7940      0.00000
     16       2.8488      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.004  -0.001
 -4.032  -6.861  -0.010  -0.008  -0.003
 -0.005  -0.010  -0.335   0.006   0.002
 -0.004  -0.008   0.006  -0.338   0.002
 -0.001  -0.003   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.214   0.172   0.059
 -0.390   0.057  -0.031  -0.025  -0.009
  0.214  -0.031   0.017   0.014   0.005
  0.172  -0.025   0.014   0.011   0.004
  0.059  -0.009   0.005   0.004   0.001


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


    CHARGE:  cpu time      0.1525: real time      0.1525
    FORLOC:  cpu time      0.0115: real time      0.0115
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1145: real time      0.1145
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1219: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.99572     7.12264     3.66443     2.68009     7.88594     2.15943
  Hartree     7.84142     9.20039     8.68498     0.39146     1.15179     0.31542
  E(xc)      -5.71447    -5.59140    -5.63807     0.03643     0.10720     0.02935
  Local     -14.95814   -22.43251   -19.59778    -2.18274    -6.42243    -1.75873
  n-local    -4.85747    -5.21893    -5.08180    -0.10701    -0.31488    -0.08623
  augment     0.24280     0.22276     0.23038    -0.00594    -0.01748    -0.00479
  Kinetic    19.31329    15.41108    16.89104    -1.15498    -3.39852    -0.93058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11853    -1.27624    -0.83707    -0.34270    -1.00839    -0.27612
  in kB      -0.18991    -2.04476    -1.34113    -0.54907    -1.61562    -0.44239
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.188      -2.017      -1.293      -0.541      -1.652      -0.452

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.387E+01 0.141E+02 0.114E+02   -.415E+01 -.151E+02 -.122E+02   0.810E+00 0.296E+01 0.238E+01   -.104E-04 -.280E-04 -.250E-04
   -.387E+01 -.141E+02 -.114E+02   0.415E+01 0.151E+02 0.122E+02   -.810E+00 -.296E+01 -.238E+01   0.908E-05 0.294E-04 0.233E-04
 -----------------------------------------------------------------------------------------------
   0.132E-05 -.131E-05 0.169E-05   0.000E+00 0.000E+00 0.000E+00   0.404E-06 -.537E-06 0.519E-06   -.135E-05 0.142E-05 -.177E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91137      4.67633      4.73921         0.529933      1.935100      1.559077
      5.08863      5.32367      5.26079        -0.529932     -1.935101     -1.559077
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170275 eV

  energy  without entropy=       -6.63170275  energy(sigma->0) =       -6.63170275
 d Force =-0.8960975E-06[-0.351E-03, 0.349E-03]  d Energy =-0.9276008E-06 0.315E-07
 d Force =-0.3076081E-05[ 0.273E-02,-0.274E-02]  d Ewald  =-0.3086953E-05 0.109E-07
 


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


    POTLOK:  cpu time      0.1595: real time      0.1596


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631703  see above
  kinetic energy EKIN   =         0.024239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.28 K)
  nose potential ES     =         0.000094
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.999
    WAVPRE:  cpu time      0.0778: real time      0.0781
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      1.3972: real time      1.3995


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0782
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1313: real time      0.1314
    MIXING:  cpu time      0.1219: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4419: real time      0.4437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6881882E-06  (-0.1117986E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.31136E-04    rms(broyden)= 0.31083E-04
  rms(prec ) = 0.43246E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135327
  -Hartree energ DENC   =       -25.72701384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07769171
  PAW double counting   =        17.68503874      -17.72495105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71750670
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170144 eV

  energy without entropy =       -6.63170144  energy(sigma->0) =       -6.63170144


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1809

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5444988E-06  (-0.2971007E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135327
  -Hartree energ DENC   =       -25.72685579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766747
  PAW double counting   =        17.68470045      -17.72461153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764228
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170198 eV

  energy without entropy =       -6.63170198  energy(sigma->0) =       -6.63170198


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4012     alpha+bet : -0.0552

 val. band max:       -9.8588211383   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1737513258   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6850698126
 Fermi energy:        -9.7834864417

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1738      0.00000
      3       0.0116      0.00000
      4       0.9096      0.00000
      5       0.9168      0.00000
      6       1.3446      0.00000
      7       1.3688      0.00000
      8       1.3855      0.00000
      9       1.8023      0.00000
     10       2.2244      0.00000
     11       2.2574      0.00000
     12       2.6675      0.00000
     13       2.6872      0.00000
     14       2.7197      0.00000
     15       2.8379      0.00000
     16       2.8738      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.004  -0.001
 -4.032  -6.861  -0.010  -0.008  -0.003
 -0.005  -0.010  -0.335   0.006   0.002
 -0.004  -0.008   0.006  -0.338   0.002
 -0.001  -0.003   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.217   0.168   0.059
 -0.390   0.057  -0.032  -0.025  -0.009
  0.217  -0.032   0.018   0.014   0.005
  0.168  -0.025   0.014   0.011   0.004
  0.059  -0.009   0.005   0.004   0.001


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


    CHARGE:  cpu time      0.1528: real time      0.1528
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0197
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0160: real time      0.0161
    MIXING:  cpu time      0.1215: real time      0.1215
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.97524     7.39707     3.36952     2.75451     7.80856     2.13810
  Hartree     7.84443     9.24123     8.64100     0.40232     1.14049     0.31231
  E(xc)      -5.71424    -5.58773    -5.64210     0.03744     0.10615     0.02906
  Local     -14.97489   -22.65740   -19.35600    -2.24333    -6.35940    -1.74135
  n-local    -4.85826    -5.22979    -5.07008    -0.10998    -0.31179    -0.08538
  augment     0.24276     0.22213     0.23105    -0.00611    -0.01731    -0.00474
  Kinetic    19.30441    15.29356    17.01711    -1.18702    -3.36518    -0.92139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12130    -1.31117    -0.79977    -0.35217    -0.99848    -0.27338
  in kB      -0.19434    -2.10073    -1.28137    -0.56423    -1.59974    -0.43801
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.192      -2.074      -1.232      -0.557      -1.636      -0.448

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.392E+01 0.143E+02 0.111E+02   -.420E+01 -.153E+02 -.119E+02   0.821E+00 0.300E+01 0.233E+01   0.110E-04 0.338E-04 0.240E-04
   -.392E+01 -.143E+02 -.111E+02   0.420E+01 0.153E+02 0.119E+02   -.821E+00 -.300E+01 -.233E+01   -.105E-04 -.336E-04 -.232E-04
 -----------------------------------------------------------------------------------------------
   -.527E-07 -.372E-06 -.128E-05   0.000E+00 0.000E+00 0.000E+00   0.605E-07 0.149E-07 -.191E-06   0.484E-06 0.159E-06 0.829E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91015      4.67186      4.74529         0.537200      1.961796      1.522630
      5.08985      5.32814      5.25471        -0.537200     -1.961796     -1.522631
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170198 eV

  energy  without entropy=       -6.63170198  energy(sigma->0) =       -6.63170198
 d Force =-0.1245286E-05[-0.351E-03, 0.349E-03]  d Energy =-0.7651561E-06-0.480E-06
 d Force =-0.3709883E-05[ 0.273E-02,-0.274E-02]  d Ewald  =-0.3710908E-05 0.103E-08
 


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


    POTLOK:  cpu time      0.1576: real time      0.1577


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631702  see above
  kinetic energy EKIN   =         0.024253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.44 K)
  nose potential ES     =         0.000077
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0797: real time      0.0797
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3927: real time      1.3962


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0780
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1319: real time      0.1322
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4496: real time      0.4500

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4311936E-05  (-0.1336795E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373274 magnetization 

 Broyden mixing:
  rms(total) = 0.31137E-04    rms(broyden)= 0.31094E-04
  rms(prec ) = 0.50197E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135760
  -Hartree energ DENC   =       -25.72649813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761841
  PAW double counting   =        17.68307391      -17.72298227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795308
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169712 eV

  energy without entropy =       -6.63169712  energy(sigma->0) =       -6.63169712


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1342: real time      0.1342
    MIXING:  cpu time      0.1252: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time      0.4253: real time      0.4254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1128975E-05  (-0.2915428E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.10674E-04    rms(broyden)= 0.10668E-04
  rms(prec ) = 0.27450E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1721
  1.1721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135760
  -Hartree energ DENC   =       -25.72670796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764846
  PAW double counting   =        17.68344217      -17.72335172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777322
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169825 eV

  energy without entropy =       -6.63169825  energy(sigma->0) =       -6.63169825


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0583
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1832: real time      0.1833

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9908433E-06  (-0.6004228E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135760
  -Hartree energ DENC   =       -25.72672980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765025
  PAW double counting   =        17.68347487      -17.72338470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775389
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169924 eV

  energy without entropy =       -6.63169924  energy(sigma->0) =       -6.63169924


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4045     alpha+bet : -0.0552

 val. band max:       -9.8588769434   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762650044   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6826119390
 Fermi energy:        -9.7835359489

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1763      0.00000
      3       0.0114      0.00000
      4       0.9088      0.00000
      5       0.9226      0.00000
      6       1.3250      0.00000
      7       1.3717      0.00000
      8       1.3857      0.00000
      9       1.7910      0.00000
     10       2.2264      0.00000
     11       2.2518      0.00000
     12       2.6646      0.00000
     13       2.6859      0.00000
     14       2.7296      0.00000
     15       2.8160      0.00000
     16       2.8748      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.004  -0.001
 -4.032  -6.861  -0.010  -0.007  -0.003
 -0.005  -0.010  -0.334   0.006   0.002
 -0.004  -0.007   0.006  -0.338   0.002
 -0.001  -0.003   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.220   0.164   0.060
 -0.390   0.057  -0.032  -0.024  -0.009
  0.220  -0.032   0.018   0.014   0.005
  0.164  -0.024   0.014   0.010   0.004
  0.060  -0.009   0.005   0.004   0.001


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


    CHARGE:  cpu time      0.1525: real time      0.1545
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1242: real time      0.1242
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.95498     7.66878     3.07756     2.82818     7.72103     2.11399
  Hartree     7.84747     9.28176     8.59751     0.41308     1.12771     0.30879
  E(xc)      -5.71394    -5.58404    -5.64602     0.03844     0.10496     0.02873
  Local     -14.99152   -22.88016   -19.11671    -2.30333    -6.28813    -1.72172
  n-local    -4.85907    -5.24058    -5.05853    -0.11292    -0.30830    -0.08442
  augment     0.24271     0.22151     0.23170    -0.00627    -0.01713    -0.00469
  Kinetic    19.29581    15.17735    17.14212    -1.21877    -3.32747    -0.91100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12377    -1.34564    -0.76261    -0.36159    -0.98733    -0.27031
  in kB      -0.19830    -2.15596    -1.22184    -0.57934    -1.58187    -0.43309
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.196      -2.131      -1.171      -0.572      -1.618      -0.443

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.397E+01 0.145E+02 0.108E+02   -.426E+01 -.156E+02 -.116E+02   0.832E+00 0.304E+01 0.227E+01   0.133E-05 -.786E-06 -.601E-05
   -.397E+01 -.145E+02 -.108E+02   0.426E+01 0.156E+02 0.116E+02   -.832E+00 -.304E+01 -.227E+01   -.217E-05 0.648E-06 0.525E-05
 -----------------------------------------------------------------------------------------------
   0.948E-06 0.263E-06 0.893E-06   0.000E+00 0.000E+00 0.000E+00   0.305E-06 -.691E-07 0.132E-06   -.841E-06 -.139E-06 -.765E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90896      4.66749      4.75146         0.544326      1.987981      1.485740
      5.09104      5.33251      5.24854        -0.544326     -1.987981     -1.485740
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169924 eV

  energy  without entropy=       -6.63169924  energy(sigma->0) =       -6.63169924
 d Force =-0.1999409E-05[-0.352E-03, 0.348E-03]  d Energy =-0.2736617E-05 0.737E-06
 d Force =-0.4321627E-05[ 0.273E-02,-0.274E-02]  d Ewald  =-0.4322746E-05 0.112E-08
 


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


    POTLOK:  cpu time      0.1586: real time      0.1587


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631699  see above
  kinetic energy EKIN   =         0.024291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.89 K)
  nose potential ES     =         0.000035
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.002
    WAVPRE:  cpu time      0.0759: real time      0.0759
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      1.8270: real time      1.8310


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1325: real time      0.1335
    MIXING:  cpu time      0.1222: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4474: real time      0.4485

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4380322E-05  (-0.1457903E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373272 magnetization 

 Broyden mixing:
  rms(total) = 0.14049E-04    rms(broyden)= 0.13963E-04
  rms(prec ) = 0.32952E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136251
  -Hartree energ DENC   =       -25.72685157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766699
  PAW double counting   =        17.68282981      -17.72274074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764730
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169387 eV

  energy without entropy =       -6.63169387  energy(sigma->0) =       -6.63169387


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0582
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1335: real time      0.1335
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4235: real time      0.4237

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1390761E-05  (-0.2022211E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.13002E-04    rms(broyden)= 0.12996E-04
  rms(prec ) = 0.27542E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5100
  0.5100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136251
  -Hartree energ DENC   =       -25.72691560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767657
  PAW double counting   =        17.68288617      -17.72279716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71759418
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169526 eV

  energy without entropy =       -6.63169526  energy(sigma->0) =       -6.63169526


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1817: real time      0.1818

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7745590E-06  (-0.3588276E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136251
  -Hartree energ DENC   =       -25.72686220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766846
  PAW double counting   =        17.68279158      -17.72270220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764060
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169604 eV

  energy without entropy =       -6.63169604  energy(sigma->0) =       -6.63169604


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4093     alpha+bet : -0.0552

 val. band max:       -9.8588203004   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1807451855   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6780751149
 Fermi energy:        -9.7836246964

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1807      0.00000
      3       0.0118      0.00000
      4       0.9115      0.00000
      5       0.9206      0.00000
      6       1.3221      0.00000
      7       1.3552      0.00000
      8       1.3860      0.00000
      9       1.7770      0.00000
     10       2.2317      0.00000
     11       2.2622      0.00000
     12       2.6634      0.00000
     13       2.6900      0.00000
     14       2.7338      0.00000
     15       2.8023      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  -0.005  -0.004  -0.001
 -4.032  -6.861  -0.010  -0.007  -0.003
 -0.005  -0.010  -0.334   0.006   0.002
 -0.004  -0.007   0.006  -0.338   0.002
 -0.001  -0.003   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.222   0.160   0.061
 -0.390   0.057  -0.033  -0.023  -0.009
  0.222  -0.033   0.019   0.013   0.005
  0.160  -0.023   0.013   0.010   0.004
  0.061  -0.009   0.005   0.004   0.001


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


    CHARGE:  cpu time      0.1591: real time      0.1593
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0186: real time      0.0204
    STRESS:  cpu time      0.1141: real time      0.1141
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1253: real time      0.1253
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.93494     7.93752     2.78878     2.90104     7.62337     2.08712
  Hartree     7.85046     9.32182     8.55445     0.42373     1.11344     0.30486
  E(xc)      -5.71369    -5.58044    -5.64994     0.03943     0.10363     0.02837
  Local     -15.00794   -23.10046   -18.87997    -2.36268    -6.20858    -1.69983
  n-local    -4.85986    -5.25123    -5.04707    -0.11583    -0.30440    -0.08334
  augment     0.24266     0.22091     0.23233    -0.00643    -0.01692    -0.00463
  Kinetic    19.28722    15.06226    17.26574    -1.25021    -3.28534    -0.89940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12636    -1.37987    -0.72593    -0.37095    -0.97479    -0.26686
  in kB      -0.20245    -2.21079    -1.16307    -0.59433    -1.56179    -0.42755
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.201      -2.187      -1.111      -0.588      -1.597      -0.437

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.402E+01 0.147E+02 0.106E+02   -.431E+01 -.158E+02 -.113E+02   0.843E+00 0.308E+01 0.221E+01   0.550E-05 0.241E-04 0.249E-04
   -.402E+01 -.147E+02 -.106E+02   0.431E+01 0.158E+02 0.113E+02   -.843E+00 -.308E+01 -.221E+01   -.424E-05 -.241E-04 -.230E-04
 -----------------------------------------------------------------------------------------------
   -.173E-05 -.586E-07 -.216E-05   0.000E+00 0.000E+00 0.000E+00   -.519E-06 0.322E-06 -.460E-06   0.127E-05 -.662E-08 0.186E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90780      4.66322      4.75771         0.551262      2.013480      1.448283
      5.09220      5.33678      5.24229        -0.551263     -2.013479     -1.448284
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169604 eV

  energy  without entropy=       -6.63169604  energy(sigma->0) =       -6.63169604
 d Force =-0.2828075E-05[-0.354E-03, 0.348E-03]  d Energy =-0.3205845E-05 0.378E-06
 d Force =-0.4909398E-05[ 0.274E-02,-0.275E-02]  d Ewald  =-0.4910612E-05 0.121E-08
 


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


    POTLOK:  cpu time      0.1610: real time      0.1611


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631696  see above
  kinetic energy EKIN   =         0.024352
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.60 K)
  nose potential ES     =        -0.000033
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0797: real time      0.0797
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      1.8361: real time      1.8409


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1330: real time      0.1332
    MIXING:  cpu time      0.1254: real time      0.1254
    --------------------------------------------
      LOOP:  cpu time      0.4524: real time      0.4528

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2034607E-05  (-0.1491022E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.16025E-04    rms(broyden)= 0.15946E-04
  rms(prec ) = 0.23272E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136798
  -Hartree energ DENC   =       -25.72639595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07760365
  PAW double counting   =        17.68129583      -17.72120278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71804839
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169323 eV

  energy without entropy =       -6.63169323  energy(sigma->0) =       -6.63169323


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0577
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1683: real time      0.1684

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5231050E-06  (-0.5026192E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136798
  -Hartree energ DENC   =       -25.72637973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07759924
  PAW double counting   =        17.68134698      -17.72125458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71806006
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169375 eV

  energy without entropy =       -6.63169375  energy(sigma->0) =       -6.63169375


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4034     alpha+bet : -0.0552

 val. band max:       -9.8590300285   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1761101146   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6829199139
 Fermi energy:        -9.7837401982

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1761      0.00000
      3       0.0121      0.00000
      4       0.9067      0.00000
      5       0.9143      0.00000
      6       1.3271      0.00000
      7       1.3808      0.00000
      8       1.3846      0.00000
      9       1.8085      0.00000
     10       2.2236      0.00000
     11       2.2573      0.00000
     12       2.6657      0.00000
     13       2.6929      0.00000
     14       2.7139      0.00000
     15       2.8304      0.00000
     16       2.8660      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.003  -0.001
 -4.032  -6.861  -0.010  -0.007  -0.003
 -0.005  -0.010  -0.334   0.006   0.002
 -0.003  -0.007   0.006  -0.338   0.002
 -0.001  -0.003   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.225   0.156   0.062
 -0.390   0.057  -0.033  -0.023  -0.009
  0.225  -0.033   0.019   0.013   0.005
  0.156  -0.023   0.013   0.009   0.004
  0.062  -0.009   0.005   0.004   0.001


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


    CHARGE:  cpu time      0.1547: real time      0.1547
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1119: real time      0.1120
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.91515     8.20307     2.50344     2.97302     7.51565     2.05749
  Hartree     7.85344     9.36142     8.51196     0.43424     1.09772     0.30053
  E(xc)      -5.71334    -5.57677    -5.65370     0.04041     0.10216     0.02797
  Local     -15.02419   -23.31818   -18.64613    -2.42130    -6.12088    -1.67571
  n-local    -4.86067    -5.26179    -5.03579    -0.11871    -0.30010    -0.08216
  augment     0.24261     0.22032     0.23294    -0.00659    -0.01667    -0.00456
  Kinetic    19.27885    14.94874    17.38792    -1.28121    -3.23896    -0.88665
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12871    -1.41344    -0.68961    -0.38015    -0.96109    -0.26309
  in kB      -0.20621    -2.26458    -1.10487    -0.60907    -1.53984    -0.42151
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.205      -2.242      -1.051      -0.603      -1.575      -0.431

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.407E+01 0.149E+02 0.103E+02   -.437E+01 -.159E+02 -.110E+02   0.853E+00 0.312E+01 0.216E+01   -.234E-04 -.818E-04 -.529E-04
   -.407E+01 -.149E+02 -.103E+02   0.437E+01 0.159E+02 0.110E+02   -.853E+00 -.312E+01 -.216E+01   0.195E-04 0.807E-04 0.484E-04
 -----------------------------------------------------------------------------------------------
   0.405E-05 0.144E-05 0.580E-05   0.000E+00 0.000E+00 0.000E+00   0.104E-05 -.594E-06 0.116E-05   -.386E-05 -.103E-05 -.446E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90667      4.65905      4.76405         0.558040      2.038377      1.410362
      5.09333      5.34095      5.23595        -0.558039     -2.038378     -1.410359
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169375 eV

  energy  without entropy=       -6.63169375  energy(sigma->0) =       -6.63169375
 d Force =-0.3341629E-05[-0.355E-03, 0.348E-03]  d Energy =-0.2286061E-05-0.106E-05
 d Force =-0.5471101E-05[ 0.275E-02,-0.276E-02]  d Ewald  =-0.5472404E-05 0.130E-08
 


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


    POTLOK:  cpu time      0.1612: real time      0.1615


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631694  see above
  kinetic energy EKIN   =         0.024437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.58 K)
  nose potential ES     =        -0.000126
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0109
     LOOP+:  cpu time      1.3937: real time      1.3978


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0674: real time      0.0674
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1312: real time      0.1312
    MIXING:  cpu time      0.1237: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4502: real time      0.4504

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4971092E-05  (-0.1223727E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.43246E-04    rms(broyden)= 0.43211E-04
  rms(prec ) = 0.59843E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137399
  -Hartree energ DENC   =       -25.72603759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07755160
  PAW double counting   =        17.68028178      -17.72018773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71835673
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168826 eV

  energy without entropy =       -6.63168826  energy(sigma->0) =       -6.63168826


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1665: real time      0.1666

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9468273E-06  (-0.3817096E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137399
  -Hartree energ DENC   =       -25.72630898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07758972
  PAW double counting   =        17.68075226      -17.72065996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71812265
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168921 eV

  energy without entropy =       -6.63168921  energy(sigma->0) =       -6.63168921


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4075     alpha+bet : -0.0552

 val. band max:       -9.8590613268   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1798721935   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6791891333
 Fermi energy:        -9.7837734249

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8591      2.00000
      2      -0.1799      0.00000
      3       0.0118      0.00000
      4       0.9027      0.00000
      5       0.9125      0.00000
      6       1.3183      0.00000
      7       1.3800      0.00000
      8       1.3832      0.00000
      9       1.8055      0.00000
     10       2.2156      0.00000
     11       2.2554      0.00000
     12       2.6610      0.00000
     13       2.6910      0.00000
     14       2.7093      0.00000
     15       2.8234      0.00000
     16       2.8657      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.003  -0.001
 -4.032  -6.861  -0.010  -0.007  -0.003
 -0.005  -0.010  -0.334   0.006   0.002
 -0.003  -0.007   0.006  -0.339   0.002
 -0.001  -0.003   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.228   0.152   0.062
 -0.390   0.057  -0.033  -0.022  -0.009
  0.228  -0.033   0.020   0.013   0.005
  0.152  -0.022   0.013   0.009   0.004
  0.062  -0.009   0.005   0.004   0.001


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


    CHARGE:  cpu time      0.1508: real time      0.1511
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1166: real time      0.1166
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1245: real time      0.1245
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.89562     8.46519     2.22181     3.04405     7.39789     2.02512
  Hartree     7.85635     9.40049     8.47000     0.44462     1.08052     0.29581
  E(xc)      -5.71307    -5.57323    -5.65749     0.04138     0.10056     0.02753
  Local     -15.04020   -23.53304   -18.41528    -2.47915    -6.02499    -1.64935
  n-local    -4.86144    -5.27219    -5.02463    -0.12155    -0.29540    -0.08087
  augment     0.24257     0.21974     0.23353    -0.00675    -0.01641    -0.00449
  Kinetic    19.27053    14.83661    17.50847    -1.31182    -3.18823    -0.87270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13114    -1.44670    -0.65386    -0.38923    -0.94606    -0.25895
  in kB      -0.21011    -2.31787    -1.04760    -0.62362    -1.51575    -0.41489
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.208      -2.296      -0.993      -0.618      -1.550      -0.424

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

  length of vectors
    10.000000000 10.000000000 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 0.150E+02 0.100E+02   -.442E+01 -.161E+02 -.107E+02   0.863E+00 0.315E+01 0.210E+01   -.273E-04 -.951E-04 -.603E-04
   -.412E+01 -.150E+02 -.100E+02   0.442E+01 0.161E+02 0.107E+02   -.863E+00 -.315E+01 -.210E+01   0.228E-04 0.967E-04 0.565E-04
 -----------------------------------------------------------------------------------------------
   0.593E-05 -.144E-05 0.410E-05   0.000E+00 0.000E+00 0.000E+00   0.195E-05 -.800E-06 0.825E-06   -.451E-05 0.161E-05 -.379E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90556      4.65499      4.77049         0.564648      2.062651      1.371968
      5.09444      5.34501      5.22951        -0.564644     -2.062651     -1.371967
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168921 eV

  energy  without entropy=       -6.63168921  energy(sigma->0) =       -6.63168921
 d Force =-0.3111703E-05[-0.356E-03, 0.350E-03]  d Energy =-0.4547369E-05 0.144E-05
 d Force =-0.6004652E-05[ 0.276E-02,-0.277E-02]  d Ewald  =-0.6006044E-05 0.139E-08
 


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


    POTLOK:  cpu time      0.1608: real time      0.1609


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631689  see above
  kinetic energy EKIN   =         0.024544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.82 K)
  nose potential ES     =        -0.000242
  nose kinetic   EPS    =         0.000019
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0823: real time      0.0823
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3958: real time      1.3978


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0674: real time      0.0675
     EDDAV:  cpu time      0.0506: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1264: real time      0.1264
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4432: real time      0.4436

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5512979E-06  (-0.1003718E-05)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0373252 magnetization 

 Broyden mixing:
  rms(total) = 0.94603E-04    rms(broyden)= 0.94584E-04
  rms(prec ) = 0.11873E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138049
  -Hartree energ DENC   =       -25.72777283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07779624
  PAW double counting   =        17.68257500      -17.72249282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71686022
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168771 eV

  energy without entropy =       -6.63168771  energy(sigma->0) =       -6.63168771


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0666: real time      0.0684
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1667: real time      0.1685

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3861084E-06  (-0.1663329E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0373252 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138049
  -Hartree energ DENC   =       -25.72722371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07771586
  PAW double counting   =        17.68150822      -17.72142187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71733352
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168809 eV

  energy without entropy =       -6.63168809  energy(sigma->0) =       -6.63168809


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1649       2 -41.1649
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.4024     alpha+bet : -0.0552

 val. band max:       -9.8586667580   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1758078301   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6828589280
 Fermi energy:        -9.7834385918

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1758      0.00000
      3       0.0110      0.00000
      4       0.9104      0.00000
      5       0.9228      0.00000
      6       1.3398      0.00000
      7       1.3568      0.00000
      8       1.3929      0.00000
      9       1.7835      0.00000
     10       2.2485      0.00000
     11       2.2625      0.00000
     12       2.6593      0.00000
     13       2.6924      0.00000
     14       2.7352      0.00000
     15       2.8332      0.00000
     16       2.8560      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.003  -0.001
 -4.032  -6.860  -0.010  -0.007  -0.003
 -0.005  -0.010  -0.334   0.006   0.002
 -0.003  -0.007   0.006  -0.339   0.002
 -0.001  -0.003   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.230   0.147   0.063
 -0.390   0.057  -0.034  -0.022  -0.009
  0.230  -0.034   0.020   0.013   0.005
  0.147  -0.022   0.013   0.008   0.003
  0.063  -0.009   0.005   0.003   0.001


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


    CHARGE:  cpu time      0.1501: real time      0.1501
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1249: real time      0.1249
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1224: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.87637     8.72361     1.94414     3.11407     7.27014     1.99002
  Hartree     7.85913     9.43890     8.42851     0.45484     1.06184     0.29068
  E(xc)      -5.71297    -5.56988    -5.66140     0.04233     0.09883     0.02705
  Local     -15.05591   -23.74472   -18.18756    -2.53615    -5.92087    -1.62074
  n-local    -4.86215    -5.28237    -5.01356    -0.12434    -0.29029    -0.07946
  augment     0.24252     0.21917     0.23411    -0.00691    -0.01612    -0.00441
  Kinetic    19.26199    14.72575    17.62702    -1.34199    -3.13310    -0.85755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13402    -1.47980    -0.61900    -0.39815    -0.92957    -0.25442
  in kB      -0.21473    -2.37090    -0.99175    -0.63790    -1.48933    -0.40762
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.213      -2.350      -0.935      -0.632      -1.524      -0.417

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.417E+01 0.152E+02 0.973E+01   -.447E+01 -.163E+02 -.104E+02   0.873E+00 0.319E+01 0.204E+01   0.380E-04 0.131E-03 0.800E-04
   -.417E+01 -.152E+02 -.973E+01   0.447E+01 0.163E+02 0.104E+02   -.873E+00 -.319E+01 -.204E+01   -.311E-04 -.130E-03 -.752E-04
 -----------------------------------------------------------------------------------------------
   -.677E-05 -.250E-05 -.578E-05   0.000E+00 0.000E+00 0.000E+00   -.202E-05 0.753E-06 -.903E-06   0.695E-05 0.979E-06 0.477E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90449      4.65104      4.77701         0.571028      2.086129      1.332904
      5.09551      5.34896      5.22299        -0.571030     -2.086130     -1.332906
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168809 eV

  energy  without entropy=       -6.63168809  energy(sigma->0) =       -6.63168809
 d Force =-0.2487172E-05[-0.357E-03, 0.352E-03]  d Energy =-0.1112017E-05-0.138E-05
 d Force =-0.6507898E-05[ 0.277E-02,-0.278E-02]  d Ewald  =-0.6509368E-05 0.147E-08
 


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


    POTLOK:  cpu time      0.1621: real time      0.1621


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631688  see above
  kinetic energy EKIN   =         0.024672
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.31 K)
  nose potential ES     =        -0.000380
  nose kinetic   EPS    =         0.000026
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0751: real time      0.0751
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3894: real time      1.3933


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0778
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0506: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1302: real time      0.1302
    MIXING:  cpu time      0.1231: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4490: real time      0.4492

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4907993E-05  (-0.1291733E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373272 magnetization 

 Broyden mixing:
  rms(total) = 0.40811E-04    rms(broyden)= 0.40764E-04
  rms(prec ) = 0.58227E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138747
  -Hartree energ DENC   =       -25.72662120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762699
  PAW double counting   =        17.67959213      -17.71949944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785519
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168280 eV

  energy without entropy =       -6.63168280  energy(sigma->0) =       -6.63168280


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0671: real time      0.0674
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1317: real time      0.1318
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      0.4243: real time      0.4247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1294305E-05  (-0.4552007E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.10826E-04    rms(broyden)= 0.10820E-04
  rms(prec ) = 0.24856E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1663
  1.1663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138747
  -Hartree energ DENC   =       -25.72686218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766341
  PAW double counting   =        17.68017059      -17.72007959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71765022
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168409 eV

  energy without entropy =       -6.63168409  energy(sigma->0) =       -6.63168409


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




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1385: real time      0.1385
    MIXING:  cpu time      0.1229: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      0.4354: real time      0.4372

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1005430E-05  (-0.4618954E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.67308E-05    rms(broyden)= 0.67302E-05
  rms(prec ) = 0.18793E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7444
  1.0609  2.4279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138747
  -Hartree energ DENC   =       -25.72684411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766067
  PAW double counting   =        17.68023991      -17.72014932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766615
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168510 eV

  energy without entropy =       -6.63168510  energy(sigma->0) =       -6.63168510


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




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0506: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1354: real time      0.1354
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4320: real time      0.4324

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1881243E-05  (-0.3076345E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.21565E-05    rms(broyden)= 0.21564E-05
  rms(prec ) = 0.69356E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1128
  4.0454  1.0287  1.2644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138747
  -Hartree energ DENC   =       -25.72675805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764882
  PAW double counting   =        17.68036138      -17.72027134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774168
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168698 eV

  energy without entropy =       -6.63168698  energy(sigma->0) =       -6.63168698


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




--------------------------------------- Iteration     57(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0575
    SETDIJ:  cpu time      0.0675: real time      0.0675
     EDDAV:  cpu time      0.0504: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1754: real time      0.1755

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2641528E-06  (-0.7197940E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138747
  -Hartree energ DENC   =       -25.72673032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764570
  PAW double counting   =        17.68035038      -17.72026032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776659
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168724 eV

  energy without entropy =       -6.63168724  energy(sigma->0) =       -6.63168724


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3942     alpha+bet : -0.0552

 val. band max:       -9.8588832928   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1685903073   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6902929855
 Fermi energy:        -9.7835882210

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1686      0.00000
      3       0.0123      0.00000
      4       0.9132      0.00000
      5       0.9181      0.00000
      6       1.3486      0.00000
      7       1.3708      0.00000
      8       1.3984      0.00000
      9       1.8089      0.00000
     10       2.2571      0.00000
     11       2.2654      0.00000
     12       2.6716      0.00000
     13       2.6941      0.00000
     14       2.7269      0.00000
     15       2.8423      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  -0.005  -0.003  -0.001
 -4.032  -6.861  -0.010  -0.006  -0.003
 -0.005  -0.010  -0.333   0.006   0.002
 -0.003  -0.006   0.006  -0.339   0.002
 -0.001  -0.003   0.002   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.233   0.143   0.064
 -0.390   0.057  -0.034  -0.021  -0.009
  0.233  -0.034   0.020   0.013   0.006
  0.143  -0.021   0.013   0.008   0.003
  0.064  -0.009   0.006   0.003   0.002


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


    CHARGE:  cpu time      0.1463: real time      0.1463
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1230: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.85742     8.97808     1.67073     3.18301     7.13243     1.95220
  Hartree     7.86201     9.47689     8.38783     0.46491     1.04174     0.28515
  E(xc)      -5.71262    -5.56637    -5.66500     0.04327     0.09695     0.02654
  Local     -15.07149   -23.95341   -17.96352    -2.59232    -5.80876    -1.58995
  n-local    -4.86293    -5.29251    -5.00276    -0.12709    -0.28480    -0.07795
  augment     0.24248     0.21863     0.23471    -0.00706    -0.01582    -0.00433
  Kinetic    19.25406    14.61700    17.74419    -1.37171    -3.07379    -0.84126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13616    -1.51194    -0.58408    -0.40699    -0.91205    -0.24960
  in kB      -0.21816    -2.42239    -0.93580    -0.65207    -1.46127    -0.39991
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.217      -2.403      -0.878      -0.647      -1.495      -0.409

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.421E+01 0.154E+02 0.944E+01   -.452E+01 -.165E+02 -.101E+02   0.883E+00 0.323E+01 0.198E+01   0.499E-06 0.184E-05 -.101E-06
   -.421E+01 -.154E+02 -.944E+01   0.452E+01 0.165E+02 0.101E+02   -.883E+00 -.323E+01 -.198E+01   -.450E-06 -.122E-05 0.391E-07
 -----------------------------------------------------------------------------------------------
   0.889E-07 -.912E-06 -.657E-07   0.000E+00 0.000E+00 0.000E+00   0.693E-07 -.140E-06 0.678E-07   0.496E-07 0.626E-06 -.618E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90344      4.64718      4.78362         0.577314      2.109227      1.293501
      5.09656      5.35282      5.21638        -0.577314     -2.109227     -1.293501
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168724 eV

  energy  without entropy=       -6.63168724  energy(sigma->0) =       -6.63168724
 d Force =-0.1634596E-05[-0.358E-03, 0.355E-03]  d Energy =-0.8489708E-06-0.786E-06
 d Force =-0.6978432E-05[ 0.278E-02,-0.280E-02]  d Ewald  =-0.6979986E-05 0.155E-08
 


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


    POTLOK:  cpu time      0.1608: real time      0.1608


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631687  see above
  kinetic energy EKIN   =         0.024821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.03 K)
  nose potential ES     =        -0.000537
  nose kinetic   EPS    =         0.000032
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0763: real time      0.0763
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      2.6783: real time      2.6830


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0779
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1332: real time      0.1333
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4504: real time      0.4505

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3517559E-05  (-0.1725435E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.16988E-04    rms(broyden)= 0.16902E-04
  rms(prec ) = 0.30534E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139489
  -Hartree energ DENC   =       -25.72638844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07760726
  PAW double counting   =        17.67981043      -17.71971837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71807566
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168346 eV

  energy without entropy =       -6.63168346  energy(sigma->0) =       -6.63168346


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0578
    SETDIJ:  cpu time      0.0677: real time      0.0698
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1690: real time      0.1712

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9112311E-06  (-0.3901834E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139489
  -Hartree energ DENC   =       -25.72637363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07760201
  PAW double counting   =        17.67974934      -17.71965762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71808579
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168437 eV

  energy without entropy =       -6.63168437  energy(sigma->0) =       -6.63168437


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4087     alpha+bet : -0.0552

 val. band max:       -9.8590428949   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1805207161   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6785221788
 Fermi energy:        -9.7837705480

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1805      0.00000
      3       0.0122      0.00000
      4       0.9037      0.00000
      5       0.9120      0.00000
      6       1.3201      0.00000
      7       1.3703      0.00000
      8       1.3858      0.00000
      9       1.8055      0.00000
     10       2.2127      0.00000
     11       2.2481      0.00000
     12       2.6635      0.00000
     13       2.6900      0.00000
     14       2.7088      0.00000
     15       2.8262      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  -0.005  -0.003  -0.001
 -4.032  -6.861  -0.011  -0.006  -0.003
 -0.005  -0.011  -0.333   0.005   0.003
 -0.003  -0.006   0.005  -0.339   0.001
 -0.001  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.235   0.138   0.064
 -0.390   0.057  -0.035  -0.020  -0.009
  0.235  -0.035   0.021   0.012   0.006
  0.138  -0.020   0.012   0.007   0.003
  0.064  -0.009   0.006   0.003   0.002


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


    CHARGE:  cpu time      0.1478: real time      0.1478
    FORLOC:  cpu time      0.0099: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1147: real time      0.1148
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1221: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.83879     9.22830     1.40188     3.25079     6.98481     1.91167
  Hartree     7.86481     9.51422     8.34779     0.47481     1.02019     0.27924
  E(xc)      -5.71232    -5.56294    -5.66858     0.04419     0.09495     0.02598
  Local     -15.08678   -24.15858   -17.74317    -2.64752    -5.68856    -1.55695
  n-local    -4.86369    -5.30245    -4.99213    -0.12980    -0.27891    -0.07633
  augment     0.24245     0.21810     0.23532    -0.00721    -0.01550    -0.00424
  Kinetic    19.24617    14.50999    17.85933    -1.40093    -3.01020    -0.82380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13840    -1.54361    -0.54982    -0.41567    -0.89322    -0.24443
  in kB      -0.22175    -2.47314    -0.88091    -0.66598    -1.43110    -0.39162
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.220      -2.454      -0.821      -0.661      -1.464      -0.401

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.426E+01 0.156E+02 0.914E+01   -.456E+01 -.167E+02 -.981E+01   0.892E+00 0.326E+01 0.192E+01   -.216E-04 -.758E-04 -.369E-04
   -.426E+01 -.156E+02 -.914E+01   0.456E+01 0.167E+02 0.981E+01   -.892E+00 -.326E+01 -.192E+01   0.176E-04 0.773E-04 0.342E-04
 -----------------------------------------------------------------------------------------------
   0.501E-05 -.123E-05 0.203E-05   0.000E+00 0.000E+00 0.000E+00   0.166E-05 -.628E-06 0.408E-06   -.402E-05 0.148E-05 -.270E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90242      4.64343      4.79033         0.583408      2.131637      1.253495
      5.09758      5.35657      5.20967        -0.583405     -2.131637     -1.253496
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168437 eV

  energy  without entropy=       -6.63168437  energy(sigma->0) =       -6.63168437
 d Force =-0.4390757E-06[-0.359E-03, 0.358E-03]  d Energy =-0.2870481E-05 0.243E-05
 d Force =-0.7413865E-05[ 0.280E-02,-0.282E-02]  d Ewald  =-0.7415492E-05 0.163E-08
 


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


    POTLOK:  cpu time      0.1600: real time      0.1600


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631684  see above
  kinetic energy EKIN   =         0.024988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.97 K)
  nose potential ES     =        -0.000711
  nose kinetic   EPS    =         0.000039
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0746: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3816: real time      1.3854


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0666: real time      0.0669
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1253: real time      0.1253
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4495: real time      0.4499

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4878794E-05  (-0.1086657E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.28513E-04    rms(broyden)= 0.28443E-04
  rms(prec ) = 0.60756E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140270
  -Hartree energ DENC   =       -25.72597655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07755678
  PAW double counting   =        17.67954045      -17.71944796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71844043
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167858 eV

  energy without entropy =       -6.63167858  energy(sigma->0) =       -6.63167858


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0582
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1230: real time      0.1230
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4135: real time      0.4137

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2220713E-05  (-0.2468555E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.28791E-04    rms(broyden)= 0.28787E-04
  rms(prec ) = 0.55427E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3021
  0.3021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140270
  -Hartree energ DENC   =       -25.72612448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07757439
  PAW double counting   =        17.67971680      -17.71962492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71831174
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168080 eV

  energy without entropy =       -6.63168080  energy(sigma->0) =       -6.63168080


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




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0572
    SETDIJ:  cpu time      0.0664: real time      0.0667
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1327: real time      0.1345
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4291: real time      0.4312

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2049576E-05  (-0.1283350E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.13675E-04    rms(broyden)= 0.13675E-04
  rms(prec ) = 0.35853E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8993
  0.8415  2.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140270
  -Hartree energ DENC   =       -25.72642696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761443
  PAW double counting   =        17.68005340      -17.71996277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71805009
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168285 eV

  energy without entropy =       -6.63168285  energy(sigma->0) =       -6.63168285


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




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1303: real time      0.1303
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4354: real time      0.4356

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2941132E-05  (-0.7745207E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.17555E-04    rms(broyden)= 0.17554E-04
  rms(prec ) = 0.25912E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2143
  1.0395  3.3722  2.2312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140270
  -Hartree energ DENC   =       -25.72693435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768068
  PAW double counting   =        17.68050977      -17.72042097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71761006
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168580 eV

  energy without entropy =       -6.63168580  energy(sigma->0) =       -6.63168580


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




--------------------------------------- Iteration     59(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0577
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0433: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1673: real time      0.1676

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6822957E-06  (-0.2268191E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140270
  -Hartree energ DENC   =       -25.72669499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764164
  PAW double counting   =        17.67998800      -17.71989715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781311
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168648 eV

  energy without entropy =       -6.63168648  energy(sigma->0) =       -6.63168648


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4045     alpha+bet : -0.0552

 val. band max:       -9.8589065528   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1771851739   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6817213788
 Fermi energy:        -9.7836922780

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1772      0.00000
      3       0.0113      0.00000
      4       0.9104      0.00000
      5       0.9198      0.00000
      6       1.3457      0.00000
      7       1.3541      0.00000
      8       1.3832      0.00000
      9       1.7864      0.00000
     10       2.2451      0.00000
     11       2.2534      0.00000
     12       2.6617      0.00000
     13       2.6890      0.00000
     14       2.7303      0.00000
     15       2.8328      0.00000
     16       2.8534      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.003  -0.001
 -4.032  -6.861  -0.011  -0.006  -0.003
 -0.005  -0.011  -0.333   0.005   0.003
 -0.003  -0.006   0.005  -0.340   0.001
 -0.001  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.238   0.134   0.065
 -0.390   0.057  -0.035  -0.020  -0.010
  0.238  -0.035   0.021   0.012   0.006
  0.134  -0.020   0.012   0.007   0.003
  0.065  -0.010   0.006   0.003   0.002


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


    CHARGE:  cpu time      0.1484: real time      0.1485
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1146: real time      0.1147
    FORHAR:  cpu time      0.0163: real time      0.0164
    MIXING:  cpu time      0.1262: real time      0.1262
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.82051     9.47399     1.13792     3.31733     6.82733     1.86845
  Hartree     7.86752     9.55082     8.30843     0.48453     0.99718     0.27292
  E(xc)      -5.71212    -5.55967    -5.67219     0.04509     0.09281     0.02540
  Local     -15.10175   -24.35995   -17.52678    -2.70171    -5.56029    -1.52174
  n-local    -4.86440    -5.31218    -4.98166    -0.13246    -0.27262    -0.07460
  augment     0.24241     0.21758     0.23592    -0.00735    -0.01516    -0.00415
  Kinetic    19.23829    14.40478    17.97225    -1.42961    -2.94230    -0.80517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14081    -1.57488    -0.51637    -0.42417    -0.87305    -0.23889
  in kB      -0.22560    -2.52323    -0.82731    -0.67960    -1.39878    -0.38274
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.224      -2.506      -0.766      -0.675      -1.432      -0.392

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.430E+01 0.157E+02 0.885E+01   -.461E+01 -.168E+02 -.949E+01   0.901E+00 0.329E+01 0.185E+01   -.338E-05 -.127E-04 -.594E-05
   -.430E+01 -.157E+02 -.885E+01   0.461E+01 0.168E+02 0.949E+01   -.901E+00 -.329E+01 -.185E+01   0.399E-05 0.150E-04 0.720E-05
 -----------------------------------------------------------------------------------------------
   -.370E-06 -.234E-05 -.194E-05   0.000E+00 0.000E+00 0.000E+00   0.255E-07 -.192E-06 -.304E-06   0.608E-06 0.226E-05 0.125E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90143      4.63979      4.79713         0.589320      2.153416      1.212826
      5.09857      5.36021      5.20287        -0.589320     -2.153416     -1.212827
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168648 eV

  energy  without entropy=       -6.63168648  energy(sigma->0) =       -6.63168648
 d Force = 0.3941930E-07[-0.362E-03, 0.362E-03]  d Energy = 0.2103691E-05-0.206E-05
 d Force =-0.7811527E-05[ 0.282E-02,-0.284E-02]  d Ewald  =-0.7813223E-05 0.170E-08
 


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


    POTLOK:  cpu time      0.1667: real time      0.1667


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631686  see above
  kinetic energy EKIN   =         0.025170
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.09 K)
  nose potential ES     =        -0.000899
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0746: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      2.6687: real time      2.6734


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0774
    SETDIJ:  cpu time      0.0670: real time      0.0673
     EDDAV:  cpu time      0.0583: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1284: real time      0.1284
    MIXING:  cpu time      0.1237: real time      0.1254
    --------------------------------------------
      LOOP:  cpu time      0.4549: real time      0.4569

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1249134E-04  (-0.1147450E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.31916E-04    rms(broyden)= 0.31882E-04
  rms(prec ) = 0.66214E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141087
  -Hartree energ DENC   =       -25.72755286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07776103
  PAW double counting   =        17.68081770      -17.72072937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71706712
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167330 eV

  energy without entropy =       -6.63167330  energy(sigma->0) =       -6.63167330


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0574
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1281: real time      0.1281
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4246: real time      0.4247

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3806159E-05  (-0.3642679E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.27272E-04    rms(broyden)= 0.27270E-04
  rms(prec ) = 0.56184E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4923
  1.4923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141087
  -Hartree energ DENC   =       -25.72739786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07773816
  PAW double counting   =        17.68072057      -17.72063158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71720370
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167711 eV

  energy without entropy =       -6.63167711  energy(sigma->0) =       -6.63167711


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




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0502: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1343: real time      0.1343
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4290: real time      0.4294

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5972036E-05  (-0.6773153E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.88795E-05    rms(broyden)= 0.88792E-05
  rms(prec ) = 0.25420E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8593
  0.8437  2.8748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141087
  -Hartree energ DENC   =       -25.72689192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766358
  PAW double counting   =        17.68018470      -17.72009397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764278
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168308 eV

  energy without entropy =       -6.63168308  energy(sigma->0) =       -6.63168308


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




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0504: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1334: real time      0.1334
    MIXING:  cpu time      0.1238: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4299: real time      0.4304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2483747E-05  (-0.4230333E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.12113E-04    rms(broyden)= 0.12113E-04
  rms(prec ) = 0.19037E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5985
  4.1782  0.9968  2.6204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141087
  -Hartree energ DENC   =       -25.72664452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762876
  PAW double counting   =        17.68001384      -17.71992254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785841
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168557 eV

  energy without entropy =       -6.63168557  energy(sigma->0) =       -6.63168557


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




--------------------------------------- Iteration     60(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0501: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1741: real time      0.1744

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6669718E-06  (-0.1707175E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141087
  -Hartree energ DENC   =       -25.72680480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765497
  PAW double counting   =        17.68042954      -17.72033973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772351
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168623 eV

  energy without entropy =       -6.63168623  energy(sigma->0) =       -6.63168623


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3920     alpha+bet : -0.0552

 val. band max:       -9.8588617562   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668620329   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6919997233
 Fermi energy:        -9.7835493647

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1669      0.00000
      3       0.0126      0.00000
      4       0.9139      0.00000
      5       0.9180      0.00000
      6       1.3485      0.00000
      7       1.3727      0.00000
      8       1.4041      0.00000
      9       1.8104      0.00000
     10       2.2635      0.00000
     11       2.2688      0.00000
     12       2.6729      0.00000
     13       2.6952      0.00000
     14       2.7283      0.00000
     15       2.8425      0.00000
     16       2.8700      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.003  -0.001
 -4.032  -6.861  -0.011  -0.006  -0.003
 -0.005  -0.011  -0.333   0.005   0.003
 -0.003  -0.006   0.005  -0.340   0.001
 -0.001  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.240   0.129   0.066
 -0.390   0.057  -0.035  -0.019  -0.010
  0.240  -0.035   0.022   0.012   0.006
  0.129  -0.019   0.012   0.006   0.003
  0.066  -0.010   0.006   0.003   0.002


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


    CHARGE:  cpu time      0.1487: real time      0.1487
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1143: real time      0.1143
    FORHAR:  cpu time      0.0161: real time      0.0162
    MIXING:  cpu time      0.1244: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.80260     9.71481     0.87919     3.38254     6.66005     1.82255
  Hartree     7.87017     9.58669     8.26986     0.49405     0.97275     0.26622
  E(xc)      -5.71189    -5.55643    -5.67570     0.04598     0.09053     0.02477
  Local     -15.11642   -24.55732   -17.31470    -2.75481    -5.42405    -1.48436
  n-local    -4.86510    -5.32173    -4.97140    -0.13507    -0.26594    -0.07276
  augment     0.24238     0.21706     0.23651    -0.00750    -0.01478    -0.00404
  Kinetic    19.23060    14.30171    18.08292    -1.45771    -2.87022    -0.78539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14312    -1.60547    -0.48357    -0.43252    -0.85166    -0.23301
  in kB      -0.22931    -2.57225    -0.77477    -0.69297    -1.36451    -0.37332
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.228      -2.556      -0.712      -0.688      -1.397      -0.382

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.434E+01 0.159E+02 0.855E+01   -.466E+01 -.170E+02 -.917E+01   0.910E+00 0.333E+01 0.179E+01   0.439E-05 0.159E-04 0.715E-05
   -.434E+01 -.159E+02 -.855E+01   0.466E+01 0.170E+02 0.917E+01   -.910E+00 -.333E+01 -.179E+01   -.403E-05 -.152E-04 -.665E-05
 -----------------------------------------------------------------------------------------------
   -.323E-08 -.103E-05 -.259E-06   0.000E+00 0.000E+00 0.000E+00   0.403E-07 -.139E-06 0.396E-08   0.360E-06 0.668E-06 0.499E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90047      4.63626      4.80402         0.595068      2.174581      1.171569
      5.09953      5.36374      5.19598        -0.595068     -2.174582     -1.171569
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168623 eV

  energy  without entropy=       -6.63168623  energy(sigma->0) =       -6.63168623
 d Force =-0.4869712E-06[-0.365E-03, 0.364E-03]  d Energy =-0.2447232E-06-0.242E-06
 d Force =-0.8168430E-05[ 0.284E-02,-0.286E-02]  d Ewald  =-0.8170195E-05 0.176E-08
 


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


    POTLOK:  cpu time      0.1590: real time      0.1610


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631686  see above
  kinetic energy EKIN   =         0.025365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.34 K)
  nose potential ES     =        -0.001098
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.6757: real time      2.6825


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0766
    SETDIJ:  cpu time      0.0662: real time      0.0664
     EDDAV:  cpu time      0.0584: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1258: real time      0.1259
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4499: real time      0.4503

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3872245E-05  (-0.1211804E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.20346E-04    rms(broyden)= 0.20270E-04
  rms(prec ) = 0.37741E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141936
  -Hartree energ DENC   =       -25.72658365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762659
  PAW double counting   =        17.68074141      -17.72065162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792022
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168169 eV

  energy without entropy =       -6.63168169  energy(sigma->0) =       -6.63168169


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0577
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1297: real time      0.1297
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4179: real time      0.4180

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1020576E-05  (-0.2584633E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.12541E-04    rms(broyden)= 0.12534E-04
  rms(prec ) = 0.28687E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9644
  0.9644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141936
  -Hartree energ DENC   =       -25.72653653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761804
  PAW double counting   =        17.68055018      -17.72045983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796036
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168271 eV

  energy without entropy =       -6.63168271  energy(sigma->0) =       -6.63168271


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1810: real time      0.1814

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7562676E-06  (-0.4542322E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141936
  -Hartree energ DENC   =       -25.72661131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762812
  PAW double counting   =        17.68061199      -17.72052167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789639
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168347 eV

  energy without entropy =       -6.63168347  energy(sigma->0) =       -6.63168347


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4023     alpha+bet : -0.0552

 val. band max:       -9.8589481930   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1751838417   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6837643513
 Fermi energy:        -9.7836740394

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1752      0.00000
      3       0.0127      0.00000
      4       0.9044      0.00000
      5       0.9141      0.00000
      6       1.3243      0.00000
      7       1.3842      0.00000
      8       1.3887      0.00000
      9       1.8077      0.00000
     10       2.2350      0.00000
     11       2.2594      0.00000
     12       2.6668      0.00000
     13       2.6934      0.00000
     14       2.7133      0.00000
     15       2.8237      0.00000
     16       2.8634      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005  -0.003  -0.001
 -4.032  -6.861  -0.011  -0.006  -0.003
 -0.005  -0.011  -0.333   0.005   0.003
 -0.003  -0.006   0.005  -0.340   0.001
 -0.001  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.242   0.125   0.066
 -0.390   0.057  -0.036  -0.018  -0.010
  0.242  -0.036   0.022   0.011   0.006
  0.125  -0.018   0.011   0.006   0.003
  0.066  -0.010   0.006   0.003   0.002


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


    CHARGE:  cpu time      0.1610: real time      0.1611
    FORLOC:  cpu time      0.0107: real time      0.0107
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1160: real time      0.1160
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1256: real time      0.1256
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.78508     9.95042     0.62608     3.44632     6.48308     1.77401
  Hartree     7.87279     9.62181     8.23215     0.50337     0.94690     0.25913
  E(xc)      -5.71163    -5.55322    -5.67908     0.04685     0.08813     0.02411
  Local     -15.13079   -24.75046   -17.10723    -2.80676    -5.27993    -1.44482
  n-local    -4.86581    -5.33109    -4.96138    -0.13761    -0.25888    -0.07082
  augment     0.24234     0.21654     0.23707    -0.00765    -0.01439    -0.00393
  Kinetic    19.22313    14.20092    18.19125    -1.48520    -2.79397    -0.76447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14530    -1.63534    -0.45140    -0.44069    -0.82905    -0.22680
  in kB      -0.23279    -2.62010    -0.72322    -0.70606    -1.32829    -0.36337
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.232      -2.605      -0.658      -0.702      -1.360      -0.372

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.438E+01 0.160E+02 0.824E+01   -.470E+01 -.172E+02 -.884E+01   0.918E+00 0.336E+01 0.173E+01   -.622E-05 -.220E-04 -.124E-04
   -.438E+01 -.160E+02 -.824E+01   0.470E+01 0.172E+02 0.884E+01   -.918E+00 -.336E+01 -.173E+01   0.561E-05 0.224E-04 0.107E-04
 -----------------------------------------------------------------------------------------------
   0.164E-05 -.644E-06 0.194E-05   0.000E+00 0.000E+00 0.000E+00   0.521E-06 -.480E-06 0.530E-06   -.613E-06 0.462E-06 -.164E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89954      4.63283      4.81101         0.600637      2.195098      1.129766
      5.10046      5.36717      5.18899        -0.600636     -2.195098     -1.129765
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168347 eV

  energy  without entropy=       -6.63168347  energy(sigma->0) =       -6.63168347
 d Force =-0.1238540E-05[-0.369E-03, 0.366E-03]  d Energy =-0.2762372E-05 0.152E-05
 d Force =-0.8481615E-05[ 0.286E-02,-0.288E-02]  d Ewald  =-0.8483437E-05 0.182E-08
 


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


    POTLOK:  cpu time      0.1598: real time      0.1599


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631683  see above
  kinetic energy EKIN   =         0.025568
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.70 K)
  nose potential ES     =        -0.001305
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0854: real time      0.0872
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.8413: real time      1.8454


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0664: real time      0.0666
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1335: real time      0.1335
    MIXING:  cpu time      0.1242: real time      0.1243
    --------------------------------------------
      LOOP:  cpu time      0.4591: real time      0.4595

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5871516E-06  (-0.1174119E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.16039E-04    rms(broyden)= 0.15937E-04
  rms(prec ) = 0.25467E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142811
  -Hartree energ DENC   =       -25.72684688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766275
  PAW double counting   =        17.68120022      -17.72110938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770337
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168213 eV

  energy without entropy =       -6.63168213  energy(sigma->0) =       -6.63168213


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3651948E-06  (-0.1740364E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142811
  -Hartree energ DENC   =       -25.72670661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764135
  PAW double counting   =        17.68105004      -17.72095886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782294
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168249 eV

  energy without entropy =       -6.63168249  energy(sigma->0) =       -6.63168249


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4099     alpha+bet : -0.0552

 val. band max:       -9.8589114701   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1821976307   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6767138394
 Fermi energy:        -9.7836642432

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1822      0.00000
      3       0.0112      0.00000
      4       0.9096      0.00000
      5       0.9162      0.00000
      6       1.3191      0.00000
      7       1.3552      0.00000
      8       1.3903      0.00000
      9       1.7769      0.00000
     10       2.2462      0.00000
     11       2.2528      0.00000
     12       2.6589      0.00000
     13       2.6886      0.00000
     14       2.7283      0.00000
     15       2.8076      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  -0.005  -0.003  -0.001
 -4.032  -6.861  -0.011  -0.005  -0.003
 -0.005  -0.011  -0.333   0.005   0.003
 -0.003  -0.005   0.005  -0.340   0.001
 -0.001  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.245   0.120   0.067
 -0.390   0.057  -0.036  -0.018  -0.010
  0.245  -0.036   0.023   0.011   0.006
  0.120  -0.018   0.011   0.005   0.003
  0.067  -0.010   0.006   0.003   0.002


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


    CHARGE:  cpu time      0.1553: real time      0.1553
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1244: real time      0.1247
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1245: real time      0.1246
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.76798    10.18043     0.37897     3.50858     6.29651     1.72285
  Hartree     7.87535     9.65611     8.19531     0.51246     0.91965     0.25166
  E(xc)      -5.71140    -5.55013    -5.68243     0.04769     0.08559     0.02342
  Local     -15.14481   -24.93904   -16.90468    -2.85746    -5.12798    -1.40315
  n-local    -4.86648    -5.34021    -4.95159    -0.14010    -0.25143    -0.06878
  augment     0.24230     0.21604     0.23762    -0.00779    -0.01397    -0.00383
  Kinetic    19.21582    14.10245    18.29705    -1.51204    -2.71354    -0.74242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14747    -1.66460    -0.42000    -0.44866    -0.80517    -0.22025
  in kB      -0.23627    -2.66698    -0.67292    -0.71884    -1.29002    -0.35288
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.235      -2.652      -0.606      -0.715      -1.321      -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
 -----------------------------------------------------------------------------------------------
   0.442E+01 0.162E+02 0.793E+01   -.474E+01 -.173E+02 -.851E+01   0.927E+00 0.339E+01 0.166E+01   -.369E-05 -.126E-04 -.642E-05
   -.442E+01 -.162E+02 -.793E+01   0.474E+01 0.173E+02 0.851E+01   -.927E+00 -.339E+01 -.166E+01   0.584E-05 0.140E-04 0.102E-04
 -----------------------------------------------------------------------------------------------
   -.465E-05 -.151E-05 -.627E-05   0.000E+00 0.000E+00 0.000E+00   -.101E-05 0.503E-06 -.141E-05   0.215E-05 0.145E-05 0.378E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89864      4.62952      4.81809         0.606006      2.214922      1.087403
      5.10136      5.37048      5.18191        -0.606010     -2.214921     -1.087407
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000000     -0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168249 eV

  energy  without entropy=       -6.63168249  energy(sigma->0) =       -6.63168249
 d Force =-0.1822208E-05[-0.372E-03, 0.369E-03]  d Energy =-0.9782243E-06-0.844E-06
 d Force =-0.8748215E-05[ 0.289E-02,-0.291E-02]  d Ewald  =-0.8750087E-05 0.187E-08
 


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


    POTLOK:  cpu time      0.1588: real time      0.1588


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631682  see above
  kinetic energy EKIN   =         0.025776
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.12 K)
  nose potential ES     =        -0.001517
  nose kinetic   EPS    =         0.000054
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0769: real time      0.0776
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.4103: real time      1.4131


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0769
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1296: real time      0.1296
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4519: real time      0.4521

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3615534E-05  (-0.1246424E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373272 magnetization 

 Broyden mixing:
  rms(total) = 0.33448E-04    rms(broyden)= 0.33392E-04
  rms(prec ) = 0.45950E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143707
  -Hartree energ DENC   =       -25.72651501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761639
  PAW double counting   =        17.68144108      -17.72134882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71799566
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167851 eV

  energy without entropy =       -6.63167851  energy(sigma->0) =       -6.63167851


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0592
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0441: real time      0.0441
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1675: real time      0.1696

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8983368E-06  (-0.2764703E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143707
  -Hartree energ DENC   =       -25.72672544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764735
  PAW double counting   =        17.68182556      -17.72173459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781579
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167941 eV

  energy without entropy =       -6.63167941  energy(sigma->0) =       -6.63167941


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4110     alpha+bet : -0.0552

 val. band max:       -9.8589078950   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1826761751   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6762317200
 Fermi energy:        -9.7836742376

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1827      0.00000
      3       0.0111      0.00000
      4       0.9105      0.00000
      5       0.9182      0.00000
      6       1.3223      0.00000
      7       1.3540      0.00000
      8       1.3851      0.00000
      9       1.7717      0.00000
     10       2.2408      0.00000
     11       2.2491      0.00000
     12       2.6571      0.00000
     13       2.6883      0.00000
     14       2.7317      0.00000
     15       2.8108      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  -0.005  -0.003  -0.002
 -4.032  -6.861  -0.011  -0.005  -0.003
 -0.005  -0.011  -0.332   0.005   0.003
 -0.003  -0.005   0.005  -0.340   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.247   0.115   0.068
 -0.390   0.057  -0.036  -0.017  -0.010
  0.247  -0.036   0.023   0.011   0.006
  0.115  -0.017   0.011   0.005   0.003
  0.068  -0.010   0.006   0.003   0.002


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


    CHARGE:  cpu time      0.1422: real time      0.1422
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1145: real time      0.1146
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1217: real time      0.1217
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.75133    10.40449     0.13828     3.56921     6.10049     1.66911
  Hartree     7.87784     9.68952     8.15945     0.52132     0.89102     0.24381
  E(xc)      -5.71119    -5.54711    -5.68568     0.04852     0.08293     0.02269
  Local     -15.15846   -25.12272   -16.70739    -2.90685    -4.96835    -1.35939
  n-local    -4.86715    -5.34910    -4.94205    -0.14253    -0.24360    -0.06663
  augment     0.24227     0.21555     0.23813    -0.00792    -0.01354    -0.00371
  Kinetic    19.20874    14.00659    18.40010    -1.53818    -2.62907    -0.71926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14953    -1.69305    -0.38941    -0.45643    -0.78013    -0.21338
  in kB      -0.23958    -2.71257    -0.62391    -0.73128    -1.24990    -0.34186
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.239      -2.699      -0.556      -0.728      -1.280      -0.350

 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
 -----------------------------------------------------------------------------------------------
   0.446E+01 0.163E+02 0.762E+01   -.478E+01 -.175E+02 -.817E+01   0.935E+00 0.342E+01 0.160E+01   -.183E-05 -.172E-04 -.501E-05
   -.446E+01 -.163E+02 -.762E+01   0.478E+01 0.175E+02 0.817E+01   -.935E+00 -.342E+01 -.160E+01   0.785E-05 0.130E-04 0.505E-05
 -----------------------------------------------------------------------------------------------
   -.243E-05 0.371E-05 0.101E-05   0.000E+00 0.000E+00 0.000E+00   -.311E-06 0.629E-06 -.516E-07   0.602E-05 -.416E-05 0.451E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89777      4.62632      4.82526         0.611209      2.234105      1.044537
      5.10223      5.37368      5.17474        -0.611205     -2.234105     -1.044536
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167941 eV

  energy  without entropy=       -6.63167941  energy(sigma->0) =       -6.63167941
 d Force =-0.2187411E-05[-0.376E-03, 0.371E-03]  d Energy =-0.3082392E-05 0.895E-06
 d Force =-0.8965408E-05[ 0.291E-02,-0.293E-02]  d Ewald  =-0.8967322E-05 0.191E-08
 


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


    POTLOK:  cpu time      0.1609: real time      0.1609


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631679  see above
  kinetic energy EKIN   =         0.025987
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.57 K)
  nose potential ES     =        -0.001730
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0758: real time      0.0758
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3791: real time      1.3827


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0780
    SETDIJ:  cpu time      0.0675: real time      0.0677
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1302: real time      0.1303
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4572: real time      0.4576

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2483041E-05  (-0.8452420E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.19413E-04    rms(broyden)= 0.19322E-04
  rms(prec ) = 0.32628E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144621
  -Hartree energ DENC   =       -25.72687576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767340
  PAW double counting   =        17.68287895      -17.72278975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71769550
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167603 eV

  energy without entropy =       -6.63167603  energy(sigma->0) =       -6.63167603


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0574
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1665: real time      0.1666

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4533045E-06  (-0.4802711E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144621
  -Hartree energ DENC   =       -25.72677728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765786
  PAW double counting   =        17.68266660      -17.72257673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777956
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167648 eV

  energy without entropy =       -6.63167648  energy(sigma->0) =       -6.63167648


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4115     alpha+bet : -0.0552

 val. band max:       -9.8588897816   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1829450996   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6759446820
 Fermi energy:        -9.7837265533

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1829      0.00000
      3       0.0118      0.00000
      4       0.9100      0.00000
      5       0.9164      0.00000
      6       1.3362      0.00000
      7       1.3541      0.00000
      8       1.3675      0.00000
      9       1.7834      0.00000
     10       2.2260      0.00000
     11       2.2399      0.00000
     12       2.6642      0.00000
     13       2.6875      0.00000
     14       2.7249      0.00000
     15       2.8269      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  -0.006  -0.002  -0.002
 -4.032  -6.861  -0.011  -0.005  -0.003
 -0.006  -0.011  -0.332   0.005   0.003
 -0.002  -0.005   0.005  -0.340   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.249   0.111   0.068
 -0.390   0.057  -0.037  -0.016  -0.010
  0.249  -0.037   0.023   0.010   0.006
  0.111  -0.016   0.010   0.005   0.003
  0.068  -0.010   0.006   0.003   0.002


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


    CHARGE:  cpu time      0.1505: real time      0.1505
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1123: real time      0.1125
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1214: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.73516    10.62217    -0.09557     3.62811     5.89519     1.61284
  Hartree     7.88023     9.72194     8.12458     0.52992     0.86103     0.23559
  E(xc)      -5.71099    -5.54419    -5.68885     0.04932     0.08014     0.02192
  Local     -15.17171   -25.30112   -16.51569    -2.95481    -4.80114    -1.31355
  n-local    -4.86777    -5.35772    -4.93277    -0.14488    -0.23540    -0.06438
  augment     0.24223     0.21507     0.23863    -0.00805    -0.01308    -0.00358
  Kinetic    19.20175    13.91339    18.50010    -1.56355    -2.54059    -0.69501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15168    -1.72072    -0.35983    -0.46394    -0.75386    -0.20617
  in kB      -0.24301    -2.75690    -0.57651    -0.74332    -1.20781    -0.33031
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.242      -2.744      -0.506      -0.740      -1.238      -0.338

 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
 -----------------------------------------------------------------------------------------------
   0.450E+01 0.164E+02 0.730E+01   -.482E+01 -.176E+02 -.783E+01   0.942E+00 0.344E+01 0.153E+01   0.630E-05 0.101E-04 0.123E-04
   -.450E+01 -.164E+02 -.730E+01   0.482E+01 0.176E+02 0.783E+01   -.942E+00 -.344E+01 -.153E+01   -.128E-05 -.122E-04 -.123E-04
 -----------------------------------------------------------------------------------------------
   -.407E-05 0.332E-05 0.114E-05   0.000E+00 0.000E+00 0.000E+00   -.181E-05 0.546E-06 0.220E-06   0.501E-05 -.215E-05 0.565E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89693      4.62323      4.83252         0.616181      2.252503      1.001099
      5.10307      5.37677      5.16748        -0.616181     -2.252501     -1.001098
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167648 eV

  energy  without entropy=       -6.63167648  energy(sigma->0) =       -6.63167648
 d Force =-0.2321756E-05[-0.379E-03, 0.374E-03]  d Energy =-0.2928073E-05 0.606E-06
 d Force =-0.9130539E-05[ 0.294E-02,-0.295E-02]  d Ewald  =-0.9132488E-05 0.195E-08
 


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


    POTLOK:  cpu time      0.1573: real time      0.1573


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631676  see above
  kinetic energy EKIN   =         0.026198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.01 K)
  nose potential ES     =        -0.001941
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0800: real time      0.0800
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3885: real time      1.3926


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1223: real time      0.1224
    MIXING:  cpu time      0.1207: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4372: real time      0.4376

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2831480E-05  (-0.6791912E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.87966E-05    rms(broyden)= 0.85825E-05
  rms(prec ) = 0.25687E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145545
  -Hartree energ DENC   =       -25.72665220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764052
  PAW double counting   =        17.68313951      -17.72304931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789359
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167320 eV

  energy without entropy =       -6.63167320  energy(sigma->0) =       -6.63167320


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5239146E-06  (-0.2304891E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145545
  -Hartree energ DENC   =       -25.72666351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764098
  PAW double counting   =        17.68315044      -17.72306012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788339
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167372 eV

  energy without entropy =       -6.63167372  energy(sigma->0) =       -6.63167372


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4078     alpha+bet : -0.0552

 val. band max:       -9.8589416933   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1798028034   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6791388899
 Fermi energy:        -9.7836804423

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1798      0.00000
      3       0.0123      0.00000
      4       0.9091      0.00000
      5       0.9132      0.00000
      6       1.3453      0.00000
      7       1.3498      0.00000
      8       1.3799      0.00000
      9       1.7958      0.00000
     10       2.2192      0.00000
     11       2.2441      0.00000
     12       2.6678      0.00000
     13       2.6863      0.00000
     14       2.7172      0.00000
     15       2.8254      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  -0.006  -0.002  -0.002
 -4.032  -6.861  -0.011  -0.005  -0.003
 -0.006  -0.011  -0.332   0.004   0.003
 -0.002  -0.005   0.004  -0.341   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.251   0.106   0.069
 -0.390   0.057  -0.037  -0.016  -0.010
  0.251  -0.037   0.024   0.010   0.006
  0.106  -0.016   0.010   0.004   0.003
  0.069  -0.010   0.006   0.003   0.002


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


    CHARGE:  cpu time      0.1433: real time      0.1433
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1120: real time      0.1121
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1223: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.71950    10.83309    -0.32214     3.68517     5.68079     1.55409
  Hartree     7.88257     9.75337     8.09082     0.53825     0.82972     0.22701
  E(xc)      -5.71076    -5.54132    -5.69189     0.05009     0.07722     0.02112
  Local     -15.18455   -25.47402   -16.32998    -3.00128    -4.62654    -1.26570
  n-local    -4.86840    -5.36609    -4.92380    -0.14716    -0.22685    -0.06203
  augment     0.24220     0.21460     0.23912    -0.00819    -0.01261    -0.00345
  Kinetic    19.19507    13.82316    18.59707    -1.58814    -2.44821    -0.66969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15362    -1.74746    -0.33106    -0.47125    -0.72647    -0.19865
  in kB      -0.24613    -2.79975    -0.53041    -0.75503    -1.16393    -0.31827
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.245      -2.788      -0.459      -0.752      -1.193      -0.326

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.453E+01 0.166E+02 0.698E+01   -.486E+01 -.178E+02 -.749E+01   0.950E+00 0.347E+01 0.146E+01   -.349E-05 -.113E-04 0.109E-05
   -.453E+01 -.166E+02 -.698E+01   0.486E+01 0.178E+02 0.749E+01   -.950E+00 -.347E+01 -.146E+01   0.352E-06 0.152E-04 -.146E-05
 -----------------------------------------------------------------------------------------------
   0.343E-05 -.631E-05 0.444E-06   0.000E+00 0.000E+00 0.000E+00   0.129E-05 -.951E-06 0.475E-06   -.314E-05 0.390E-05 -.374E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89613      4.62027      4.83987         0.620975      2.270268      0.957186
      5.10387      5.37973      5.16013        -0.620974     -2.270271     -0.957186
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000003      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167372 eV

  energy  without entropy=       -6.63167372  energy(sigma->0) =       -6.63167372
 d Force =-0.2294758E-05[-0.382E-03, 0.377E-03]  d Energy =-0.2760870E-05 0.466E-06
 d Force =-0.9241090E-05[ 0.296E-02,-0.298E-02]  d Ewald  =-0.9243062E-05 0.197E-08
 


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


    POTLOK:  cpu time      0.1578: real time      0.1578


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631674  see above
  kinetic energy EKIN   =         0.026404
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.40 K)
  nose potential ES     =        -0.002146
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0784: real time      0.0787
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3603: real time      1.3625


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1281: real time      0.1281
    MIXING:  cpu time      0.1189: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4327: real time      0.4346

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2949323E-06  (-0.5359087E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.75472E-05    rms(broyden)= 0.72981E-05
  rms(prec ) = 0.12622E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146476
  -Hartree energ DENC   =       -25.72672990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764045
  PAW double counting   =        17.68373579      -17.72364488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782614
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167349 eV

  energy without entropy =       -6.63167349  energy(sigma->0) =       -6.63167349


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1234450E-06  (-0.1452513E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146476
  -Hartree energ DENC   =       -25.72672138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763931
  PAW double counting   =        17.68370961      -17.72361878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783356
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167362 eV

  energy without entropy =       -6.63167362  energy(sigma->0) =       -6.63167362


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3921     alpha+bet : -0.0552

 val. band max:       -9.8589167792   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670808987   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6918358806
 Fermi energy:        -9.7836020220

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1671      0.00000
      3       0.0127      0.00000
      4       0.9122      0.00000
      5       0.9180      0.00000
      6       1.3547      0.00000
      7       1.3723      0.00000
      8       1.4012      0.00000
      9       1.8055      0.00000
     10       2.2619      0.00000
     11       2.2650      0.00000
     12       2.6680      0.00000
     13       2.6931      0.00000
     14       2.7290      0.00000
     15       2.8536      0.00000
     16       2.8703      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006  -0.002  -0.002
 -4.032  -6.861  -0.011  -0.005  -0.003
 -0.006  -0.011  -0.332   0.004   0.003
 -0.002  -0.005   0.004  -0.341   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.253   0.101   0.069
 -0.390   0.057  -0.037  -0.015  -0.010
  0.253  -0.037   0.024   0.010   0.007
  0.101  -0.015   0.010   0.004   0.003
  0.069  -0.010   0.007   0.003   0.002


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


    CHARGE:  cpu time      0.1455: real time      0.1455
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1223: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.70437    11.03682    -0.54098     3.74028     5.45753     1.49293
  Hartree     7.88482     9.78373     8.05821     0.54630     0.79711     0.21807
  E(xc)      -5.71055    -5.53857    -5.69485     0.05084     0.07419     0.02029
  Local     -15.19694   -25.64102   -16.15059    -3.04616    -4.44471    -1.21589
  n-local    -4.86899    -5.37417    -4.91512    -0.14936    -0.21793    -0.05958
  augment     0.24217     0.21414     0.23959    -0.00831    -0.01211    -0.00331
  Kinetic    19.18860    13.73597    18.69071    -1.61189    -2.35198    -0.64333
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15553    -1.77335    -0.30329    -0.47831    -0.69790    -0.19082
  in kB      -0.24919    -2.84122    -0.48592    -0.76633    -1.11816    -0.30573
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.248      -2.831      -0.412      -0.763      -1.146      -0.313

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.456E+01 0.167E+02 0.666E+01   -.490E+01 -.179E+02 -.714E+01   0.957E+00 0.350E+01 0.140E+01   -.146E-05 -.117E-04 -.926E-05
   -.456E+01 -.167E+02 -.666E+01   0.490E+01 0.179E+02 0.714E+01   -.957E+00 -.350E+01 -.140E+01   0.292E-05 0.289E-05 0.720E-05
 -----------------------------------------------------------------------------------------------
   -.239E-07 0.115E-04 0.290E-05   0.000E+00 0.000E+00 0.000E+00   -.654E-06 0.135E-05 -.189E-06   0.146E-05 -.883E-05 -.206E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89535      4.61743      4.84731         0.625570      2.287295      0.912784
      5.10465      5.38257      5.15269        -0.625569     -2.287291     -0.912783
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167362 eV

  energy  without entropy=       -6.63167362  energy(sigma->0) =       -6.63167362
 d Force =-0.1985954E-05[-0.384E-03, 0.380E-03]  d Energy =-0.1055374E-06-0.188E-05
 d Force =-0.9294956E-05[ 0.298E-02,-0.300E-02]  d Ewald  =-0.9306851E-05 0.119E-07
 


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


    POTLOK:  cpu time      0.1566: real time      0.1566


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631674  see above
  kinetic energy EKIN   =         0.026603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.71 K)
  nose potential ES     =        -0.002342
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0780: real time      0.0780
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3569: real time      1.3604


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0774
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0439: real time      0.0439
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1326: real time      0.1326
    MIXING:  cpu time      0.1221: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4433: real time      0.4437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3167657E-05  (-0.5436464E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.12108E-04    rms(broyden)= 0.11950E-04
  rms(prec ) = 0.33391E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147405
  -Hartree energ DENC   =       -25.72680587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764448
  PAW double counting   =        17.68414422      -17.72405332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776031
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167032 eV

  energy without entropy =       -6.63167032  energy(sigma->0) =       -6.63167032


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1727: real time      0.1728

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3838897E-06  (-0.3862933E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147405
  -Hartree energ DENC   =       -25.72684377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765116
  PAW double counting   =        17.68419858      -17.72410799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772917
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167071 eV

  energy without entropy =       -6.63167071  energy(sigma->0) =       -6.63167071


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3993     alpha+bet : -0.0552

 val. band max:       -9.8588645848   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1735267478   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6853378370
 Fermi energy:        -9.7835925230

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1735      0.00000
      3       0.0131      0.00000
      4       0.9110      0.00000
      5       0.9148      0.00000
      6       1.3370      0.00000
      7       1.3627      0.00000
      8       1.4017      0.00000
      9       1.7902      0.00000
     10       2.2564      0.00000
     11       2.2699      0.00000
     12       2.6681      0.00000
     13       2.6919      0.00000
     14       2.7271      0.00000
     15       2.8269      0.00000
     16       2.8632      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006  -0.002  -0.002
 -4.032  -6.861  -0.011  -0.004  -0.003
 -0.006  -0.011  -0.332   0.004   0.003
 -0.002  -0.004   0.004  -0.341   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.254   0.096   0.070
 -0.390   0.057  -0.037  -0.014  -0.010
  0.254  -0.037   0.024   0.009   0.007
  0.096  -0.014   0.009   0.003   0.003
  0.070  -0.010   0.007   0.003   0.002


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


    CHARGE:  cpu time      0.1442: real time      0.1442
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1214: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.68982    11.23294    -0.75165     3.79332     5.22569     1.42942
  Hartree     7.88698     9.81295     8.02680     0.55404     0.76325     0.20880
  E(xc)      -5.71037    -5.53594    -5.69771     0.05156     0.07104     0.01943
  Local     -15.20886   -25.80176   -15.97790    -3.08935    -4.25589    -1.16417
  n-local    -4.86957    -5.38195    -4.90677    -0.15148    -0.20868    -0.05704
  augment     0.24214     0.21369     0.24007    -0.00843    -0.01159    -0.00317
  Kinetic    19.18236    13.65203    18.78084    -1.63475    -2.25207    -0.61597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15740    -1.79829    -0.27657    -0.48509    -0.66825    -0.18270
  in kB      -0.25218    -2.88117    -0.44311    -0.77720    -1.07065    -0.29271
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.251      -2.871      -0.368      -0.775      -1.098      -0.300

 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
 -----------------------------------------------------------------------------------------------
   0.460E+01 0.168E+02 0.633E+01   -.493E+01 -.180E+02 -.679E+01   0.963E+00 0.352E+01 0.133E+01   0.223E-05 0.134E-04 -.535E-05
   -.460E+01 -.168E+02 -.633E+01   0.493E+01 0.180E+02 0.679E+01   -.963E+00 -.352E+01 -.133E+01   -.204E-05 -.115E-04 0.543E-05
 -----------------------------------------------------------------------------------------------
   -.836E-06 -.160E-05 -.185E-05   0.000E+00 0.000E+00 0.000E+00   -.601E-07 0.607E-07 -.433E-06   0.193E-06 0.187E-05 0.782E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89462      4.61472      4.85482         0.629964      2.303532      0.867887
      5.10538      5.38528      5.14518        -0.629965     -2.303531     -0.867889
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167071 eV

  energy  without entropy=       -6.63167071  energy(sigma->0) =       -6.63167071
 d Force =-0.1431400E-05[-0.386E-03, 0.383E-03]  d Energy =-0.2907213E-05 0.148E-05
 d Force =-0.9290231E-05[ 0.300E-02,-0.302E-02]  d Ewald  =-0.9292216E-05 0.199E-08
 


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


    POTLOK:  cpu time      0.1574: real time      0.1574


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631671  see above
  kinetic energy EKIN   =         0.026791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.90 K)
  nose potential ES     =        -0.002526
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0794: real time      0.0797
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.3767: real time      1.3807


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1318: real time      0.1318
    MIXING:  cpu time      0.1223: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4477: real time      0.4479

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1926380E-05  (-0.5776284E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.13840E-04    rms(broyden)= 0.13684E-04
  rms(prec ) = 0.42035E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148328
  -Hartree energ DENC   =       -25.72696453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766679
  PAW double counting   =        17.68450115      -17.72441106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71763044
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166840 eV

  energy without entropy =       -6.63166840  energy(sigma->0) =       -6.63166840


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0577
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1744: real time      0.1746

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5145934E-06  (-0.2099739E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148328
  -Hartree energ DENC   =       -25.72689449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765750
  PAW double counting   =        17.68443869      -17.72434829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71769202
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166891 eV

  energy without entropy =       -6.63166891  energy(sigma->0) =       -6.63166891


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4068     alpha+bet : -0.0552

 val. band max:       -9.8588460077   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1799549737   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6788910340
 Fermi energy:        -9.7836388679

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1800      0.00000
      3       0.0132      0.00000
      4       0.9093      0.00000
      5       0.9125      0.00000
      6       1.3224      0.00000
      7       1.3532      0.00000
      8       1.3973      0.00000
      9       1.7826      0.00000
     10       2.2482      0.00000
     11       2.2663      0.00000
     12       2.6698      0.00000
     13       2.6892      0.00000
     14       2.7251      0.00000
     15       2.8045      0.00000
     16       2.8522      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006  -0.002  -0.002
 -4.032  -6.861  -0.011  -0.004  -0.003
 -0.006  -0.011  -0.332   0.004   0.003
 -0.002  -0.004   0.004  -0.341   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.256   0.091   0.070
 -0.390   0.057  -0.038  -0.013  -0.010
  0.256  -0.038   0.025   0.009   0.007
  0.091  -0.013   0.009   0.003   0.002
  0.070  -0.010   0.007   0.002   0.002


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


    CHARGE:  cpu time      0.1435: real time      0.1436
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1150: real time      0.1150
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1232: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.67586    11.42104    -0.95370     3.84419     4.98556     1.36367
  Hartree     7.88905     9.84097     7.99669     0.56147     0.72818     0.19919
  E(xc)      -5.71019    -5.53341    -5.70044     0.05225     0.06777     0.01854
  Local     -15.22030   -25.95593   -15.81228    -3.13078    -4.06033    -1.11061
  n-local    -4.87012    -5.38940    -4.89875    -0.15352    -0.19909    -0.05441
  augment     0.24211     0.21326     0.24054    -0.00853    -0.01106    -0.00302
  Kinetic    19.17636    13.57153    18.86728    -1.65668    -2.14858    -0.58763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15920    -1.82220    -0.25092    -0.49159    -0.63754    -0.17428
  in kB      -0.25507    -2.91949    -0.40202    -0.78762    -1.02146    -0.27923
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.254      -2.911      -0.325      -0.785      -1.048      -0.286

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

  length of vectors
    10.000000000 10.000000000 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 0.169E+02 0.600E+01   -.496E+01 -.181E+02 -.644E+01   0.970E+00 0.355E+01 0.126E+01   0.247E-05 0.217E-04 0.171E-05
   -.463E+01 -.169E+02 -.600E+01   0.496E+01 0.181E+02 0.644E+01   -.970E+00 -.355E+01 -.126E+01   -.581E-05 -.204E-04 -.199E-05
 -----------------------------------------------------------------------------------------------
   0.191E-05 -.242E-05 0.557E-06   0.000E+00 0.000E+00 0.000E+00   0.593E-06 -.693E-06 0.368E-06   -.334E-05 0.131E-05 -.282E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89392      4.61213      4.86242         0.634147      2.318953      0.822495
      5.10608      5.38787      5.13758        -0.634148     -2.318954     -0.822495
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166891 eV

  energy  without entropy=       -6.63166891  energy(sigma->0) =       -6.63166891
 d Force =-0.9455861E-06[-0.388E-03, 0.387E-03]  d Energy =-0.1795676E-05 0.850E-06
 d Force =-0.9225448E-05[ 0.302E-02,-0.304E-02]  d Ewald  =-0.9227422E-05 0.197E-08
 


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


    POTLOK:  cpu time      0.1557: real time      0.1557


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631669  see above
  kinetic energy EKIN   =         0.026965
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.91 K)
  nose potential ES     =        -0.002694
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0813: real time      0.0814
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      1.3842: real time      1.3863


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1302: real time      0.1322
    MIXING:  cpu time      0.1188: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4369: real time      0.4391

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1300266E-05  (-0.6278614E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.81784E-05    rms(broyden)= 0.79195E-05
  rms(prec ) = 0.14773E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149238
  -Hartree energ DENC   =       -25.72669370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763604
  PAW double counting   =        17.68456603      -17.72447490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788198
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166970 eV

  energy without entropy =       -6.63166970  energy(sigma->0) =       -6.63166970


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0572
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1808

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2303995E-06  (-0.5385132E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149238
  -Hartree energ DENC   =       -25.72672421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764051
  PAW double counting   =        17.68460866      -17.72451779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785591
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166993 eV

  energy without entropy =       -6.63166993  energy(sigma->0) =       -6.63166993


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4029     alpha+bet : -0.0552

 val. band max:       -9.8589279534   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1759468374   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6829811160
 Fermi energy:        -9.7836712215

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1759      0.00000
      3       0.0132      0.00000
      4       0.9101      0.00000
      5       0.9144      0.00000
      6       1.3196      0.00000
      7       1.3658      0.00000
      8       1.4003      0.00000
      9       1.7953      0.00000
     10       2.2528      0.00000
     11       2.2644      0.00000
     12       2.6743      0.00000
     13       2.6903      0.00000
     14       2.7262      0.00000
     15       2.8053      0.00000
     16       2.8605      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006  -0.002  -0.002
 -4.032  -6.861  -0.012  -0.004  -0.003
 -0.006  -0.012  -0.331   0.004   0.003
 -0.002  -0.004   0.004  -0.341   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.258   0.086   0.070
 -0.390   0.057  -0.038  -0.013  -0.010
  0.258  -0.038   0.025   0.008   0.007
  0.086  -0.013   0.008   0.003   0.002
  0.070  -0.010   0.007   0.002   0.002


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


    CHARGE:  cpu time      0.1530: real time      0.1530
    FORLOC:  cpu time      0.0115: real time      0.0115
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1211: real time      0.1211
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.66253    11.60070    -1.14668     3.89277     4.73750     1.29575
  Hartree     7.89106     9.86778     7.96794     0.56857     0.69195     0.18927
  E(xc)      -5.70998    -5.53096    -5.70302     0.05292     0.06440     0.01761
  Local     -15.23125   -26.10325   -15.65410    -3.17035    -3.85831    -1.05530
  n-local    -4.87065    -5.39654    -4.89111    -0.15546    -0.18919    -0.05170
  augment     0.24208     0.21285     0.24098    -0.00863    -0.01051    -0.00287
  Kinetic    19.17070    13.49466    18.94994    -1.67763    -2.04168    -0.55836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16083    -1.84501    -0.22631    -0.49782    -0.60584    -0.16559
  in kB      -0.25768    -2.95604    -0.36258    -0.79759    -0.97066    -0.26531
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.257      -2.948      -0.284      -0.795      -0.996      -0.272

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.466E+01 0.170E+02 0.567E+01   -.499E+01 -.183E+02 -.608E+01   0.976E+00 0.357E+01 0.119E+01   -.259E-05 -.121E-04 -.359E-05
   -.466E+01 -.170E+02 -.567E+01   0.499E+01 0.183E+02 0.608E+01   -.976E+00 -.357E+01 -.119E+01   0.553E-05 0.112E-04 0.337E-05
 -----------------------------------------------------------------------------------------------
   -.156E-05 0.146E-05 0.305E-06   0.000E+00 0.000E+00 0.000E+00   -.475E-06 0.433E-06 -.165E-06   0.294E-05 -.840E-06 -.218E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89325      4.60968      4.87009         0.638134      2.333643      0.776645
      5.10675      5.39032      5.12991        -0.638133     -2.333642     -0.776645
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166993 eV

  energy  without entropy=       -6.63166993  energy(sigma->0) =       -6.63166993
 d Force =-0.9103800E-06[-0.391E-03, 0.389E-03]  d Energy = 0.1016072E-05-0.193E-05
 d Force =-0.9099802E-05[ 0.304E-02,-0.306E-02]  d Ewald  =-0.9101748E-05 0.195E-08
 


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


    POTLOK:  cpu time      0.1572: real time      0.1575


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631670  see above
  kinetic energy EKIN   =         0.027121
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.72 K)
  nose potential ES     =        -0.002844
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0005: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3814: real time      1.3854


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0781
    SETDIJ:  cpu time      0.0675: real time      0.0675
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1242: real time      0.1243
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4497: real time      0.4499

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3507308E-05  (-0.6740366E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.16815E-04    rms(broyden)= 0.16699E-04
  rms(prec ) = 0.35056E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150129
  -Hartree energ DENC   =       -25.72669352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764980
  PAW double counting   =        17.68472442      -17.72463447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790014
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166619 eV

  energy without entropy =       -6.63166619  energy(sigma->0) =       -6.63166619


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0432: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1654: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4644975E-06  (-0.1225246E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150129
  -Hartree energ DENC   =       -25.72660827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763536
  PAW double counting   =        17.68455775      -17.72446723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71797198
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166666 eV

  energy without entropy =       -6.63166666  energy(sigma->0) =       -6.63166666


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4141     alpha+bet : -0.0552

 val. band max:       -9.8589859922   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1855903707   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6733956214
 Fermi energy:        -9.7838196245

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1856      0.00000
      3       0.0121      0.00000
      4       0.9084      0.00000
      5       0.9117      0.00000
      6       1.3332      0.00000
      7       1.3512      0.00000
      8       1.3665      0.00000
      9       1.7880      0.00000
     10       2.2144      0.00000
     11       2.2366      0.00000
     12       2.6659      0.00000
     13       2.6834      0.00000
     14       2.7175      0.00000
     15       2.8249      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  -0.006  -0.002  -0.002
 -4.032  -6.861  -0.012  -0.004  -0.003
 -0.006  -0.012  -0.331   0.003   0.003
 -0.002  -0.004   0.003  -0.341   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.259   0.081   0.071
 -0.390   0.057  -0.038  -0.012  -0.010
  0.259  -0.038   0.025   0.008   0.007
  0.081  -0.012   0.008   0.002   0.002
  0.071  -0.010   0.007   0.002   0.002


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


    CHARGE:  cpu time      0.1529: real time      0.1531
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1216: real time      0.1216
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.64985    11.77151    -1.33015     3.93896     4.48190     1.22578
  Hartree     7.89296     9.89325     7.94060     0.57531     0.65461     0.17905
  E(xc)      -5.70981    -5.52865    -5.70549     0.05354     0.06093     0.01666
  Local     -15.24165   -26.24328   -15.50371    -3.20797    -3.65015    -0.99831
  n-local    -4.87116    -5.40332    -4.88384    -0.15730    -0.17898    -0.04890
  augment     0.24205     0.21246     0.24139    -0.00874    -0.00994    -0.00272
  Kinetic    19.16530    13.42157    19.02850    -1.69753    -1.93153    -0.52821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16242    -1.86671    -0.20296    -0.50373    -0.57316    -0.15665
  in kB      -0.26022    -2.99081    -0.32518    -0.80706    -0.91830    -0.25097
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.260      -2.984      -0.246      -0.805      -0.942      -0.257

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.468E+01 0.171E+02 0.533E+01   -.502E+01 -.184E+02 -.572E+01   0.982E+00 0.359E+01 0.112E+01   -.550E-05 -.222E-04 -.165E-05
   -.468E+01 -.171E+02 -.533E+01   0.502E+01 0.184E+02 0.572E+01   -.982E+00 -.359E+01 -.112E+01   0.555E-05 0.240E-04 0.245E-05
 -----------------------------------------------------------------------------------------------
   -.946E-06 -.274E-05 -.450E-06   0.000E+00 0.000E+00 0.000E+00   -.149E-06 -.276E-06 0.139E-06   0.424E-07 0.176E-05 0.800E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89262      4.60736      4.87782         0.641881      2.347509      0.730364
      5.10738      5.39264      5.12218        -0.641882     -2.347510     -0.730364
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166666 eV

  energy  without entropy=       -6.63166666  energy(sigma->0) =       -6.63166666
 d Force =-0.1333631E-05[-0.394E-03, 0.391E-03]  d Energy =-0.3273210E-05 0.194E-05
 d Force =-0.8912932E-05[ 0.306E-02,-0.308E-02]  d Ewald  =-0.8914842E-05 0.191E-08
 


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


    POTLOK:  cpu time      0.1613: real time      0.1613


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631667  see above
  kinetic energy EKIN   =         0.027255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.28 K)
  nose potential ES     =        -0.002973
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0745: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0112: real time      0.0112
     LOOP+:  cpu time      1.3847: real time      1.3883


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0776
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1300: real time      0.1303
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4460: real time      0.4464

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7657165E-05  (-0.5855035E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.20285E-04    rms(broyden)= 0.20181E-04
  rms(prec ) = 0.66416E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150996
  -Hartree energ DENC   =       -25.72643909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762714
  PAW double counting   =        17.68427205      -17.72418141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71813362
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165853 eV

  energy without entropy =       -6.63165853  energy(sigma->0) =       -6.63165853


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1339: real time      0.1339
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4237: real time      0.4239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1305211E-05  (-0.1845546E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.14151E-04    rms(broyden)= 0.14143E-04
  rms(prec ) = 0.56790E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1137
  1.1137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150996
  -Hartree energ DENC   =       -25.72657215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764344
  PAW double counting   =        17.68442687      -17.72433661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71801777
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165984 eV

  energy without entropy =       -6.63165984  energy(sigma->0) =       -6.63165984


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1345: real time      0.1348
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4388: real time      0.4393

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2389668E-05  (-0.1034056E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.95399E-05    rms(broyden)= 0.95391E-05
  rms(prec ) = 0.42026E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1454
  1.0568  3.2340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150996
  -Hartree energ DENC   =       -25.72663366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764512
  PAW double counting   =        17.68437488      -17.72428459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796037
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166223 eV

  energy without entropy =       -6.63166223  energy(sigma->0) =       -6.63166223


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1256: real time      0.1276
    MIXING:  cpu time      0.1242: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4229: real time      0.4249

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4650069E-05  (-0.1246675E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.78141E-05    rms(broyden)= 0.78139E-05
  rms(prec ) = 0.10076E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1686
  6.0494  1.0304  2.4261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150996
  -Hartree energ DENC   =       -25.72676698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764752
  PAW double counting   =        17.68426096      -17.72417046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783431
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166688 eV

  energy without entropy =       -6.63166688  energy(sigma->0) =       -6.63166688


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0576
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1746: real time      0.1747

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2623619E-06  (-0.8101111E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150996
  -Hartree energ DENC   =       -25.72676751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764611
  PAW double counting   =        17.68428875      -17.72419824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783263
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166714 eV

  energy without entropy =       -6.63166714  energy(sigma->0) =       -6.63166714


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3978     alpha+bet : -0.0552

 val. band max:       -9.8589163165   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720106122   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6869057043
 Fermi energy:        -9.7836323168

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1720      0.00000
      3       0.0128      0.00000
      4       0.9123      0.00000
      5       0.9147      0.00000
      6       1.3391      0.00000
      7       1.3657      0.00000
      8       1.4014      0.00000
      9       1.7987      0.00000
     10       2.2618      0.00000
     11       2.2656      0.00000
     12       2.6727      0.00000
     13       2.6889      0.00000
     14       2.7281      0.00000
     15       2.8343      0.00000
     16       2.8651      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006  -0.002  -0.002
 -4.032  -6.861  -0.012  -0.003  -0.003
 -0.006  -0.012  -0.331   0.003   0.003
 -0.002  -0.003   0.003  -0.342   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.261   0.076   0.071
 -0.390   0.057  -0.038  -0.011  -0.010
  0.261  -0.038   0.026   0.007   0.007
  0.076  -0.011   0.007   0.002   0.002
  0.071  -0.010   0.007   0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1498: real time      0.1501
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1242: real time      0.1242
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.63787    11.93308    -1.50370     3.98264     4.21919     1.15388
  Hartree     7.89473     9.91731     7.91472     0.58169     0.61624     0.16855
  E(xc)      -5.70966    -5.52648    -5.70785     0.05414     0.05735     0.01568
  Local     -15.25146   -26.37570   -15.36144    -3.24354    -3.43618    -0.93975
  n-local    -4.87163    -5.40972    -4.87695    -0.15905    -0.16849    -0.04603
  augment     0.24203     0.21210     0.24176    -0.00884    -0.00936    -0.00255
  Kinetic    19.16014    13.35240    19.10272    -1.71636    -1.81830    -0.49722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16397    -1.88726    -0.18099    -0.50931    -0.53956    -0.14744
  in kB      -0.26271    -3.02372    -0.28997    -0.81601    -0.86448    -0.23623
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.262      -3.017      -0.209      -0.814      -0.887      -0.242

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.471E+01 0.172E+02 0.499E+01   -.505E+01 -.185E+02 -.535E+01   0.987E+00 0.361E+01 0.105E+01   0.431E-06 0.123E-05 0.306E-06
   -.471E+01 -.172E+02 -.499E+01   0.505E+01 0.185E+02 0.535E+01   -.987E+00 -.361E+01 -.105E+01   -.357E-06 -.108E-05 -.241E-06
 -----------------------------------------------------------------------------------------------
   -.311E-06 -.111E-06 0.238E-07   0.000E+00 0.000E+00 0.000E+00   -.126E-06 -.244E-08 0.318E-07   0.745E-07 0.144E-06 0.654E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89203      4.60518      4.88562         0.645386      2.360552      0.683698
      5.10797      5.39482      5.11438        -0.645386     -2.360552     -0.683698
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166714 eV

  energy  without entropy=       -6.63166714  energy(sigma->0) =       -6.63166714
 d Force =-0.2023494E-05[-0.396E-03, 0.392E-03]  d Energy = 0.4856478E-06-0.251E-05
 d Force =-0.8665159E-05[ 0.307E-02,-0.309E-02]  d Ewald  =-0.8667016E-05 0.186E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631667  see above
  kinetic energy EKIN   =         0.027365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.55 K)
  nose potential ES     =        -0.003078
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0746: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.6714: real time      2.6763


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0783
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1236: real time      0.1239
    MIXING:  cpu time      0.1224: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4410: real time      0.4415

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9217338E-05  (-0.3011516E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.18603E-04    rms(broyden)= 0.18523E-04
  rms(prec ) = 0.75224E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151832
  -Hartree energ DENC   =       -25.72713418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767774
  PAW double counting   =        17.68377003      -17.72367944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71749655
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165766 eV

  energy without entropy =       -6.63165766  energy(sigma->0) =       -6.63165766


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0574
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1314: real time      0.1315
    MIXING:  cpu time      0.1220: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4207: real time      0.4226

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1130376E-05  (-0.1117389E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.14987E-04    rms(broyden)= 0.14982E-04
  rms(prec ) = 0.65979E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4162
  1.4162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151832
  -Hartree energ DENC   =       -25.72704522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766683
  PAW double counting   =        17.68370093      -17.72361021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71757587
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165879 eV

  energy without entropy =       -6.63165879  energy(sigma->0) =       -6.63165879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1299: real time      0.1301
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4333: real time      0.4337

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3934915E-05  (-0.5490453E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.72749E-05    rms(broyden)= 0.72744E-05
  rms(prec ) = 0.30403E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6435
  1.0975  6.1894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151832
  -Hartree energ DENC   =       -25.72683942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764665
  PAW double counting   =        17.68377891      -17.72368814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776546
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166273 eV

  energy without entropy =       -6.63166273  energy(sigma->0) =       -6.63166273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4225: real time      0.4226

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1677324E-05  (-0.1079399E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.38589E-05    rms(broyden)= 0.38588E-05
  rms(prec ) = 0.57723E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.0034
  8.5038  0.9978  2.5086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151832
  -Hartree energ DENC   =       -25.72670782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763714
  PAW double counting   =        17.68384850      -17.72375785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788912
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166440 eV

  energy without entropy =       -6.63166440  energy(sigma->0) =       -6.63166440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0575
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1746: real time      0.1748

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1907283E-06  (-0.3360441E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151832
  -Hartree energ DENC   =       -25.72676006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764523
  PAW double counting   =        17.68385187      -17.72376141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784498
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166459 eV

  energy without entropy =       -6.63166459  energy(sigma->0) =       -6.63166459


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3977     alpha+bet : -0.0552

 val. band max:       -9.8589224877   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715812454   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6873412423
 Fermi energy:        -9.7836313796

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1716      0.00000
      3       0.0132      0.00000
      4       0.9106      0.00000
      5       0.9138      0.00000
      6       1.3354      0.00000
      7       1.3766      0.00000
      8       1.3965      0.00000
      9       1.8060      0.00000
     10       2.2555      0.00000
     11       2.2604      0.00000
     12       2.6733      0.00000
     13       2.6902      0.00000
     14       2.7227      0.00000
     15       2.8328      0.00000
     16       2.8663      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006  -0.002  -0.002
 -4.032  -6.861  -0.012  -0.003  -0.003
 -0.006  -0.012  -0.331   0.003   0.003
 -0.002  -0.003   0.003  -0.342   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.262   0.070   0.072
 -0.390   0.057  -0.038  -0.010  -0.011
  0.262  -0.038   0.026   0.007   0.007
  0.070  -0.010   0.007   0.002   0.002
  0.072  -0.011   0.007   0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1446: real time      0.1447
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0196: real time      0.0199
    STRESS:  cpu time      0.1132: real time      0.1133
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1217: real time      0.1217
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.62660    12.08504    -1.66693     4.02372     3.94983     1.08017
  Hartree     7.89640     9.93996     7.89039     0.58769     0.57690     0.15778
  E(xc)      -5.70951    -5.52443    -5.71005     0.05470     0.05369     0.01468
  Local     -15.26070   -26.50026   -15.22764    -3.27700    -3.21682    -0.87972
  n-local    -4.87207    -5.41575    -4.87047    -0.16069    -0.15774    -0.04309
  augment     0.24201     0.21176     0.24209    -0.00893    -0.00877    -0.00238
  Kinetic    19.15531    13.28738    19.17257    -1.73407    -1.70222    -0.46546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16540    -1.90656    -0.16028    -0.51458    -0.50513    -0.13801
  in kB      -0.26499    -3.05464    -0.25680    -0.82444    -0.80930    -0.22112
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.265      -3.049      -0.175      -0.823      -0.831      -0.227

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.473E+01 0.173E+02 0.465E+01   -.508E+01 -.186E+02 -.498E+01   0.992E+00 0.363E+01 0.974E+00   0.233E-06 0.617E-06 0.357E-06
   -.473E+01 -.173E+02 -.465E+01   0.508E+01 0.186E+02 0.498E+01   -.992E+00 -.363E+01 -.974E+00   -.431E-06 -.300E-05 -.105E-05
 -----------------------------------------------------------------------------------------------
   0.423E-06 0.222E-05 0.827E-06   0.000E+00 0.000E+00 0.000E+00   0.308E-07 0.253E-06 0.122E-06   -.198E-06 -.239E-05 -.693E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89148      4.60314      4.89347         0.648652      2.372764      0.636752
      5.10852      5.39686      5.10653        -0.648652     -2.372764     -0.636752
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166459 eV

  energy  without entropy=       -6.63166459  energy(sigma->0) =       -6.63166459
 d Force =-0.2424270E-05[-0.398E-03, 0.393E-03]  d Energy =-0.2546357E-05 0.122E-06
 d Force =-0.8357539E-05[ 0.308E-02,-0.310E-02]  d Ewald  =-0.8359329E-05 0.179E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1576


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631665  see above
  kinetic energy EKIN   =         0.027448
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.52 K)
  nose potential ES     =        -0.003159
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0770: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      2.6528: real time      2.6575


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0767
    SETDIJ:  cpu time      0.0673: real time      0.0691
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1274: real time      0.1277
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4489: real time      0.4509

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4095774E-05  (-0.4584605E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.10247E-04    rms(broyden)= 0.10038E-04
  rms(prec ) = 0.25037E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152631
  -Hartree energ DENC   =       -25.72661987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763630
  PAW double counting   =        17.68323261      -17.72314214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71797995
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166031 eV

  energy without entropy =       -6.63166031  energy(sigma->0) =       -6.63166031


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0578
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1677: real time      0.1679

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3606241E-06  (-0.6946525E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152631
  -Hartree energ DENC   =       -25.72658686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762986
  PAW double counting   =        17.68315186      -17.72306113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71800714
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166067 eV

  energy without entropy =       -6.63166067  energy(sigma->0) =       -6.63166067


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4129     alpha+bet : -0.0552

 val. band max:       -9.8590035711   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1843368397   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6746667314
 Fermi energy:        -9.7838265113

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1843      0.00000
      3       0.0123      0.00000
      4       0.9078      0.00000
      5       0.9103      0.00000
      6       1.3336      0.00000
      7       1.3557      0.00000
      8       1.3689      0.00000
      9       1.7899      0.00000
     10       2.2168      0.00000
     11       2.2375      0.00000
     12       2.6662      0.00000
     13       2.6823      0.00000
     14       2.7155      0.00000
     15       2.8290      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  -0.006  -0.001  -0.002
 -4.032  -6.861  -0.012  -0.003  -0.003
 -0.006  -0.012  -0.331   0.003   0.003
 -0.001  -0.003   0.003  -0.342   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.263   0.065   0.072
 -0.390   0.057  -0.039  -0.010  -0.011
  0.263  -0.039   0.026   0.006   0.007
  0.065  -0.010   0.006   0.002   0.002
  0.072  -0.011   0.007   0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1435: real time      0.1435
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1206: real time      0.1207
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61607    12.22705    -1.81946     4.06212     3.67434     1.00479
  Hartree     7.89799     9.96114     7.86767     0.59330     0.53667     0.14677
  E(xc)      -5.70935    -5.52250    -5.71209     0.05522     0.04995     0.01366
  Local     -15.26935   -26.61670   -15.10262    -3.30827    -2.99246    -0.81833
  n-local    -4.87250    -5.42139    -4.86443    -0.16223    -0.14674    -0.04008
  augment     0.24199     0.21144     0.24241    -0.00902    -0.00815    -0.00222
  Kinetic    19.15085    13.22663    19.23790    -1.75062    -1.58351    -0.43298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16668    -1.92457    -0.14086    -0.51950    -0.46991    -0.12838
  in kB      -0.26705    -3.08351    -0.22569    -0.83233    -0.75287    -0.20569
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.267      -3.079      -0.143      -0.831      -0.773      -0.211

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.476E+01 0.174E+02 0.430E+01   -.510E+01 -.187E+02 -.461E+01   0.997E+00 0.365E+01 0.902E+00   -.673E-05 -.279E-04 -.198E-05
   -.476E+01 -.174E+02 -.430E+01   0.510E+01 0.187E+02 0.461E+01   -.997E+00 -.365E+01 -.902E+00   0.841E-05 0.301E-04 0.446E-05
 -----------------------------------------------------------------------------------------------
   -.965E-06 -.239E-05 -.178E-05   0.000E+00 0.000E+00 0.000E+00   -.222E-06 -.429E-06 -.282E-06   0.169E-05 0.222E-05 0.248E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89096      4.60124      4.90137         0.651700      2.384117      0.589574
      5.10904      5.39876      5.09863        -0.651699     -2.384117     -0.589574
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166067 eV

  energy  without entropy=       -6.63166067  energy(sigma->0) =       -6.63166067
 d Force =-0.1940818E-05[-0.398E-03, 0.394E-03]  d Energy =-0.3925878E-05 0.199E-05
 d Force =-0.7992024E-05[ 0.309E-02,-0.311E-02]  d Ewald  =-0.7993733E-05 0.171E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631661  see above
  kinetic energy EKIN   =         0.027504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.17 K)
  nose potential ES     =        -0.003214
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0756: real time      0.0756
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3711: real time      1.3751


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0790
    SETDIJ:  cpu time      0.0677: real time      0.0677
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1335: real time      0.1336
    MIXING:  cpu time      0.1240: real time      0.1240
    --------------------------------------------
      LOOP:  cpu time      0.4622: real time      0.4624

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5640847E-05  (-0.3881197E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.19124E-04    rms(broyden)= 0.18987E-04
  rms(prec ) = 0.57297E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153388
  -Hartree energ DENC   =       -25.72636988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761663
  PAW double counting   =        17.68237956      -17.72228873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71821254
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165467 eV

  energy without entropy =       -6.63165467  energy(sigma->0) =       -6.63165467


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1256: real time      0.1276
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4129: real time      0.4150

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1074452E-05  (-0.9546383E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.13182E-04    rms(broyden)= 0.13172E-04
  rms(prec ) = 0.48625E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5240
  1.5240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153388
  -Hartree energ DENC   =       -25.72649647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763183
  PAW double counting   =        17.68250076      -17.72241030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71810186
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165574 eV

  energy without entropy =       -6.63165574  energy(sigma->0) =       -6.63165574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0570
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1280: real time      0.1280
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4168: real time      0.4170

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2466818E-05  (-0.1729298E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.74810E-05    rms(broyden)= 0.74798E-05
  rms(prec ) = 0.32039E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0376
  1.1509  2.9243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153388
  -Hartree energ DENC   =       -25.72664534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764439
  PAW double counting   =        17.68250230      -17.72241208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796778
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165821 eV

  energy without entropy =       -6.63165821  energy(sigma->0) =       -6.63165821


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1264: real time      0.1264
    MIXING:  cpu time      0.1263: real time      0.1266
    --------------------------------------------
      LOOP:  cpu time      0.4266: real time      0.4270

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2914992E-05  (-0.7161599E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.76437E-05    rms(broyden)= 0.76434E-05
  rms(prec ) = 0.12338E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2663
  6.2907  1.0322  2.4762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153388
  -Hartree energ DENC   =       -25.72680091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765395
  PAW double counting   =        17.68244505      -17.72235480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782471
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166112 eV

  energy without entropy =       -6.63166112  energy(sigma->0) =       -6.63166112


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1743: real time      0.1744

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4854706E-06  (-0.1345253E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153388
  -Hartree energ DENC   =       -25.72676098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764445
  PAW double counting   =        17.68237569      -17.72228507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785601
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166161 eV

  energy without entropy =       -6.63166161  energy(sigma->0) =       -6.63166161


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3995     alpha+bet : -0.0552

 val. band max:       -9.8589280037   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732861420   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6856418617
 Fermi energy:        -9.7836603103

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1733      0.00000
      3       0.0129      0.00000
      4       0.9120      0.00000
      5       0.9144      0.00000
      6       1.3434      0.00000
      7       1.3619      0.00000
      8       1.3936      0.00000
      9       1.7948      0.00000
     10       2.2589      0.00000
     11       2.2617      0.00000
     12       2.6724      0.00000
     13       2.6870      0.00000
     14       2.7283      0.00000
     15       2.8390      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  -0.006  -0.001  -0.002
 -4.032  -6.861  -0.012  -0.003  -0.003
 -0.006  -0.012  -0.331   0.003   0.003
 -0.001  -0.003   0.003  -0.342   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.264   0.060   0.072
 -0.390   0.057  -0.039  -0.009  -0.011
  0.264  -0.039   0.026   0.006   0.007
  0.060  -0.009   0.006   0.001   0.002
  0.072  -0.011   0.007   0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1435: real time      0.1435
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1148: real time      0.1148
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1257: real time      0.1257
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.60629    12.35878    -1.96096     4.09774     3.39323     0.92789
  Hartree     7.89943     9.98076     7.84657     0.59850     0.49560     0.13554
  E(xc)      -5.70923    -5.52073    -5.71402     0.05570     0.04612     0.01261
  Local     -15.27735   -26.72466   -14.98661    -3.33728    -2.76351    -0.75569
  n-local    -4.87288    -5.42660    -4.85880    -0.16365    -0.13552    -0.03701
  augment     0.24197     0.21114     0.24271    -0.00909    -0.00753    -0.00206
  Kinetic    19.14663    13.17023    19.29842    -1.76597    -1.46235    -0.39983
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16797    -1.94133    -0.12294    -0.52404    -0.43394    -0.11855
  in kB      -0.26912    -3.11036    -0.19698    -0.83961    -0.69526    -0.18995
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.269      -3.106      -0.113      -0.839      -0.714      -0.195

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.478E+01 0.175E+02 0.396E+01   -.512E+01 -.187E+02 -.424E+01   0.100E+01 0.366E+01 0.829E+00   -.188E-07 -.339E-06 -.803E-06
   -.478E+01 -.175E+02 -.396E+01   0.512E+01 0.187E+02 0.424E+01   -.100E+01 -.366E+01 -.829E+00   0.114E-06 0.192E-05 0.109E-05
 -----------------------------------------------------------------------------------------------
   -.287E-06 -.148E-05 0.273E-06   0.000E+00 0.000E+00 0.000E+00   -.291E-07 -.164E-06 0.147E-06   0.957E-07 0.158E-05 0.290E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89049      4.59949      4.90932         0.654523      2.394566      0.542147
      5.10951      5.40051      5.09068        -0.654523     -2.394566     -0.542146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166161 eV

  energy  without entropy=       -6.63166161  energy(sigma->0) =       -6.63166161
 d Force =-0.8755613E-06[-0.397E-03, 0.396E-03]  d Energy = 0.9402609E-06-0.182E-05
 d Force =-0.7571477E-05[ 0.310E-02,-0.311E-02]  d Ewald  =-0.7563207E-05-0.827E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1580


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631662  see above
  kinetic energy EKIN   =         0.027532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.49 K)
  nose potential ES     =        -0.003241
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
    WAVPRE:  cpu time      0.0788: real time      0.0788
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      2.6562: real time      2.6607


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0781
    SETDIJ:  cpu time      0.0664: real time      0.0682
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1239: real time      0.1239
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4340: real time      0.4359

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3773939E-05  (-0.2087238E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.15113E-04    rms(broyden)= 0.15011E-04
  rms(prec ) = 0.55378E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154098
  -Hartree energ DENC   =       -25.72715577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768122
  PAW double counting   =        17.68146402      -17.72137363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71750060
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165735 eV

  energy without entropy =       -6.63165735  energy(sigma->0) =       -6.63165735


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0574
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1824: real time      0.1825

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8612036E-06  (-0.5345825E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154098
  -Hartree energ DENC   =       -25.72707925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767212
  PAW double counting   =        17.68141699      -17.72132649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71756900
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165821 eV

  energy without entropy =       -6.63165821  energy(sigma->0) =       -6.63165821


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4025     alpha+bet : -0.0552

 val. band max:       -9.8587844983   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1767958700   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6819886283
 Fermi energy:        -9.7835531014

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1768      0.00000
      3       0.0145      0.00000
      4       0.9098      0.00000
      5       0.9112      0.00000
      6       1.3274      0.00000
      7       1.3554      0.00000
      8       1.4014      0.00000
      9       1.7874      0.00000
     10       2.2519      0.00000
     11       2.2760      0.00000
     12       2.6771      0.00000
     13       2.6895      0.00000
     14       2.7260      0.00000
     15       2.8153      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  -0.006  -0.001  -0.002
 -4.032  -6.861  -0.012  -0.002  -0.003
 -0.006  -0.012  -0.331   0.002   0.003
 -0.001  -0.002   0.002  -0.342   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.265   0.055   0.073
 -0.390   0.057  -0.039  -0.008  -0.011
  0.265  -0.039   0.027   0.005   0.007
  0.055  -0.008   0.005   0.001   0.001
  0.073  -0.011   0.007   0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1434: real time      0.1434
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0193: real time      0.0195
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1239: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.59729    12.47997    -2.09114     4.13052     3.10706     0.84961
  Hartree     7.90074     9.99878     7.82715     0.60329     0.45380     0.12410
  E(xc)      -5.70914    -5.51913    -5.71581     0.05615     0.04223     0.01155
  Local     -15.28470   -26.82394   -14.87988    -3.36396    -2.53044    -0.69194
  n-local    -4.87322    -5.43140    -4.85362    -0.16496    -0.12409    -0.03388
  augment     0.24195     0.21088     0.24302    -0.00917    -0.00689    -0.00189
  Kinetic    19.14271    13.11833    19.35403    -1.78009    -1.33900    -0.36610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16920    -1.95676    -0.10651    -0.52822    -0.39733    -0.10855
  in kB      -0.27109    -3.13508    -0.17065    -0.84630    -0.63659    -0.17391
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.271      -3.132      -0.086      -0.845      -0.654      -0.179

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.480E+01 0.175E+02 0.361E+01   -.514E+01 -.188E+02 -.387E+01   0.101E+01 0.368E+01 0.756E+00   0.100E-04 0.421E-04 -.278E-06
   -.480E+01 -.175E+02 -.361E+01   0.514E+01 0.188E+02 0.387E+01   -.101E+01 -.368E+01 -.756E+00   -.126E-04 -.467E-04 -.219E-05
 -----------------------------------------------------------------------------------------------
   0.188E-05 0.629E-05 -.302E-06   0.000E+00 0.000E+00 0.000E+00   0.402E-06 0.649E-06 -.315E-06   -.257E-05 -.457E-05 -.247E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89005      4.59788      4.91730         0.657118      2.404116      0.494495
      5.10995      5.40212      5.08270        -0.657119     -2.404114     -0.494498
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165821 eV

  energy  without entropy=       -6.63165821  energy(sigma->0) =       -6.63165821
 d Force = 0.2203905E-06[-0.396E-03, 0.397E-03]  d Energy =-0.3398206E-05 0.362E-05
 d Force =-0.7099096E-05[ 0.310E-02,-0.311E-02]  d Ewald  =-0.7100609E-05 0.151E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631658  see above
  kinetic energy EKIN   =         0.027532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.49 K)
  nose potential ES     =        -0.003241
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607367 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0765: real time      0.0765
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3737: real time      1.3773


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0794
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0504: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1250: real time      0.1253
    MIXING:  cpu time      0.1236: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4447: real time      0.4451

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2304367E-05  (-0.2189427E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.20634E-04    rms(broyden)= 0.20502E-04
  rms(prec ) = 0.53183E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154756
  -Hartree energ DENC   =       -25.72670373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761659
  PAW double counting   =        17.68007310      -17.71998128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789831
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165965 eV

  energy without entropy =       -6.63165965  energy(sigma->0) =       -6.63165965


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1814: real time      0.1815

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5391068E-06  (-0.2039343E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154756
  -Hartree energ DENC   =       -25.72678628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763112
  PAW double counting   =        17.68021477      -17.72012353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783026
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166019 eV

  energy without entropy =       -6.63166019  energy(sigma->0) =       -6.63166019


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4016     alpha+bet : -0.0552

 val. band max:       -9.8589151320   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755812796   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6833338524
 Fermi energy:        -9.7836722723

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1756      0.00000
      3       0.0144      0.00000
      4       0.9054      0.00000
      5       0.9125      0.00000
      6       1.3262      0.00000
      7       1.3623      0.00000
      8       1.4033      0.00000
      9       1.7960      0.00000
     10       2.2572      0.00000
     11       2.2733      0.00000
     12       2.6768      0.00000
     13       2.6897      0.00000
     14       2.7211      0.00000
     15       2.8119      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  -0.006  -0.001  -0.002
 -4.032  -6.861  -0.012  -0.002  -0.003
 -0.006  -0.012  -0.331   0.002   0.003
 -0.001  -0.002   0.002  -0.342   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.266   0.049   0.073
 -0.390   0.057  -0.039  -0.007  -0.011
  0.266  -0.039   0.027   0.005   0.007
  0.049  -0.007   0.005   0.001   0.001
  0.073  -0.011   0.007   0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1455: real time      0.1473
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1253: real time      0.1253
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.58909    12.59037    -2.20973     4.16039     2.81639     0.77011
  Hartree     7.90199    10.01526     7.80951     0.60765     0.41136     0.11249
  E(xc)      -5.70899    -5.51760    -5.71736     0.05655     0.03829     0.01047
  Local     -15.29144   -26.91448   -14.78269    -3.38830    -2.29373    -0.62719
  n-local    -4.87356    -5.43580    -4.84893    -0.16615    -0.11248    -0.03071
  augment     0.24194     0.21064     0.24331    -0.00923    -0.00625    -0.00172
  Kinetic    19.13928    13.07116    19.40484    -1.79298    -1.21377    -0.33185
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17012    -1.97070    -0.09131    -0.53207    -0.36020    -0.09840
  in kB      -0.27257    -3.15741    -0.14630    -0.85246    -0.57710    -0.15765
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.272      -3.155      -0.061      -0.852      -0.593      -0.162

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.481E+01 0.176E+02 0.326E+01   -.516E+01 -.189E+02 -.349E+01   0.101E+01 0.369E+01 0.683E+00   -.800E-05 -.117E-04 -.429E-05
   -.481E+01 -.176E+02 -.326E+01   0.516E+01 0.189E+02 0.349E+01   -.101E+01 -.369E+01 -.683E+00   0.714E-05 0.261E-04 0.620E-05
 -----------------------------------------------------------------------------------------------
   0.310E-06 -.197E-04 -.126E-05   0.000E+00 0.000E+00 0.000E+00   0.127E-05 -.228E-05 0.433E-06   -.858E-06 0.144E-04 0.191E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88966      4.59643      4.92530         0.659514      2.412849      0.446653
      5.11034      5.40357      5.07470        -0.659513     -2.412856     -0.446652
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000008      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166019 eV

  energy  without entropy=       -6.63166019  energy(sigma->0) =       -6.63166019
 d Force = 0.9096798E-06[-0.396E-03, 0.398E-03]  d Energy = 0.1982270E-05-0.107E-05
 d Force =-0.6578670E-05[ 0.310E-02,-0.311E-02]  d Ewald  =-0.6580067E-05 0.140E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1570: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631660  see above
  kinetic energy EKIN   =         0.027503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.16 K)
  nose potential ES     =        -0.003213
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0787: real time      0.0788
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3885: real time      1.3924


--------------------------------------- Ionic step       77  -------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1322: real time      0.1322
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4399: real time      0.4400

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3491727E-05  (-0.3490406E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.45976E-04    rms(broyden)= 0.45922E-04
  rms(prec ) = 0.59459E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155357
  -Hartree energ DENC   =       -25.72733585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07773180
  PAW double counting   =        17.68012796      -17.72004072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71738634
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166315 eV

  energy without entropy =       -6.63166315  energy(sigma->0) =       -6.63166315


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0584: real time      0.0584
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1815: real time      0.1817

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1453322E-06  (-0.3633915E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155357
  -Hartree energ DENC   =       -25.72705440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768910
  PAW double counting   =        17.67969461      -17.71960563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71762698
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166329 eV

  energy without entropy =       -6.63166329  energy(sigma->0) =       -6.63166329


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1652
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4052     alpha+bet : -0.0552

 val. band max:       -9.8588134883   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1780534187   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6807600697
 Fermi energy:        -9.7835224056

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1781      0.00000
      3       0.0125      0.00000
      4       0.9109      0.00000
      5       0.9125      0.00000
      6       1.3265      0.00000
      7       1.3606      0.00000
      8       1.3951      0.00000
      9       1.7800      0.00000
     10       2.2498      0.00000
     11       2.2650      0.00000
     12       2.6667      0.00000
     13       2.6831      0.00000
     14       2.7288      0.00000
     15       2.8191      0.00000
     16       2.8664      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006  -0.001  -0.002
 -4.032  -6.861  -0.012  -0.002  -0.003
 -0.006  -0.012  -0.331   0.002   0.003
 -0.001  -0.002   0.002  -0.342   0.001
 -0.002  -0.003   0.003   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.267   0.044   0.073
 -0.390   0.057  -0.039  -0.006  -0.011
  0.267  -0.039   0.027   0.004   0.007
  0.044  -0.006   0.004   0.001   0.001
  0.073  -0.011   0.007   0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1439: real time      0.1441
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1241: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.58170    12.68978    -2.31653     4.18730     2.52181     0.68955
  Hartree     7.90307    10.03005     7.79355     0.61158     0.36832     0.10072
  E(xc)      -5.70895    -5.51631    -5.71887     0.05692     0.03428     0.00937
  Local     -15.29749   -26.99591   -14.69512    -3.41020    -2.05380    -0.56158
  n-local    -4.87383    -5.43971    -4.84467    -0.16722    -0.10072    -0.02750
  augment     0.24192     0.21043     0.24356    -0.00929    -0.00560    -0.00153
  Kinetic    19.13599    13.02850    19.45049    -1.80456    -1.08678    -0.29713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17125    -1.98343    -0.07786    -0.53547    -0.32249    -0.08809
  in kB      -0.27437    -3.17780    -0.12474    -0.85792    -0.51668    -0.14113
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.274      -3.176      -0.039      -0.857      -0.531      -0.145

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.483E+01 0.177E+02 0.291E+01   -.518E+01 -.189E+02 -.312E+01   0.101E+01 0.370E+01 0.610E+00   0.203E-04 0.608E-04 0.721E-05
   -.483E+01 -.177E+02 -.291E+01   0.518E+01 0.189E+02 0.312E+01   -.101E+01 -.370E+01 -.610E+00   -.230E-04 -.981E-04 -.115E-04
 -----------------------------------------------------------------------------------------------
   0.705E-05 0.499E-04 0.106E-04   0.000E+00 0.000E+00 0.000E+00   -.166E-05 0.435E-05 0.135E-05   -.266E-05 -.373E-04 -.430E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88930      4.59512      4.93333         0.661631      2.420568      0.398584
      5.11070      5.40488      5.06667        -0.661629     -2.420551     -0.398577
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000017      0.000008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166329 eV

  energy  without entropy=       -6.63166329  energy(sigma->0) =       -6.63166329
 d Force = 0.6644333E-06[-0.396E-03, 0.397E-03]  d Energy = 0.3097953E-05-0.243E-05
 d Force =-0.6014739E-05[ 0.310E-02,-0.311E-02]  d Ewald  =-0.6016014E-05 0.127E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631663  see above
  kinetic energy EKIN   =         0.027445
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.48 K)
  nose potential ES     =        -0.003157
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0774: real time      0.0793
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.3805: real time      1.3842


--------------------------------------- Ionic step       78  -------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0771
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1286: real time      0.1288
    MIXING:  cpu time      0.1199: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4346: real time      0.4350

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4943487E-05  (-0.3381249E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.27209E-04    rms(broyden)= 0.27137E-04
  rms(prec ) = 0.52579E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155899
  -Hartree energ DENC   =       -25.72629589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07759852
  PAW double counting   =        17.67783079      -17.71773804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71829899
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165820 eV

  energy without entropy =       -6.63165820  energy(sigma->0) =       -6.63165820


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0588: real time      0.0588
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1821: real time      0.1821

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8057565E-06  (-0.2643073E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155899
  -Hartree energ DENC   =       -25.72645239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761891
  PAW double counting   =        17.67812316      -17.71803147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71816263
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165901 eV

  energy without entropy =       -6.63165901  energy(sigma->0) =       -6.63165901


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1656       2 -41.1656
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4194     alpha+bet : -0.0552

 val. band max:       -9.8590813172   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1901002254   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6689810918
 Fermi energy:        -9.7839375201

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8591      2.00000
      2      -0.1901      0.00000
      3       0.0120      0.00000
      4       0.9084      0.00000
      5       0.9118      0.00000
      6       1.3250      0.00000
      7       1.3462      0.00000
      8       1.3592      0.00000
      9       1.7766      0.00000
     10       2.2089      0.00000
     11       2.2284      0.00000
     12       2.6651      0.00000
     13       2.6781      0.00000
     14       2.7203      0.00000
     15       2.8160      0.00000
     16       2.8413      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006  -0.001  -0.002
 -4.032  -6.861  -0.012  -0.002  -0.003
 -0.006  -0.012  -0.331   0.002   0.003
 -0.001  -0.002   0.002  -0.342   0.000
 -0.002  -0.003   0.003   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.268   0.039   0.073
 -0.390   0.057  -0.039  -0.006  -0.011
  0.268  -0.039   0.027   0.004   0.007
  0.039  -0.006   0.004   0.001   0.001
  0.073  -0.011   0.007   0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1457: real time      0.1457
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1228: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.57514    12.77804    -2.41134     4.21119     2.22392     0.60809
  Hartree     7.90412    10.04331     7.77948     0.61508     0.32482     0.08882
  E(xc)      -5.70878    -5.51504    -5.72006     0.05724     0.03023     0.00827
  Local     -15.30293   -27.06843   -14.61745    -3.42969    -1.81122    -0.49524
  n-local    -4.87413    -5.44326    -4.84095    -0.16818    -0.08882    -0.02425
  augment     0.24191     0.21024     0.24378    -0.00934    -0.00493    -0.00134
  Kinetic    19.13341    12.99088    19.49133    -1.81488    -0.95843    -0.26203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17179    -1.99453    -0.06546    -0.53858    -0.28443    -0.07768
  in kB      -0.27523    -3.19558    -0.10489    -0.86290    -0.45571    -0.12446
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.275      -3.194      -0.019      -0.862      -0.468      -0.128

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.484E+01 0.177E+02 0.256E+01   -.519E+01 -.190E+02 -.274E+01   0.101E+01 0.371E+01 0.536E+00   -.116E-04 -.478E-04 -.472E-05
   -.484E+01 -.177E+02 -.256E+01   0.519E+01 0.190E+02 0.274E+01   -.101E+01 -.371E+01 -.536E+00   0.234E-04 0.909E-04 0.121E-04
 -----------------------------------------------------------------------------------------------
   -.162E-04 -.559E-04 -.116E-04   0.000E+00 0.000E+00 0.000E+00   -.137E-05 -.466E-05 -.178E-05   0.118E-04 0.431E-04 0.741E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88899      4.59397      4.94137         0.663539      2.427601      0.350463
      5.11101      5.40603      5.05863        -0.663544     -2.427619     -0.350468
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000017     -0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165901 eV

  energy  without entropy=       -6.63165901  energy(sigma->0) =       -6.63165901
 d Force =-0.2157602E-06[-0.396E-03, 0.396E-03]  d Energy =-0.4283062E-05 0.407E-05
 d Force =-0.5412127E-05[ 0.309E-02,-0.310E-02]  d Ewald  =-0.5413268E-05 0.114E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1550: real time      0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631659  see above
  kinetic energy EKIN   =         0.027358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.48 K)
  nose potential ES     =        -0.003076
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607366 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0793: real time      0.0793
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3758: real time      1.3779


--------------------------------------- Ionic step       79  -------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1353: real time      0.1353
    MIXING:  cpu time      0.1197: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4466: real time      0.4468

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2945242E-05  (-0.1582221E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.29990E-04    rms(broyden)= 0.29909E-04
  rms(prec ) = 0.62385E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156377
  -Hartree energ DENC   =       -25.72678339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767446
  PAW double counting   =        17.67806700      -17.71797939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788414
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165526 eV

  energy without entropy =       -6.63165526  energy(sigma->0) =       -6.63165526


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0671: real time      0.0690
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1276: real time      0.1279
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4331: real time      0.4353

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1085355E-05  (-0.5667406E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.20108E-04    rms(broyden)= 0.20102E-04
  rms(prec ) = 0.50998E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5349
  2.5349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156377
  -Hartree energ DENC   =       -25.72670773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766010
  PAW double counting   =        17.67774114      -17.71765235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794770
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165634 eV

  energy without entropy =       -6.63165634  energy(sigma->0) =       -6.63165634


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0579
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1228: real time      0.1228
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4131: real time      0.4132

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2979939E-05  (-0.2550642E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.12294E-04    rms(broyden)= 0.12294E-04
  rms(prec ) = 0.30751E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6425
  1.0888  2.1963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156377
  -Hartree energ DENC   =       -25.72656703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762919
  PAW double counting   =        17.67708584      -17.71699455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71806298
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165932 eV

  energy without entropy =       -6.63165932  energy(sigma->0) =       -6.63165932


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0574
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1743: real time      0.1744

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6430490E-06  (-0.2450768E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156377
  -Hartree energ DENC   =       -25.72665565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763942
  PAW double counting   =        17.67726619      -17.71717554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71798459
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165997 eV

  energy without entropy =       -6.63165997  energy(sigma->0) =       -6.63165997


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4129     alpha+bet : -0.0552

 val. band max:       -9.8589922939   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1844350568   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6745572371
 Fermi energy:        -9.7837976584

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1844      0.00000
      3       0.0127      0.00000
      4       0.9090      0.00000
      5       0.9102      0.00000
      6       1.3339      0.00000
      7       1.3528      0.00000
      8       1.3681      0.00000
      9       1.7891      0.00000
     10       2.2170      0.00000
     11       2.2370      0.00000
     12       2.6713      0.00000
     13       2.6793      0.00000
     14       2.7177      0.00000
     15       2.8244      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  -0.006  -0.001  -0.002
 -4.032  -6.861  -0.012  -0.001  -0.003
 -0.006  -0.012  -0.330   0.001   0.003
 -0.001  -0.001   0.001  -0.342   0.000
 -0.002  -0.003   0.003   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.269   0.033   0.073
 -0.390   0.057  -0.039  -0.005  -0.011
  0.269  -0.039   0.027   0.003   0.007
  0.033  -0.005   0.003   0.000   0.001
  0.073  -0.011   0.007   0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1532: real time      0.1535
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1138: real time      0.1138
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56940    12.85502    -2.49405     4.23204     1.92334     0.52589
  Hartree     7.90495    10.05474     7.76713     0.61812     0.28092     0.07682
  E(xc)      -5.70873    -5.51403    -5.72121     0.05753     0.02614     0.00715
  Local     -15.30760   -27.13147   -14.54963    -3.44666    -1.56641    -0.42830
  n-local    -4.87435    -5.44630    -4.83765    -0.16901    -0.07682    -0.02097
  augment     0.24190     0.21007     0.24394    -0.00939    -0.00426    -0.00115
  Kinetic    19.13088    12.95789    19.52662    -1.82386    -0.82888    -0.22661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17261    -2.00433    -0.05508    -0.54123    -0.24598    -0.06717
  in kB      -0.27655    -3.21129    -0.08826    -0.86715    -0.39410    -0.10762
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.276      -3.210      -0.002      -0.867      -0.405      -0.111

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.485E+01 0.178E+02 0.221E+01   -.521E+01 -.190E+02 -.237E+01   0.102E+01 0.372E+01 0.462E+00   -.133E-05 -.104E-04 0.299E-06
   -.485E+01 -.178E+02 -.221E+01   0.521E+01 0.190E+02 0.237E+01   -.102E+01 -.372E+01 -.462E+00   0.719E-05 0.287E-04 0.185E-05
 -----------------------------------------------------------------------------------------------
   -.849E-05 -.275E-04 -.277E-05   0.000E+00 0.000E+00 0.000E+00   -.887E-06 -.199E-05 -.183E-06   0.585E-05 0.183E-04 0.215E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88871      4.59296      4.94942         0.665133      2.433573      0.302288
      5.11129      5.40704      5.05058        -0.665137     -2.433584     -0.302289
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000011     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165997 eV

  energy  without entropy=       -6.63165997  energy(sigma->0) =       -6.63165997
 d Force =-0.9983783E-06[-0.395E-03, 0.393E-03]  d Energy = 0.9573442E-06-0.196E-05
 d Force =-0.4776251E-05[ 0.308E-02,-0.309E-02]  d Ewald  =-0.4787012E-05 0.108E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1563: real time      0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631660  see above
  kinetic energy EKIN   =         0.027245
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.16 K)
  nose potential ES     =        -0.002970
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0771: real time      0.0771
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      2.2351: real time      2.2393


--------------------------------------- Ionic step       80  -------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0780
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1262
    MIXING:  cpu time      0.1205: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4404: real time      0.4425

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4013111E-05  (-0.6264999E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.27449E-04    rms(broyden)= 0.27393E-04
  rms(prec ) = 0.74941E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156789
  -Hartree energ DENC   =       -25.72690446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763651
  PAW double counting   =        17.67570958      -17.71561658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773467
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165531 eV

  energy without entropy =       -6.63165531  energy(sigma->0) =       -6.63165531


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1667: real time      0.1668

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8694035E-06  (-0.1067864E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156789
  -Hartree energ DENC   =       -25.72694982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764594
  PAW double counting   =        17.67594099      -17.71584898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71769863
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165618 eV

  energy without entropy =       -6.63165618  energy(sigma->0) =       -6.63165618


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4055     alpha+bet : -0.0552

 val. band max:       -9.8588493149   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1796935614   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6791557535
 Fermi energy:        -9.7836269712

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1797      0.00000
      3       0.0145      0.00000
      4       0.9043      0.00000
      5       0.9102      0.00000
      6       1.3214      0.00000
      7       1.3540      0.00000
      8       1.4017      0.00000
      9       1.7856      0.00000
     10       2.2513      0.00000
     11       2.2752      0.00000
     12       2.6769      0.00000
     13       2.6848      0.00000
     14       2.7205      0.00000
     15       2.8073      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  -0.006  -0.001  -0.002
 -4.032  -6.861  -0.012  -0.001  -0.003
 -0.006  -0.012  -0.330   0.001   0.003
 -0.001  -0.001   0.001  -0.342   0.000
 -0.002  -0.003   0.003   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.269   0.028   0.074
 -0.390   0.057  -0.040  -0.004  -0.011
  0.269  -0.040   0.027   0.003   0.007
  0.028  -0.004   0.003   0.000   0.001
  0.074  -0.011   0.007   0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1566: real time      0.1566
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1143: real time      0.1143
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1221: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56451    12.92064    -2.56456     4.24983     1.62065     0.44313
  Hartree     7.90564    10.06447     7.75661     0.62071     0.23670     0.06473
  E(xc)      -5.70867    -5.51315    -5.72217     0.05777     0.02203     0.00602
  Local     -15.31158   -27.18520   -14.49181    -3.46113    -1.31988    -0.36089
  n-local    -4.87453    -5.44889    -4.83483    -0.16972    -0.06473    -0.01767
  augment     0.24189     0.20992     0.24407    -0.00942    -0.00359    -0.00097
  Kinetic    19.12874    12.92979    19.55669    -1.83152    -0.69843    -0.19094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17327    -2.01267    -0.04626    -0.54350    -0.20725    -0.05659
  in kB      -0.27762    -3.22465    -0.07412    -0.87078    -0.33206    -0.09067
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.278      -3.224       0.012      -0.871      -0.341      -0.093

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.486E+01 0.178E+02 0.185E+01   -.522E+01 -.191E+02 -.199E+01   0.102E+01 0.373E+01 0.389E+00   -.298E-05 -.360E-05 -.583E-05
   -.486E+01 -.178E+02 -.185E+01   0.522E+01 0.191E+02 0.199E+01   -.102E+01 -.373E+01 -.389E+00   0.651E-05 0.141E-04 0.128E-04
 -----------------------------------------------------------------------------------------------
   -.606E-05 -.143E-04 -.556E-05   0.000E+00 0.000E+00 0.000E+00   -.107E-05 -.819E-06 -.105E-05   0.353E-05 0.105E-04 0.699E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88848      4.59210      4.95747         0.666482      2.438669      0.254165
      5.11152      5.40790      5.04253        -0.666486     -2.438673     -0.254165
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000005      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165618 eV

  energy  without entropy=       -6.63165618  energy(sigma->0) =       -6.63165618
 d Force =-0.1361208E-05[-0.393E-03, 0.391E-03]  d Energy =-0.3786756E-05 0.243E-05
 d Force =-0.4112564E-05[ 0.306E-02,-0.307E-02]  d Ewald  =-0.4113421E-05 0.857E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1562: real time      0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631656  see above
  kinetic energy EKIN   =         0.027108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.57 K)
  nose potential ES     =        -0.002840
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607366 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0807: real time      0.0808
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.3822: real time      1.3861


--------------------------------------- Ionic step       81  -------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0503: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1242: real time      0.1242
    MIXING:  cpu time      0.1204: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4378: real time      0.4385

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6226047E-06  (-0.1106596E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.51255E-04    rms(broyden)= 0.51205E-04
  rms(prec ) = 0.89143E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157131
  -Hartree energ DENC   =       -25.72756150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07773398
  PAW double counting   =        17.67662047      -17.71653487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71717050
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165469 eV

  energy without entropy =       -6.63165469  energy(sigma->0) =       -6.63165469


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0585
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1687: real time      0.1688

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8569865E-06  (-0.1100164E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157131
  -Hartree energ DENC   =       -25.72729906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07769884
  PAW double counting   =        17.67604333      -17.71595547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71740092
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165554 eV

  energy without entropy =       -6.63165554  energy(sigma->0) =       -6.63165554


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1651       2 -41.1651
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4041     alpha+bet : -0.0552

 val. band max:       -9.8587004601   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1781822111   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6805182489
 Fermi energy:        -9.7834797425

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1782      0.00000
      3       0.0148      0.00000
      4       0.9045      0.00000
      5       0.9115      0.00000
      6       1.3223      0.00000
      7       1.3565      0.00000
      8       1.4019      0.00000
      9       1.7882      0.00000
     10       2.2539      0.00000
     11       2.2761      0.00000
     12       2.6790      0.00000
     13       2.6867      0.00000
     14       2.7218      0.00000
     15       2.8062      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  -0.006  -0.001  -0.002
 -4.032  -6.861  -0.012  -0.001  -0.003
 -0.006  -0.012  -0.330   0.001   0.003
 -0.001  -0.001   0.001  -0.342   0.000
 -0.002  -0.003   0.003   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.270   0.023   0.074
 -0.390   0.057  -0.040  -0.003  -0.011
  0.270  -0.040   0.027   0.002   0.007
  0.023  -0.003   0.002   0.000   0.001
  0.074  -0.011   0.007   0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1479: real time      0.1482
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1128: real time      0.1145
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1193: real time      0.1193
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56046    12.97487    -2.62284     4.26454     1.31644     0.35995
  Hartree     7.90620    10.07248     7.74788     0.62286     0.19228     0.05258
  E(xc)      -5.70869    -5.51248    -5.72302     0.05797     0.01790     0.00489
  Local     -15.31487   -27.22953   -14.44401    -3.47310    -1.07213    -0.29315
  n-local    -4.87466    -5.45100    -4.83249    -0.17031    -0.05258    -0.01435
  augment     0.24188     0.20980     0.24418    -0.00945    -0.00292    -0.00079
  Kinetic    19.12684    12.90649    19.58144    -1.83785    -0.56734    -0.15510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17401    -2.01963    -0.03912    -0.54534    -0.16836    -0.04597
  in kB      -0.27880    -3.23581    -0.06268    -0.87373    -0.26974    -0.07366
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.279      -3.235       0.023      -0.874      -0.277      -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
 -----------------------------------------------------------------------------------------------
   0.487E+01 0.178E+02 0.150E+01   -.523E+01 -.191E+02 -.161E+01   0.102E+01 0.374E+01 0.315E+00   0.274E-04 0.123E-03 0.943E-05
   -.487E+01 -.178E+02 -.150E+01   0.523E+01 0.191E+02 0.161E+01   -.102E+01 -.374E+01 -.315E+00   -.336E-04 -.123E-03 -.209E-04
 -----------------------------------------------------------------------------------------------
   0.712E-05 0.304E-05 0.995E-05   0.000E+00 0.000E+00 0.000E+00   0.225E-05 -.779E-06 0.286E-05   -.618E-05 -.161E-06 -.115E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88829      4.59140      4.96552         0.667593      2.442783      0.206138
      5.11171      5.40860      5.03448        -0.667590     -2.442780     -0.206137
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000002      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165554 eV

  energy  without entropy=       -6.63165554  energy(sigma->0) =       -6.63165554
 d Force =-0.8323729E-06[-0.390E-03, 0.389E-03]  d Energy =-0.6350216E-06-0.197E-06
 d Force =-0.3426760E-05[ 0.305E-02,-0.305E-02]  d Ewald  =-0.3427470E-05 0.710E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631656  see above
  kinetic energy EKIN   =         0.026950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.74 K)
  nose potential ES     =        -0.002690
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607366 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0787: real time      0.0787
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3670: real time      1.3712


--------------------------------------- Ionic step       82  -------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0789
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0499: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1241: real time      0.1241
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4401: real time      0.4405

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3607813E-05  (-0.1123274E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.70136E-04    rms(broyden)= 0.70105E-04
  rms(prec ) = 0.90363E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157404
  -Hartree energ DENC   =       -25.72609956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07753825
  PAW double counting   =        17.67293621      -17.71283821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71845546
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165829 eV

  energy without entropy =       -6.63165829  energy(sigma->0) =       -6.63165829


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0434: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1665: real time      0.1669

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2625515E-06  (-0.3472667E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157404
  -Hartree energ DENC   =       -25.72642850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07758677
  PAW double counting   =        17.67385693      -17.71376220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71817202
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165856 eV

  energy without entropy =       -6.63165856  energy(sigma->0) =       -6.63165856


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1656       2 -41.1655
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4009     alpha+bet : -0.0552

 val. band max:       -9.8590860096   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1747148567   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6843711529
 Fermi energy:        -9.7838200510

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8591      2.00000
      2      -0.1747      0.00000
      3       0.0142      0.00000
      4       0.9081      0.00000
      5       0.9129      0.00000
      6       1.3275      0.00000
      7       1.3625      0.00000
      8       1.4040      0.00000
      9       1.7911      0.00000
     10       2.2571      0.00000
     11       2.2758      0.00000
     12       2.6792      0.00000
     13       2.6850      0.00000
     14       2.7259      0.00000
     15       2.8136      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  -0.006  -0.000  -0.002
 -4.032  -6.861  -0.012  -0.001  -0.003
 -0.006  -0.012  -0.330   0.001   0.003
 -0.000  -0.001   0.001  -0.342   0.000
 -0.002  -0.003   0.003   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.270   0.017   0.074
 -0.390   0.057  -0.040  -0.003  -0.011
  0.270  -0.040   0.027   0.002   0.008
  0.017  -0.003   0.002   0.000   0.000
  0.074  -0.011   0.008   0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1454: real time      0.1454
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1138: real time      0.1138
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1207: real time      0.1209
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55724    13.01770    -2.66888     4.27619     1.01128     0.27651
  Hartree     7.90679    10.07902     7.74112     0.62457     0.14771     0.04039
  E(xc)      -5.70849    -5.51177    -5.72350     0.05813     0.01375     0.00376
  Local     -15.31759   -27.26489   -14.40633    -3.48263    -0.82361    -0.22520
  n-local    -4.87485    -5.45278    -4.83072    -0.17078    -0.04039    -0.01102
  augment     0.24188     0.20971     0.24429    -0.00948    -0.00224    -0.00062
  Kinetic    19.12580    12.88837    19.60153    -1.84290    -0.43583    -0.11915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17397    -2.02490    -0.03275    -0.54691    -0.12935    -0.03533
  in kB      -0.27873    -3.24425    -0.05248    -0.87624    -0.20724    -0.05660
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.279      -3.244       0.033      -0.876      -0.213      -0.058

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.488E+01 0.178E+02 0.115E+01   -.523E+01 -.191E+02 -.124E+01   0.102E+01 0.374E+01 0.242E+00   -.328E-04 -.124E-03 -.608E-05
   -.488E+01 -.178E+02 -.115E+01   0.523E+01 0.191E+02 0.124E+01   -.102E+01 -.374E+01 -.242E+00   0.421E-04 0.142E-03 0.224E-04
 -----------------------------------------------------------------------------------------------
   -.113E-04 -.268E-04 -.141E-04   0.000E+00 0.000E+00 0.000E+00   -.215E-05 -.144E-05 -.361E-05   0.921E-05 0.180E-04 0.164E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88813      4.59084      4.97354         0.668557      2.446305      0.158210
      5.11187      5.40916      5.02646        -0.668561     -2.446315     -0.158211
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000010     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165856 eV

  energy  without entropy=       -6.63165856  energy(sigma->0) =       -6.63165856
 d Force = 0.1732353E-06[-0.387E-03, 0.387E-03]  d Energy = 0.3013378E-05-0.284E-05
 d Force =-0.2724791E-05[ 0.303E-02,-0.303E-02]  d Ewald  =-0.2725351E-05 0.561E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1559


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631659  see above
  kinetic energy EKIN   =         0.026776
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.72 K)
  nose potential ES     =        -0.002522
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3691: real time      1.3715


--------------------------------------- Ionic step       83  -------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0502: real time      0.0521
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1279: real time      0.1279
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4429: real time      0.4450

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8341541E-06  (-0.1503229E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.66866E-04    rms(broyden)= 0.66830E-04
  rms(prec ) = 0.88469E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157605
  -Hartree energ DENC   =       -25.72737726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07775189
  PAW double counting   =        17.67657932      -17.71649599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71737790
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165746 eV

  energy without entropy =       -6.63165746  energy(sigma->0) =       -6.63165746


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1820: real time      0.1823

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5402625E-06  (-0.3245336E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157605
  -Hartree energ DENC   =       -25.72704729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07770140
  PAW double counting   =        17.67560912      -17.71552258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766113
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165800 eV

  energy without entropy =       -6.63165800  energy(sigma->0) =       -6.63165800


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1652
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4176     alpha+bet : -0.0552

 val. band max:       -9.8588305664   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1883994245   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6704311420
 Fermi energy:        -9.7836703779

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1884      0.00000
      3       0.0125      0.00000
      4       0.9082      0.00000
      5       0.9091      0.00000
      6       1.3284      0.00000
      7       1.3490      0.00000
      8       1.3621      0.00000
      9       1.7810      0.00000
     10       2.2107      0.00000
     11       2.2297      0.00000
     12       2.6691      0.00000
     13       2.6751      0.00000
     14       2.7167      0.00000
     15       2.8200      0.00000
     16       2.8443      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006  -0.000  -0.002
 -4.032  -6.861  -0.012  -0.001  -0.003
 -0.006  -0.012  -0.330   0.001   0.003
 -0.000  -0.001   0.001  -0.342   0.000
 -0.002  -0.003   0.003   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.270   0.012   0.074
 -0.390   0.057  -0.040  -0.002  -0.011
  0.270  -0.040   0.028   0.001   0.008
  0.012  -0.002   0.001   0.000   0.000
  0.074  -0.011   0.008   0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1485: real time      0.1485
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1239: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55486    13.04917    -2.70273     4.28478     0.70571     0.19296
  Hartree     7.90707    10.08362     7.73598     0.62582     0.10307     0.02819
  E(xc)      -5.70861    -5.51148    -5.72410     0.05825     0.00960     0.00262
  Local     -15.31949   -27.29050   -14.37853    -3.48959    -0.57474    -0.15715
  n-local    -4.87489    -5.45396    -4.82933    -0.17112    -0.02819    -0.00769
  augment     0.24187     0.20964     0.24437    -0.00950    -0.00157    -0.00044
  Kinetic    19.12449    12.87469    19.61577    -1.84658    -0.30413    -0.08315
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17469    -2.02908    -0.02882    -0.54793    -0.09025    -0.02466
  in kB      -0.27988    -3.25095    -0.04618    -0.87788    -0.14460    -0.03950
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.280      -3.251       0.039      -0.878      -0.149      -0.041

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.488E+01 0.179E+02 0.804E+00   -.524E+01 -.192E+02 -.863E+00   0.102E+01 0.374E+01 0.169E+00   0.294E-04 0.105E-03 0.141E-06
   -.488E+01 -.179E+02 -.804E+00   0.524E+01 0.192E+02 0.863E+00   -.102E+01 -.374E+01 -.169E+00   -.387E-04 -.135E-03 -.103E-04
 -----------------------------------------------------------------------------------------------
   0.117E-04 0.418E-04 0.969E-05   0.000E+00 0.000E+00 0.000E+00   0.106E-05 0.325E-05 0.258E-05   -.929E-05 -.296E-04 -.102E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88802      4.59043      4.98156         0.669199      2.448565      0.110335
      5.11198      5.40957      5.01844        -0.669195     -2.448550     -0.110333
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000015      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165800 eV

  energy  without entropy=       -6.63165800  energy(sigma->0) =       -6.63165800
 d Force = 0.9964481E-06[-0.384E-03, 0.386E-03]  d Energy =-0.5564432E-06 0.155E-05
 d Force =-0.2012310E-05[ 0.301E-02,-0.301E-02]  d Ewald  =-0.2012721E-05 0.412E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1557: real time      0.1557


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631658  see above
  kinetic energy EKIN   =         0.026588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.54 K)
  nose potential ES     =        -0.002339
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607367 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0800: real time      0.0800
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0101: real time      0.0101
     LOOP+:  cpu time      1.3909: real time      1.3947


--------------------------------------- Ionic step       84  -------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0657: real time      0.0660
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1325: real time      0.1326
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4454: real time      0.4459

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7500168E-05  (-0.1265800E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.43810E-04    rms(broyden)= 0.43760E-04
  rms(prec ) = 0.93923E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157735
  -Hartree energ DENC   =       -25.72593440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07756842
  PAW double counting   =        17.67293182      -17.71283712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71864245
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164996 eV

  energy without entropy =       -6.63164996  energy(sigma->0) =       -6.63164996


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1244: real time      0.1244
    MIXING:  cpu time      0.1229: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      0.4144: real time      0.4163

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1933971E-05  (-0.9138756E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.28877E-04    rms(broyden)= 0.28874E-04
  rms(prec ) = 0.76552E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4667
  2.4667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157735
  -Hartree energ DENC   =       -25.72620162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07760186
  PAW double counting   =        17.67359438      -17.71350166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71840863
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165189 eV

  energy without entropy =       -6.63165189  energy(sigma->0) =       -6.63165189


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0432: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1245: real time      0.1245
    MIXING:  cpu time      0.1223: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4125: real time      0.4130

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5194768E-05  (-0.6826816E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.17519E-04    rms(broyden)= 0.17518E-04
  rms(prec ) = 0.46940E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6468
  1.2898  2.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157735
  -Hartree energ DENC   =       -25.72676549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766716
  PAW double counting   =        17.67473631      -17.71464757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791127
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165709 eV

  energy without entropy =       -6.63165709  energy(sigma->0) =       -6.63165709


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1228: real time      0.1228
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4281: real time      0.4282

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2063682E-05  (-0.1201514E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.68004E-05    rms(broyden)= 0.68004E-05
  rms(prec ) = 0.30181E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6129
  7.5885  1.0260  2.2241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157735
  -Hartree energ DENC   =       -25.72665121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764259
  PAW double counting   =        17.67419485      -17.71410449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71800468
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165915 eV

  energy without entropy =       -6.63165915  energy(sigma->0) =       -6.63165915


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0655: real time      0.0657
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1255: real time      0.1257
    MIXING:  cpu time      0.1252: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time      0.4235: real time      0.4240

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3286581E-05  (-0.1194151E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.17938E-05    rms(broyden)= 0.17938E-05
  rms(prec ) = 0.24469E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4046
  8.3307  1.0088  2.1395  2.1395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157735
  -Hartree energ DENC   =       -25.72677425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764410
  PAW double counting   =        17.67409892      -17.71400840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788659
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166244 eV

  energy without entropy =       -6.63166244  energy(sigma->0) =       -6.63166244


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1670: real time      0.1671

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1111489E-07  (-0.2674838E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157735
  -Hartree energ DENC   =       -25.72679748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764755
  PAW double counting   =        17.67419561      -17.71410530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786660
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166245 eV

  energy without entropy =       -6.63166245  energy(sigma->0) =       -6.63166245


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3941     alpha+bet : -0.0552

 val. band max:       -9.8589332985   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691341045   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6897991939
 Fermi energy:        -9.7836292789

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1691      0.00000
      3       0.0136      0.00000
      4       0.9110      0.00000
      5       0.9141      0.00000
      6       1.3421      0.00000
      7       1.3723      0.00000
      8       1.4049      0.00000
      9       1.8079      0.00000
     10       2.2664      0.00000
     11       2.2669      0.00000
     12       2.6818      0.00000
     13       2.6846      0.00000
     14       2.7262      0.00000
     15       2.8426      0.00000
     16       2.8685      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006  -0.000  -0.002
 -4.032  -6.861  -0.012  -0.000  -0.003
 -0.006  -0.012  -0.330   0.000   0.003
 -0.000  -0.000   0.000  -0.343   0.000
 -0.002  -0.003   0.003   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.271   0.007   0.074
 -0.390   0.057  -0.040  -0.001  -0.011
  0.271  -0.040   0.028   0.001   0.008
  0.007  -0.001   0.001   0.000   0.000
  0.074  -0.011   0.008   0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1540: real time      0.1540
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1231: real time      0.1231
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1262: real time      0.1265
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55332    13.06934    -2.72445     4.29033     0.40025     0.10944
  Hartree     7.90733    10.08666     7.73278     0.62663     0.05846     0.01599
  E(xc)      -5.70852    -5.51115    -5.72433     0.05832     0.00544     0.00149
  Local     -15.32078   -27.30712   -14.36075    -3.49412    -0.32597    -0.08913
  n-local    -4.87498    -5.45479    -4.82849    -0.17134    -0.01599    -0.00436
  augment     0.24187     0.20961     0.24445    -0.00951    -0.00089    -0.00025
  Kinetic    19.12395    12.86615    19.62516    -1.84898    -0.17249    -0.04716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17470    -2.03156    -0.02587    -0.54868    -0.05119    -0.01399
  in kB      -0.27990    -3.25491    -0.04145    -0.87908    -0.08202    -0.02241
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.280      -3.255       0.043      -0.879      -0.085      -0.023

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.489E+01 0.179E+02 0.456E+00   -.524E+01 -.192E+02 -.489E+00   0.102E+01 0.375E+01 0.956E-01   0.121E-05 0.436E-05 -.229E-06
   -.489E+01 -.179E+02 -.456E+00   0.524E+01 0.192E+02 0.489E+00   -.102E+01 -.375E+01 -.956E-01   -.220E-05 -.788E-05 -.196E-06
 -----------------------------------------------------------------------------------------------
   0.857E-06 0.324E-05 0.271E-06   0.000E+00 0.000E+00 0.000E+00   0.922E-07 0.396E-06 0.831E-07   -.990E-06 -.352E-05 -.425E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88795      4.59017      4.98955         0.669691      2.450214      0.062566
      5.11205      5.40983      5.01045        -0.669691     -2.450214     -0.062567
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166245 eV

  energy  without entropy=       -6.63166245  energy(sigma->0) =       -6.63166245
 d Force = 0.1182561E-05[-0.381E-03, 0.383E-03]  d Energy = 0.4449686E-05-0.327E-05
 d Force =-0.1294734E-05[ 0.299E-02,-0.299E-02]  d Ewald  =-0.1294999E-05 0.264E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1556: real time      0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631662  see above
  kinetic energy EKIN   =         0.026389
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.23 K)
  nose potential ES     =        -0.002144
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0816: real time      0.0816
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      3.0732: real time      3.0799


--------------------------------------- Ionic step       85  -------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0440: real time      0.0441
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1218: real time      0.1219
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4280: real time      0.4281

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5710916E-05  (-0.1716335E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.23848E-04    rms(broyden)= 0.23785E-04
  rms(prec ) = 0.83527E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157792
  -Hartree energ DENC   =       -25.72735840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07769521
  PAW double counting   =        17.67439092      -17.71430196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71734684
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165673 eV

  energy without entropy =       -6.63165673  energy(sigma->0) =       -6.63165673


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1333: real time      0.1336
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4267: real time      0.4270

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1020597E-05  (-0.1555526E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.18977E-04    rms(broyden)= 0.18972E-04
  rms(prec ) = 0.73084E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2449
  2.2449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157792
  -Hartree energ DENC   =       -25.72723106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768018
  PAW double counting   =        17.67413044      -17.71404076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71746090
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165775 eV

  energy without entropy =       -6.63165775  energy(sigma->0) =       -6.63165775


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1294: real time      0.1294
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4245: real time      0.4247

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4017901E-05  (-0.1079588E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.17101E-04    rms(broyden)= 0.17101E-04
  rms(prec ) = 0.33507E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7086
  1.0736  2.3436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157792
  -Hartree energ DENC   =       -25.72674107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762753
  PAW double counting   =        17.67349225      -17.71339998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790484
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166177 eV

  energy without entropy =       -6.63166177  energy(sigma->0) =       -6.63166177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0584
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0514: real time      0.0514
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1761: real time      0.1762

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7181826E-06  (-0.8531771E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157792
  -Hartree energ DENC   =       -25.72673324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763118
  PAW double counting   =        17.67366464      -17.71357285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791656
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166248 eV

  energy without entropy =       -6.63166248  energy(sigma->0) =       -6.63166248


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3976     alpha+bet : -0.0552

 val. band max:       -9.8589582788   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719146552   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6870436237
 Fermi energy:        -9.7836590512

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1719      0.00000
      3       0.0141      0.00000
      4       0.9100      0.00000
      5       0.9137      0.00000
      6       1.3315      0.00000
      7       1.3660      0.00000
      8       1.4066      0.00000
      9       1.7971      0.00000
     10       2.2612      0.00000
     11       2.2770      0.00000
     12       2.6825      0.00000
     13       2.6848      0.00000
     14       2.7278      0.00000
     15       2.8201      0.00000
     16       2.8677      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006  -0.000  -0.002
 -4.032  -6.861  -0.012  -0.000  -0.003
 -0.006  -0.012  -0.330   0.000   0.003
 -0.000  -0.000   0.000  -0.343   0.000
 -0.002  -0.003   0.003   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.271   0.002   0.074
 -0.390   0.057  -0.040  -0.000  -0.011
  0.271  -0.040   0.028   0.000   0.008
  0.002  -0.000   0.000   0.000   0.000
  0.074  -0.011   0.008   0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1439: real time      0.1442
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1148: real time      0.1165
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1214: real time      0.1214
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55259    13.07832    -2.73415     4.29286     0.09541     0.02609
  Hartree     7.90744    10.08801     7.73135     0.62700     0.01393     0.00381
  E(xc)      -5.70849    -5.51101    -5.72444     0.05835     0.00130     0.00035
  Local     -15.32138   -27.31450   -14.35281    -3.49619    -0.07770    -0.02125
  n-local    -4.87501    -5.45516    -4.82811    -0.17144    -0.00381    -0.00104
  augment     0.24186     0.20959     0.24448    -0.00952    -0.00021    -0.00006
  Kinetic    19.12369    12.86234    19.62934    -1.85008    -0.04112    -0.01124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17474    -2.03267    -0.02458    -0.54901    -0.01220    -0.00333
  in kB      -0.27996    -3.25669    -0.03938    -0.87962    -0.01955    -0.00534
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.280      -3.257       0.045      -0.880      -0.021      -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
 -----------------------------------------------------------------------------------------------
   0.489E+01 0.179E+02 0.109E+00   -.524E+01 -.192E+02 -.117E+00   0.102E+01 0.375E+01 0.228E-01   -.448E-05 -.129E-04 0.447E-06
   -.489E+01 -.179E+02 -.109E+00   0.524E+01 0.192E+02 0.117E+00   -.102E+01 -.375E+01 -.228E-01   0.141E-04 0.497E-04 0.961E-06
 -----------------------------------------------------------------------------------------------
   -.130E-04 -.483E-04 -.132E-05   0.000E+00 0.000E+00 0.000E+00   -.981E-06 -.398E-05 -.321E-06   0.961E-05 0.368E-04 0.141E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88791      4.59005      4.99751         0.669921      2.450934      0.014912
      5.11209      5.40995      5.00249        -0.669926     -2.450949     -0.014913
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000015     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166248 eV

  energy  without entropy=       -6.63166248  energy(sigma->0) =       -6.63166248
 d Force = 0.7117181E-06[-0.379E-03, 0.380E-03]  d Energy = 0.3464981E-07 0.677E-06
 d Force =-0.5773443E-06[ 0.297E-02,-0.297E-02]  d Ewald  =-0.5676670E-06-0.968E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1605: real time      0.1605


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631662  see above
  kinetic energy EKIN   =         0.026182
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.83 K)
  nose potential ES     =        -0.001939
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0819: real time      0.0820
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      2.2206: real time      2.2248


--------------------------------------- Ionic step       86  -------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0769
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1268: real time      0.1271
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4421: real time      0.4424

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8685527E-06  (-0.4911115E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.73135E-05    rms(broyden)= 0.70684E-05
  rms(prec ) = 0.22067E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157778
  -Hartree energ DENC   =       -25.72669413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764654
  PAW double counting   =        17.67423608      -17.71414586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796773
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166090 eV

  energy without entropy =       -6.63166090  energy(sigma->0) =       -6.63166090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0675: real time      0.0676
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1684: real time      0.1685

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3286100E-06  (-0.1742716E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157778
  -Hartree energ DENC   =       -25.72669242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764466
  PAW double counting   =        17.67418161      -17.71409128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796801
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166123 eV

  energy without entropy =       -6.63166123  energy(sigma->0) =       -6.63166123


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1655
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4152     alpha+bet : -0.0552

 val. band max:       -9.8589840044   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1859609321   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6730230723
 Fermi energy:        -9.7838150188

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1860      0.00000
      3       0.0128      0.00000
      4       0.9085      0.00000
      5       0.9092      0.00000
      6       1.3303      0.00000
      7       1.3563      0.00000
      8       1.3623      0.00000
      9       1.7810      0.00000
     10       2.2197      0.00000
     11       2.2327      0.00000
     12       2.6703      0.00000
     13       2.6749      0.00000
     14       2.7177      0.00000
     15       2.8261      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  -0.006   0.000  -0.002
 -4.032  -6.861  -0.012   0.000  -0.003
 -0.006  -0.012  -0.330  -0.000   0.003
  0.000   0.000  -0.000  -0.343  -0.000
 -0.002  -0.003   0.003  -0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.271  -0.004   0.074
 -0.390   0.057  -0.040   0.001  -0.011
  0.271  -0.040   0.028  -0.000   0.008
 -0.004   0.001  -0.000   0.000  -0.000
  0.074  -0.011   0.008  -0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1483: real time      0.1483
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1142: real time      0.1143
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1233: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55269    13.07621    -2.73195     4.29240    -0.20834    -0.05697
  Hartree     7.90744    10.08771     7.73168     0.62693    -0.03043    -0.00832
  E(xc)      -5.70851    -5.51105    -5.72442     0.05835    -0.00283    -0.00077
  Local     -15.32131   -27.31278   -14.35461    -3.49581     0.16968     0.04640
  n-local    -4.87501    -5.45507    -4.82819    -0.17142     0.00832     0.00227
  augment     0.24186     0.20959     0.24448    -0.00952     0.00046     0.00013
  Kinetic    19.12372    12.86322    19.62843    -1.84988     0.08978     0.02455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17475    -2.03242    -0.02485    -0.54895     0.02665     0.00728
  in kB      -0.27998    -3.25630    -0.03982    -0.87951     0.04269     0.01167
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.280      -3.256       0.044      -0.880       0.043       0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.489E+01 0.179E+02 -.237E+00   -.524E+01 -.192E+02 0.254E+00   0.102E+01 0.375E+01 -.498E-01   -.388E-05 -.178E-04 -.104E-06
   -.489E+01 -.179E+02 0.237E+00   0.524E+01 0.192E+02 -.254E+00   -.102E+01 -.375E+01 0.498E-01   -.198E-05 -.651E-05 0.123E-05
 -----------------------------------------------------------------------------------------------
   0.817E-05 0.324E-04 -.122E-05   0.000E+00 0.000E+00 0.000E+00   0.623E-06 0.294E-05 -.239E-06   -.586E-05 -.243E-04 0.113E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88792      4.59008      5.00544         0.669890      2.450769     -0.032565
      5.11208      5.40992      4.99456        -0.669887     -2.450757      0.032564
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000011     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166123 eV

  energy  without entropy=       -6.63166123  energy(sigma->0) =       -6.63166123
 d Force =-0.1667832E-06[-0.377E-03, 0.376E-03]  d Energy =-0.1258125E-05 0.109E-05
 d Force = 0.1351049E-06[ 0.294E-02,-0.294E-02]  d Ewald  = 0.1351305E-06-0.256E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1588


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631661  see above
  kinetic energy EKIN   =         0.025970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.37 K)
  nose potential ES     =        -0.001730
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0767: real time      0.0767
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3738: real time      1.3760


--------------------------------------- Ionic step       87  -------------------------------------------




--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0791
    SETDIJ:  cpu time      0.0656: real time      0.0674
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1270: real time      0.1270
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4444: real time      0.4463

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3534717E-05  (-0.6439785E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.13453E-04    rms(broyden)= 0.13296E-04
  rms(prec ) = 0.40156E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157695
  -Hartree energ DENC   =       -25.72651268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763152
  PAW double counting   =        17.67413770      -17.71404689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71813039
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165736 eV

  energy without entropy =       -6.63165736  energy(sigma->0) =       -6.63165736


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0669: real time      0.0670
     EDDAV:  cpu time      0.0439: real time      0.0440
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1676: real time      0.1677

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7032279E-06  (-0.9250620E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157695
  -Hartree energ DENC   =       -25.72656905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763673
  PAW double counting   =        17.67423831      -17.71414773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71807971
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165807 eV

  energy without entropy =       -6.63165807  energy(sigma->0) =       -6.63165807


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4198     alpha+bet : -0.0552

 val. band max:       -9.8590398529   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1900824981   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6689573548
 Fermi energy:        -9.7839016903

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1901      0.00000
      3       0.0126      0.00000
      4       0.9081      0.00000
      5       0.9089      0.00000
      6       1.3257      0.00000
      7       1.3456      0.00000
      8       1.3602      0.00000
      9       1.7794      0.00000
     10       2.2048      0.00000
     11       2.2257      0.00000
     12       2.6713      0.00000
     13       2.6726      0.00000
     14       2.7159      0.00000
     15       2.8180      0.00000
     16       2.8404      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.000  -0.002
 -4.032  -6.861  -0.012   0.000  -0.003
 -0.006  -0.012  -0.330  -0.000   0.003
  0.000   0.000  -0.000  -0.342  -0.000
 -0.002  -0.003   0.003  -0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.271  -0.009   0.074
 -0.390   0.057  -0.040   0.001  -0.011
  0.271  -0.040   0.028  -0.001   0.008
 -0.009   0.001  -0.001   0.000  -0.000
  0.074  -0.011   0.008  -0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1426: real time      0.1429
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1235: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55359    13.06317    -2.71800     4.28899    -0.51056    -0.13962
  Hartree     7.90732    10.08578     7.73377     0.62644    -0.07457    -0.02039
  E(xc)      -5.70851    -5.51122    -5.72422     0.05830    -0.00694    -0.00190
  Local     -15.32058   -27.30212   -14.36606    -3.49304     0.41581     0.11370
  n-local    -4.87498    -5.45456    -4.82875    -0.17129     0.02039     0.00557
  augment     0.24187     0.20962     0.24443    -0.00951     0.00114     0.00032
  Kinetic    19.12414    12.86883    19.62250    -1.84841     0.22003     0.06016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17459    -2.03075    -0.02659    -0.54852     0.06530     0.01784
  in kB      -0.27972    -3.25362    -0.04260    -0.87882     0.10462     0.02859
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.280      -3.254       0.040      -0.879       0.106       0.029

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.489E+01 0.179E+02 -.582E+00   -.524E+01 -.192E+02 0.624E+00   0.102E+01 0.375E+01 -.122E+00   0.154E-05 -.380E-06 0.445E-06
   -.489E+01 -.179E+02 0.582E+00   0.524E+01 0.192E+02 -.624E+00   -.102E+01 -.375E+01 0.122E+00   0.139E-04 0.541E-04 0.406E-06
 -----------------------------------------------------------------------------------------------
   -.203E-04 -.715E-04 0.323E-06   0.000E+00 0.000E+00 0.000E+00   -.194E-05 -.611E-05 -.218E-06   0.155E-04 0.537E-04 0.851E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88796      4.59025      5.01334         0.669606      2.449753     -0.079812
      5.11204      5.40975      4.98666        -0.669613     -2.449777      0.079813
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007     -0.000024      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165807 eV

  energy  without entropy=       -6.63165807  energy(sigma->0) =       -6.63165807
 d Force =-0.9210967E-06[-0.374E-03, 0.372E-03]  d Energy =-0.3160099E-05 0.224E-05
 d Force = 0.8381559E-06[ 0.292E-02,-0.292E-02]  d Ewald  = 0.8284894E-06 0.967E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1562: real time      0.1569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631658  see above
  kinetic energy EKIN   =         0.025757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.90 K)
  nose potential ES     =        -0.001518
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607366 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0783: real time      0.0783
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3680: real time      1.3723


--------------------------------------- Ionic step       88  -------------------------------------------




--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0502: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1319: real time      0.1320
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4455: real time      0.4459

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2335046E-05  (-0.6034469E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.33556E-04    rms(broyden)= 0.33503E-04
  rms(prec ) = 0.44781E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157542
  -Hartree energ DENC   =       -25.72685093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766144
  PAW double counting   =        17.67508319      -17.71499402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782123
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165970 eV

  energy without entropy =       -6.63165970  energy(sigma->0) =       -6.63165970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0571
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1676: real time      0.1676

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1617180E-06  (-0.1228546E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157542
  -Hartree energ DENC   =       -25.72678849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765158
  PAW double counting   =        17.67485494      -17.71476516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787459
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165986 eV

  energy without entropy =       -6.63165986  energy(sigma->0) =       -6.63165986


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4071     alpha+bet : -0.0552

 val. band max:       -9.8589372933   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1793634377   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6795738556
 Fermi energy:        -9.7837118498

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1794      0.00000
      3       0.0131      0.00000
      4       0.9090      0.00000
      5       0.9106      0.00000
      6       1.3388      0.00000
      7       1.3622      0.00000
      8       1.3747      0.00000
      9       1.7961      0.00000
     10       2.2303      0.00000
     11       2.2458      0.00000
     12       2.6744      0.00000
     13       2.6813      0.00000
     14       2.7187      0.00000
     15       2.8333      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  -0.006   0.000  -0.002
 -4.032  -6.861  -0.012   0.001  -0.003
 -0.006  -0.012  -0.330  -0.001   0.003
  0.000   0.001  -0.001  -0.342  -0.000
 -0.002  -0.003   0.003  -0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.270  -0.014   0.074
 -0.390   0.057  -0.040   0.002  -0.011
  0.270  -0.040   0.028  -0.001   0.008
 -0.014   0.002  -0.001   0.000  -0.000
  0.074  -0.011   0.008  -0.000   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1428: real time      0.1445
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1242: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55529    13.03932    -2.69246     4.28267    -0.81084    -0.22174
  Hartree     7.90703    10.08218     7.73755     0.62551    -0.11843    -0.03239
  E(xc)      -5.70855    -5.51156    -5.72390     0.05822    -0.01102    -0.00301
  Local     -15.31916   -27.28250   -14.38697    -3.48788     0.66036     0.18058
  n-local    -4.87490    -5.45360    -4.82975    -0.17104     0.03239     0.00884
  augment     0.24187     0.20966     0.24434    -0.00949     0.00180     0.00050
  Kinetic    19.12479    12.87898    19.61147    -1.84568     0.34944     0.09555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17447    -2.02776    -0.02998    -0.54769     0.10370     0.02833
  in kB      -0.27952    -3.24883    -0.04803    -0.87749     0.16615     0.04539
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.280      -3.249       0.034      -0.877       0.169       0.046

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.488E+01 0.179E+02 -.924E+00   -.524E+01 -.192E+02 0.992E+00   0.102E+01 0.374E+01 -.194E+00   -.159E-04 -.602E-04 -.708E-06
   -.488E+01 -.179E+02 0.924E+00   0.524E+01 0.192E+02 -.992E+00   -.102E+01 -.374E+01 0.194E+00   -.259E-04 -.923E-04 0.947E-06
 -----------------------------------------------------------------------------------------------
   0.575E-04 0.210E-03 -.876E-05   0.000E+00 0.000E+00 0.000E+00   0.441E-05 0.161E-04 -.880E-06   -.418E-04 -.153E-03 0.240E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88804      4.59056      5.02120         0.669098      2.447905     -0.126805
      5.11196      5.40944      4.97880        -0.669078     -2.447831      0.126795
 -----------------------------------------------------------------------------------
    total drift:                                0.000020      0.000074     -0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165986 eV

  energy  without entropy=       -6.63165986  energy(sigma->0) =       -6.63165986
 d Force =-0.1191853E-05[-0.371E-03, 0.369E-03]  d Energy = 0.1793536E-05-0.299E-05
 d Force = 0.1527782E-05[ 0.290E-02,-0.289E-02]  d Ewald  = 0.1528082E-05-0.300E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1568: real time      0.1569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631660  see above
  kinetic energy EKIN   =         0.025548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.47 K)
  nose potential ES     =        -0.001308
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0752: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3668: real time      1.3707


--------------------------------------- Ionic step       89  -------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1282: real time      0.1282
    MIXING:  cpu time      0.1202: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4334: real time      0.4335

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3379589E-07  (-0.8719111E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.36447E-04    rms(broyden)= 0.36395E-04
  rms(prec ) = 0.48759E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157322
  -Hartree energ DENC   =       -25.72675069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763239
  PAW double counting   =        17.67475636      -17.71466486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789252
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165966 eV

  energy without entropy =       -6.63165966  energy(sigma->0) =       -6.63165966


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0592
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0580: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1844: real time      0.1847

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4708135E-07  (-0.1441908E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157322
  -Hartree energ DENC   =       -25.72678963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763911
  PAW double counting   =        17.67490020      -17.71480913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785990
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165971 eV

  energy without entropy =       -6.63165971  energy(sigma->0) =       -6.63165971


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3914     alpha+bet : -0.0552

 val. band max:       -9.8589299483   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668431030   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6920868453
 Fermi energy:        -9.7835930452

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1668      0.00000
      3       0.0140      0.00000
      4       0.9121      0.00000
      5       0.9151      0.00000
      6       1.3404      0.00000
      7       1.3733      0.00000
      8       1.4094      0.00000
      9       1.8097      0.00000
     10       2.2693      0.00000
     11       2.2783      0.00000
     12       2.6830      0.00000
     13       2.6909      0.00000
     14       2.7301      0.00000
     15       2.8361      0.00000
     16       2.8741      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.000  -0.002
 -4.032  -6.861  -0.012   0.001  -0.003
 -0.006  -0.012  -0.330  -0.001   0.003
  0.000   0.001  -0.001  -0.342  -0.000
 -0.002  -0.003   0.003  -0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.270  -0.019   0.074
 -0.390   0.057  -0.040   0.003  -0.011
  0.270  -0.040   0.027  -0.002   0.008
 -0.019   0.003  -0.002   0.000  -0.001
  0.074  -0.011   0.008  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1441: real time      0.1441
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1139: real time      0.1139
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1232: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55777    13.00485    -2.65550     4.27349    -1.10879    -0.30323
  Hartree     7.90666    10.07704     7.74306     0.62417    -0.16194    -0.04429
  E(xc)      -5.70857    -5.51201    -5.72339     0.05809    -0.01507    -0.00412
  Local     -15.31712   -27.25425   -14.41726    -3.48040     0.90302     0.24695
  n-local    -4.87480    -5.45223    -4.83122    -0.17067     0.04429     0.01209
  augment     0.24187     0.20974     0.24425    -0.00947     0.00246     0.00067
  Kinetic    19.12587    12.89375    19.59566    -1.84172     0.47784     0.13066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17411    -2.02336    -0.03467    -0.54652     0.14180     0.03874
  in kB      -0.27896    -3.24179    -0.05555    -0.87563     0.22720     0.06206
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.279      -3.242       0.026      -0.876       0.232       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
 -----------------------------------------------------------------------------------------------
   0.488E+01 0.178E+02 -.127E+01   -.523E+01 -.191E+02 0.136E+01   0.102E+01 0.374E+01 -.265E+00   0.202E-04 0.763E-04 -.160E-06
   -.488E+01 -.178E+02 0.127E+01   0.523E+01 0.191E+02 -.136E+01   -.102E+01 -.374E+01 0.265E+00   0.272E-04 0.100E-03 -.322E-05
 -----------------------------------------------------------------------------------------------
   -.662E-04 -.246E-03 0.145E-04   0.000E+00 0.000E+00 0.000E+00   -.516E-05 -.200E-04 0.176E-05   0.474E-04 0.177E-03 -.338E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88816      4.59101      5.02902         0.668370      2.445171     -0.173491
      5.11184      5.40899      4.97098        -0.668394     -2.445261      0.173504
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024     -0.000089      0.000013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165971 eV

  energy  without entropy=       -6.63165971  energy(sigma->0) =       -6.63165971
 d Force =-0.7145117E-06[-0.367E-03, 0.366E-03]  d Energy =-0.1484325E-06-0.566E-06
 d Force = 0.2200419E-05[ 0.287E-02,-0.287E-02]  d Ewald  = 0.2200846E-05-0.428E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1581: real time      0.1581


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631660  see above
  kinetic energy EKIN   =         0.025345
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.11 K)
  nose potential ES     =        -0.001103
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0754: real time      0.0754
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3746: real time      1.3764


--------------------------------------- Ionic step       90  -------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0785
    SETDIJ:  cpu time      0.0655: real time      0.0657
     EDDAV:  cpu time      0.0504: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1262: real time      0.1263
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4422: real time      0.4444

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1046255E-05  (-0.8543516E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.29320E-04    rms(broyden)= 0.29239E-04
  rms(prec ) = 0.49526E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157037
  -Hartree energ DENC   =       -25.72698314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765709
  PAW double counting   =        17.67569724      -17.71560673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767987
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165862 eV

  energy without entropy =       -6.63165862  energy(sigma->0) =       -6.63165862


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0589
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1686: real time      0.1687

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2384246E-06  (-0.3193261E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157037
  -Hartree energ DENC   =       -25.72695070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765437
  PAW double counting   =        17.67568693      -17.71559636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770988
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165886 eV

  energy without entropy =       -6.63165886  energy(sigma->0) =       -6.63165886


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3973     alpha+bet : -0.0552

 val. band max:       -9.8588549397   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720728724   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6867820673
 Fermi energy:        -9.7835641637

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1721      0.00000
      3       0.0141      0.00000
      4       0.9092      0.00000
      5       0.9133      0.00000
      6       1.3322      0.00000
      7       1.3640      0.00000
      8       1.4067      0.00000
      9       1.7997      0.00000
     10       2.2626      0.00000
     11       2.2780      0.00000
     12       2.6813      0.00000
     13       2.6887      0.00000
     14       2.7272      0.00000
     15       2.8214      0.00000
     16       2.8663      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.001  -0.002
 -4.032  -6.861  -0.012   0.001  -0.003
 -0.006  -0.012  -0.330  -0.001   0.003
  0.001   0.001  -0.001  -0.342  -0.000
 -0.002  -0.003   0.003  -0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.270  -0.024   0.074
 -0.390   0.057  -0.040   0.004  -0.011
  0.270  -0.040   0.027  -0.002   0.007
 -0.024   0.004  -0.002   0.000  -0.001
  0.074  -0.011   0.007  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1503: real time      0.1503
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0158: real time      0.0162
    MIXING:  cpu time      0.1236: real time      0.1238
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56103    12.95992    -2.60732     4.26149    -1.40408    -0.38400
  Hartree     7.90616    10.07032     7.75023     0.62241    -0.20507    -0.05609
  E(xc)      -5.70863    -5.51263    -5.72276     0.05793    -0.01908    -0.00522
  Local     -15.31444   -27.21738   -14.45675    -3.47063     1.14351     0.31273
  n-local    -4.87466    -5.45044    -4.83313    -0.17019     0.05608     0.01531
  augment     0.24188     0.20983     0.24415    -0.00945     0.00311     0.00084
  Kinetic    19.12721    12.91295    19.57497    -1.83655     0.60509     0.16546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17376    -2.01768    -0.04087    -0.54498     0.17956     0.04904
  in kB      -0.27840    -3.23268    -0.06548    -0.87315     0.28768     0.07857
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.278      -3.232       0.015      -0.873       0.294       0.080

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.487E+01 0.178E+02 -.160E+01   -.522E+01 -.191E+02 0.172E+01   0.102E+01 0.373E+01 -.336E+00   -.178E-04 -.598E-04 0.976E-05
   -.487E+01 -.178E+02 0.160E+01   0.522E+01 0.191E+02 -.172E+01   -.102E+01 -.373E+01 0.336E+00   -.257E-04 -.966E-04 0.827E-05
 -----------------------------------------------------------------------------------------------
   0.585E-04 0.212E-03 -.207E-04   0.000E+00 0.000E+00 0.000E+00   0.511E-05 0.181E-04 -.207E-05   -.434E-04 -.156E-03 0.180E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88831      4.59159      5.03680         0.667467      2.441737     -0.219956
      5.11169      5.40841      4.96320        -0.667446     -2.441664      0.219952
 -----------------------------------------------------------------------------------
    total drift:                                0.000020      0.000073     -0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165886 eV

  energy  without entropy=       -6.63165886  energy(sigma->0) =       -6.63165886
 d Force = 0.2047567E-06[-0.363E-03, 0.364E-03]  d Energy =-0.8549121E-06 0.106E-05
 d Force = 0.2852810E-05[ 0.285E-02,-0.285E-02]  d Ewald  = 0.2853362E-05-0.552E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1621: real time      0.1622


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631659  see above
  kinetic energy EKIN   =         0.025153
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.88 K)
  nose potential ES     =        -0.000906
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3775: real time      1.3817


--------------------------------------- Ionic step       91  -------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0433: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1219: real time      0.1219
    MIXING:  cpu time      0.1233: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4313: real time      0.4315

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1063780E-05  (-0.8819865E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.36901E-04    rms(broyden)= 0.36842E-04
  rms(prec ) = 0.55919E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156689
  -Hartree energ DENC   =       -25.72693112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765363
  PAW double counting   =        17.67652585      -17.71643524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772611
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165968 eV

  energy without entropy =       -6.63165968  energy(sigma->0) =       -6.63165968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0667: real time      0.0669
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1814: real time      0.1817

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2381864E-06  (-0.1683237E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156689
  -Hartree energ DENC   =       -25.72691312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765257
  PAW double counting   =        17.67653039      -17.71643978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774329
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165992 eV

  energy without entropy =       -6.63165992  energy(sigma->0) =       -6.63165992


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3990     alpha+bet : -0.0552

 val. band max:       -9.8588716466   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733708965   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6855007501
 Fermi energy:        -9.7835933868

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1734      0.00000
      3       0.0141      0.00000
      4       0.9089      0.00000
      5       0.9133      0.00000
      6       1.3295      0.00000
      7       1.3627      0.00000
      8       1.4057      0.00000
      9       1.7964      0.00000
     10       2.2606      0.00000
     11       2.2766      0.00000
     12       2.6808      0.00000
     13       2.6870      0.00000
     14       2.7270      0.00000
     15       2.8168      0.00000
     16       2.8642      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.001  -0.002
 -4.032  -6.861  -0.012   0.001  -0.003
 -0.006  -0.012  -0.330  -0.001   0.003
  0.001   0.001  -0.001  -0.342  -0.000
 -0.002  -0.003   0.003  -0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.269  -0.029   0.074
 -0.390   0.057  -0.040   0.004  -0.011
  0.269  -0.040   0.027  -0.003   0.007
 -0.029   0.004  -0.003   0.000  -0.001
  0.074  -0.011   0.007  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1520: real time      0.1538
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1126: real time      0.1127
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1223: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56503    12.90469    -2.54809     4.24672    -1.69640    -0.46397
  Hartree     7.90557    10.06210     7.75906     0.62026    -0.24777    -0.06777
  E(xc)      -5.70869    -5.51337    -5.72195     0.05773    -0.02306    -0.00631
  Local     -15.31116   -27.17212   -14.50531    -3.45860     1.38158     0.37786
  n-local    -4.87451    -5.44825    -4.83549    -0.16960     0.06775     0.01850
  augment     0.24189     0.20996     0.24404    -0.00942     0.00376     0.00102
  Kinetic    19.12894    12.93660    19.54964    -1.83018     0.73107     0.19992
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17324    -2.01066    -0.04836    -0.54309     0.21694     0.05925
  in kB      -0.27756    -3.22144    -0.07748    -0.87013     0.34758     0.09494
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.278      -3.221       0.002      -0.870       0.355       0.097

 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
 -----------------------------------------------------------------------------------------------
   0.486E+01 0.178E+02 -.194E+01   -.522E+01 -.191E+02 0.208E+01   0.102E+01 0.373E+01 -.407E+00   0.275E-04 0.106E-03 -.890E-05
   -.486E+01 -.178E+02 0.194E+01   0.522E+01 0.191E+02 -.208E+01   -.102E+01 -.373E+01 0.407E+00   0.219E-04 0.767E-04 -.876E-05
 -----------------------------------------------------------------------------------------------
   -.704E-04 -.254E-03 0.288E-04   0.000E+00 0.000E+00 0.000E+00   -.598E-05 -.209E-04 0.214E-05   0.495E-04 0.183E-03 -.177E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88850      4.59231      5.04454         0.666326      2.437368     -0.266179
      5.11150      5.40769      4.95546        -0.666353     -2.437460      0.266193
 -----------------------------------------------------------------------------------
    total drift:                               -0.000027     -0.000092      0.000013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165992 eV

  energy  without entropy=       -6.63165992  energy(sigma->0) =       -6.63165992
 d Force = 0.9457323E-06[-0.360E-03, 0.362E-03]  d Energy = 0.1063542E-05-0.118E-06
 d Force = 0.3482171E-05[ 0.283E-02,-0.282E-02]  d Ewald  = 0.3482837E-05-0.666E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631660  see above
  kinetic energy EKIN   =         0.024974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.81 K)
  nose potential ES     =        -0.000720
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0758: real time      0.0758
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3750: real time      1.3787


--------------------------------------- Ionic step       92  -------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0585: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1222: real time      0.1222
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4445: real time      0.4448

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2505597E-05  (-0.8169991E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.41579E-04    rms(broyden)= 0.41527E-04
  rms(prec ) = 0.54276E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156279
  -Hartree energ DENC   =       -25.72677978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764621
  PAW double counting   =        17.67751344      -17.71742297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786830
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166219 eV

  energy without entropy =       -6.63166219  energy(sigma->0) =       -6.63166219


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0579
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1673: real time      0.1674

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6707818E-07  (-0.2024034E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156279
  -Hartree energ DENC   =       -25.72677823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764587
  PAW double counting   =        17.67750673      -17.71741625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786959
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166225 eV

  energy without entropy =       -6.63166225  energy(sigma->0) =       -6.63166225


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4022     alpha+bet : -0.0552

 val. band max:       -9.8589347965   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1752567625   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6836780340
 Fermi energy:        -9.7836539083

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1753      0.00000
      3       0.0136      0.00000
      4       0.9094      0.00000
      5       0.9131      0.00000
      6       1.3272      0.00000
      7       1.3651      0.00000
      8       1.3987      0.00000
      9       1.7911      0.00000
     10       2.2526      0.00000
     11       2.2684      0.00000
     12       2.6780      0.00000
     13       2.6816      0.00000
     14       2.7261      0.00000
     15       2.8160      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  -0.006   0.001  -0.002
 -4.032  -6.861  -0.012   0.002  -0.003
 -0.006  -0.012  -0.331  -0.002   0.003
  0.001   0.002  -0.002  -0.342  -0.000
 -0.002  -0.003   0.003  -0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.269  -0.034   0.073
 -0.390   0.057  -0.039   0.005  -0.011
  0.269  -0.039   0.027  -0.003   0.007
 -0.034   0.005  -0.003   0.000  -0.001
  0.073  -0.011   0.007  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1495: real time      0.1496
    FORLOC:  cpu time      0.0094: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0196
    STRESS:  cpu time      0.1133: real time      0.1135
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56979    12.83934    -2.47799     4.22922    -1.98545    -0.54306
  Hartree     7.90487    10.05238     7.76952     0.61770    -0.28999    -0.07932
  E(xc)      -5.70874    -5.51425    -5.72100     0.05749    -0.02699    -0.00738
  Local     -15.30727   -27.11858   -14.56278    -3.44435     1.61699     0.44228
  n-local    -4.87432    -5.44567    -4.83828    -0.16890     0.07930     0.02165
  augment     0.24190     0.21011     0.24391    -0.00938     0.00440     0.00119
  Kinetic    19.13101    12.96458    19.51969    -1.82264     0.85564     0.23400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17260    -2.00234    -0.05719    -0.54086     0.25391     0.06936
  in kB      -0.27654    -3.20811    -0.09164    -0.86656     0.40681     0.11113
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.276      -3.207      -0.013      -0.866       0.416       0.113

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.485E+01 0.177E+02 -.228E+01   -.520E+01 -.190E+02 0.244E+01   0.102E+01 0.372E+01 -.477E+00   -.273E-04 -.958E-04 0.978E-05
   -.485E+01 -.177E+02 0.228E+01   0.520E+01 0.190E+02 -.244E+01   -.102E+01 -.372E+01 0.477E+00   -.285E-04 -.104E-03 0.121E-04
 -----------------------------------------------------------------------------------------------
   0.787E-04 0.281E-03 -.372E-04   0.000E+00 0.000E+00 0.000E+00   0.632E-05 0.215E-04 -.399E-05   -.559E-04 -.199E-03 0.219E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88873      4.59316      5.05224         0.665042      2.432391     -0.312223
      5.11127      5.40684      4.94776        -0.665013     -2.432288      0.312203
 -----------------------------------------------------------------------------------
    total drift:                                0.000029      0.000103     -0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166225 eV

  energy  without entropy=       -6.63166225  energy(sigma->0) =       -6.63166225
 d Force = 0.1241619E-05[-0.358E-03, 0.360E-03]  d Energy = 0.2334489E-05-0.109E-05
 d Force = 0.4085934E-05[ 0.281E-02,-0.280E-02]  d Ewald  = 0.4096631E-05-0.107E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1574: real time      0.1592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631662  see above
  kinetic energy EKIN   =         0.024810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.91 K)
  nose potential ES     =        -0.000549
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0005: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3724: real time      1.3763


--------------------------------------- Ionic step       93  -------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0779
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1325: real time      0.1326
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4402: real time      0.4405

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1911540E-05  (-0.7413814E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.33558E-04    rms(broyden)= 0.33489E-04
  rms(prec ) = 0.51016E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155813
  -Hartree energ DENC   =       -25.72658377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763867
  PAW double counting   =        17.67854225      -17.71845192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71805007
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166028 eV

  energy without entropy =       -6.63166028  energy(sigma->0) =       -6.63166028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0573
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1822: real time      0.1826

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4793011E-06  (-0.1805741E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155813
  -Hartree energ DENC   =       -25.72660188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763869
  PAW double counting   =        17.67853626      -17.71844587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71803250
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166076 eV

  energy without entropy =       -6.63166076  energy(sigma->0) =       -6.63166076


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1656       2 -41.1654
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4189     alpha+bet : -0.0552

 val. band max:       -9.8590162504   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1887520862   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6702641642
 Fermi energy:        -9.7838782787

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1888      0.00000
      3       0.0128      0.00000
      4       0.9076      0.00000
      5       0.9090      0.00000
      6       1.3268      0.00000
      7       1.3489      0.00000
      8       1.3611      0.00000
      9       1.7785      0.00000
     10       2.2085      0.00000
     11       2.2262      0.00000
     12       2.6675      0.00000
     13       2.6757      0.00000
     14       2.7146      0.00000
     15       2.8232      0.00000
     16       2.8404      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.001  -0.002
 -4.032  -6.861  -0.012   0.002  -0.003
 -0.006  -0.012  -0.331  -0.002   0.003
  0.001   0.002  -0.002  -0.342  -0.000
 -0.002  -0.003   0.003  -0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.268  -0.040   0.073
 -0.390   0.057  -0.039   0.006  -0.011
  0.268  -0.039   0.027  -0.004   0.007
 -0.040   0.006  -0.004   0.001  -0.001
  0.073  -0.011   0.007  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1511: real time      0.1511
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1218: real time      0.1219
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.57528    12.76404    -2.39721     4.20904    -2.27096    -0.62119
  Hartree     7.90408    10.04119     7.78157     0.61476    -0.33169    -0.09074
  E(xc)      -5.70881    -5.51525    -5.71990     0.05722    -0.03087    -0.00844
  Local     -15.30280   -27.05690   -14.62902    -3.42792     1.84952     0.50591
  n-local    -4.87412    -5.44269    -4.84150    -0.16810     0.09070     0.02477
  augment     0.24191     0.21027     0.24374    -0.00934     0.00504     0.00137
  Kinetic    19.13341    12.99683    19.48519    -1.81395     0.97869     0.26767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17186    -1.99277    -0.06738    -0.53829     0.29043     0.07935
  in kB      -0.27535    -3.19277    -0.10795    -0.86243     0.46532     0.12713
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.275      -3.191      -0.030      -0.862       0.475       0.130

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.484E+01 0.177E+02 -.261E+01   -.519E+01 -.190E+02 0.280E+01   0.101E+01 0.371E+01 -.548E+00   0.212E-04 0.730E-04 -.157E-04
   -.484E+01 -.177E+02 0.261E+01   0.519E+01 0.190E+02 -.280E+01   -.101E+01 -.371E+01 0.548E+00   0.284E-04 0.105E-03 -.161E-04
 -----------------------------------------------------------------------------------------------
   -.664E-04 -.243E-03 0.386E-04   0.000E+00 0.000E+00 0.000E+00   -.551E-05 -.201E-04 0.340E-05   0.496E-04 0.178E-03 -.317E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88899      4.59415      5.05989         0.663483      2.426436     -0.358043
      5.11101      5.40585      4.94011        -0.663505     -2.426521      0.358053
 -----------------------------------------------------------------------------------
    total drift:                               -0.000022     -0.000085      0.000010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166076 eV

  energy  without entropy=       -6.63166076  energy(sigma->0) =       -6.63166076
 d Force = 0.8156062E-06[-0.356E-03, 0.358E-03]  d Energy =-0.1499317E-05 0.231E-05
 d Force = 0.4662014E-05[ 0.280E-02,-0.279E-02]  d Ewald  = 0.4662899E-05-0.885E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1559


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631661  see above
  kinetic energy EKIN   =         0.024664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.21 K)
  nose potential ES     =        -0.000395
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607367 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0767: real time      0.0767
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3828: real time      1.3847


--------------------------------------- Ionic step       94  -------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1282: real time      0.1282
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4416: real time      0.4417

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2667274E-05  (-0.1398285E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.35778E-04    rms(broyden)= 0.35720E-04
  rms(prec ) = 0.63515E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155292
  -Hartree energ DENC   =       -25.72653212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764092
  PAW double counting   =        17.67964491      -17.71955473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71809593
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165761 eV

  energy without entropy =       -6.63165761  energy(sigma->0) =       -6.63165761


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0583
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1667: real time      0.1685

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9089541E-06  (-0.6818826E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155292
  -Hartree energ DENC   =       -25.72654206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763851
  PAW double counting   =        17.67961068      -17.71952035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71808463
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165852 eV

  energy without entropy =       -6.63165852  energy(sigma->0) =       -6.63165852


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1656
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4217     alpha+bet : -0.0552

 val. band max:       -9.8590423169   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1916739038   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6673684131
 Fermi energy:        -9.7839021166

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1917      0.00000
      3       0.0124      0.00000
      4       0.9072      0.00000
      5       0.9102      0.00000
      6       1.3242      0.00000
      7       1.3414      0.00000
      8       1.3596      0.00000
      9       1.7763      0.00000
     10       2.1992      0.00000
     11       2.2218      0.00000
     12       2.6651      0.00000
     13       2.6769      0.00000
     14       2.7148      0.00000
     15       2.8151      0.00000
     16       2.8407      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.001  -0.002
 -4.032  -6.861  -0.012   0.002  -0.003
 -0.006  -0.012  -0.331  -0.002   0.003
  0.001   0.002  -0.002  -0.342  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.267  -0.045   0.073
 -0.390   0.057  -0.039   0.007  -0.011
  0.267  -0.039   0.027  -0.004   0.007
 -0.045   0.007  -0.004   0.001  -0.001
  0.073  -0.011   0.007  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1499: real time      0.1500
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1143: real time      0.1147
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1223: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.58149    12.67896    -2.30592     4.18621    -2.55269    -0.69830
  Hartree     7.90316    10.02852     7.79518     0.61143    -0.37284    -0.10200
  E(xc)      -5.70889    -5.51640    -5.71867     0.05691    -0.03470    -0.00949
  Local     -15.29771   -26.98717   -14.70386    -3.40934     2.07897     0.56871
  n-local    -4.87387    -5.43932    -4.84512    -0.16718     0.10195     0.02785
  augment     0.24192     0.21046     0.24354    -0.00929     0.00566     0.00155
  Kinetic    19.13608    13.03325    19.44614    -1.80411     1.10011     0.30090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17106    -1.98197    -0.07896    -0.53537     0.32646     0.08922
  in kB      -0.27407    -3.17546    -0.12650    -0.85776     0.52305     0.14294
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.274      -3.174      -0.049      -0.857       0.534       0.146

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.483E+01 0.177E+02 -.294E+01   -.518E+01 -.189E+02 0.316E+01   0.101E+01 0.370E+01 -.617E+00   -.302E-04 -.119E-03 0.133E-04
   -.483E+01 -.177E+02 0.294E+01   0.518E+01 0.189E+02 -.316E+01   -.101E+01 -.370E+01 0.617E+00   -.211E-04 -.739E-04 0.115E-04
 -----------------------------------------------------------------------------------------------
   0.710E-04 0.260E-03 -.393E-04   0.000E+00 0.000E+00 0.000E+00   0.602E-05 0.223E-04 -.266E-05   -.514E-04 -.193E-03 0.248E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88929      4.59526      5.06751         0.661732      2.419864     -0.403651
      5.11071      5.40474      4.93249        -0.661706     -2.419776      0.403633
 -----------------------------------------------------------------------------------
    total drift:                                0.000026      0.000089     -0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165852 eV

  energy  without entropy=       -6.63165852  energy(sigma->0) =       -6.63165852
 d Force =-0.6215727E-07[-0.355E-03, 0.355E-03]  d Energy =-0.2237621E-05 0.218E-05
 d Force = 0.5208603E-05[ 0.278E-02,-0.277E-02]  d Ewald  = 0.5209589E-05-0.986E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631659  see above
  kinetic energy EKIN   =         0.024536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.73 K)
  nose potential ES     =        -0.000261
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607365 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0772: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.3749: real time      1.3786


--------------------------------------- Ionic step       95  -------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0774
    SETDIJ:  cpu time      0.0667: real time      0.0670
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1294: real time      0.1294
    MIXING:  cpu time      0.1201: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4440: real time      0.4446

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2402390E-05  (-0.1995040E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.52819E-04    rms(broyden)= 0.52781E-04
  rms(prec ) = 0.73764E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154719
  -Hartree energ DENC   =       -25.72666111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764322
  PAW double counting   =        17.68059674      -17.72050631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796617
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166001 eV

  energy without entropy =       -6.63166001  energy(sigma->0) =       -6.63166001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0585: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1813: real time      0.1814

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4235913E-06  (-0.2495476E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154719
  -Hartree energ DENC   =       -25.72666534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764200
  PAW double counting   =        17.68056597      -17.72047552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796118
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166044 eV

  energy without entropy =       -6.63166044  energy(sigma->0) =       -6.63166044


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1653
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4132     alpha+bet : -0.0552

 val. band max:       -9.8589805876   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1846450952   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6743354925
 Fermi energy:        -9.7837818956

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1846      0.00000
      3       0.0125      0.00000
      4       0.9088      0.00000
      5       0.9115      0.00000
      6       1.3345      0.00000
      7       1.3508      0.00000
      8       1.3683      0.00000
      9       1.7869      0.00000
     10       2.2169      0.00000
     11       2.2361      0.00000
     12       2.6677      0.00000
     13       2.6820      0.00000
     14       2.7186      0.00000
     15       2.8232      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  -0.006   0.001  -0.002
 -4.032  -6.861  -0.012   0.002  -0.003
 -0.006  -0.012  -0.331  -0.002   0.003
  0.001   0.002  -0.002  -0.342  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.266  -0.050   0.073
 -0.390   0.057  -0.039   0.007  -0.011
  0.266  -0.039   0.027  -0.005   0.007
 -0.050   0.007  -0.005   0.001  -0.001
  0.073  -0.011   0.007  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1492: real time      0.1493
    FORLOC:  cpu time      0.0109: real time      0.0109
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1198: real time      0.1198
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.58841    12.58424    -2.20429     4.16079    -2.83040    -0.77433
  Hartree     7.90211    10.01438     7.81032     0.60771    -0.41340    -0.11311
  E(xc)      -5.70899    -5.51769    -5.71730     0.05656    -0.03847    -0.01052
  Local     -15.29202   -26.90950   -14.78716    -3.38863     2.30513     0.63062
  n-local    -4.87359    -5.43555    -4.84915    -0.16617     0.11304     0.03088
  augment     0.24194     0.21066     0.24330    -0.00923     0.00628     0.00173
  Kinetic    19.13901    13.07376    19.40260    -1.79315     1.21979     0.33366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17021    -1.96996    -0.09193    -0.53211     0.36197     0.09893
  in kB      -0.27270    -3.15622    -0.14729    -0.85254     0.57994     0.15851
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.273      -3.154      -0.071      -0.852       0.592       0.162

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.481E+01 0.176E+02 -.327E+01   -.516E+01 -.189E+02 0.351E+01   0.101E+01 0.369E+01 -.687E+00   0.335E-04 0.117E-03 -.200E-04
   -.481E+01 -.176E+02 0.327E+01   0.516E+01 0.189E+02 -.351E+01   -.101E+01 -.369E+01 0.687E+00   0.379E-04 0.142E-03 -.201E-04
 -----------------------------------------------------------------------------------------------
   -.991E-04 -.356E-03 0.654E-04   0.000E+00 0.000E+00 0.000E+00   -.821E-05 -.282E-04 0.676E-05   0.714E-04 0.259E-03 -.402E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88962      4.59651      5.07508         0.659691      2.412310     -0.448949
      5.11038      5.40349      4.92492        -0.659727     -2.412434      0.448981
 -----------------------------------------------------------------------------------
    total drift:                               -0.000036     -0.000125      0.000032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166044 eV

  energy  without entropy=       -6.63166044  energy(sigma->0) =       -6.63166044
 d Force =-0.7783050E-06[-0.354E-03, 0.352E-03]  d Energy = 0.1917027E-05-0.270E-05
 d Force = 0.5724018E-05[ 0.277E-02,-0.276E-02]  d Ewald  = 0.5725096E-05-0.108E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1580: real time      0.1598


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631660  see above
  kinetic energy EKIN   =         0.024428
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.48 K)
  nose potential ES     =        -0.000148
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.993
    WAVPRE:  cpu time      0.0765: real time      0.0767
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3866: real time      1.3907


--------------------------------------- Ionic step       96  -------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0777
    SETDIJ:  cpu time      0.0667: real time      0.0668
     EDDAV:  cpu time      0.0431: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1345: real time      0.1345
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4421: real time      0.4424

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1956287E-05  (-0.3236617E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.52100E-04    rms(broyden)= 0.52055E-04
  rms(prec ) = 0.69192E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154098
  -Hartree energ DENC   =       -25.72687694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764902
  PAW double counting   =        17.68138667      -17.72129602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775210
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166197 eV

  energy without entropy =       -6.63166197  energy(sigma->0) =       -6.63166197


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0592
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1834: real time      0.1835

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1357557E-07  (-0.2077478E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154098
  -Hartree energ DENC   =       -25.72687611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765029
  PAW double counting   =        17.68140919      -17.72131863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775413
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166198 eV

  energy without entropy =       -6.63166198  energy(sigma->0) =       -6.63166198


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1654
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3902     alpha+bet : -0.0552

 val. band max:       -9.8588770641   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1662579667   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6926190974
 Fermi energy:        -9.7835448367

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1663      0.00000
      3       0.0134      0.00000
      4       0.9138      0.00000
      5       0.9157      0.00000
      6       1.3446      0.00000
      7       1.3711      0.00000
      8       1.4092      0.00000
      9       1.8113      0.00000
     10       2.2716      0.00000
     11       2.2771      0.00000
     12       2.6801      0.00000
     13       2.6941      0.00000
     14       2.7323      0.00000
     15       2.8443      0.00000
     16       2.8733      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.001  -0.002
 -4.032  -6.861  -0.012   0.002  -0.003
 -0.006  -0.012  -0.331  -0.002   0.003
  0.001   0.002  -0.002  -0.342  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.265  -0.055   0.073
 -0.390   0.057  -0.039   0.008  -0.011
  0.265  -0.039   0.027  -0.005   0.007
 -0.055   0.008  -0.005   0.001  -0.001
  0.073  -0.011   0.007  -0.001   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1487: real time      0.1487
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1141: real time      0.1141
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1238: real time      0.1238
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.59604    12.48004    -2.09246     4.13280    -3.10386    -0.84920
  Hartree     7.90095     9.99881     7.82696     0.60362    -0.45334    -0.12404
  E(xc)      -5.70910    -5.51910    -5.71580     0.05618    -0.04219    -0.01154
  Local     -15.28574   -26.82403   -14.87880    -3.36583     2.52784     0.69160
  n-local    -4.87328    -5.43141    -4.85358    -0.16505     0.12396     0.03387
  augment     0.24195     0.21088     0.24302    -0.00917     0.00689     0.00189
  Kinetic    19.14222    13.11831    19.35466    -1.78108     1.33763     0.36593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16930    -1.95675    -0.10626    -0.52853     0.39693     0.10850
  in kB      -0.27124    -3.13507    -0.17024    -0.84679     0.63596     0.17384
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.271      -3.133      -0.095      -0.846       0.650       0.178

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.480E+01 0.175E+02 -.360E+01   -.515E+01 -.188E+02 0.386E+01   0.101E+01 0.368E+01 -.755E+00   -.344E-04 -.124E-03 0.200E-04
   -.480E+01 -.175E+02 0.360E+01   0.515E+01 0.188E+02 -.386E+01   -.101E+01 -.368E+01 0.755E+00   -.391E-04 -.142E-03 0.222E-04
 -----------------------------------------------------------------------------------------------
   0.992E-04 0.365E-03 -.708E-04   0.000E+00 0.000E+00 0.000E+00   0.790E-05 0.294E-04 -.631E-05   -.735E-04 -.266E-03 0.422E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88999      4.59788      5.08262         0.657502      2.404205     -0.494021
      5.11001      5.40212      4.91738        -0.657468     -2.404076      0.493987
 -----------------------------------------------------------------------------------
    total drift:                                0.000034      0.000128     -0.000035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166198 eV

  energy  without entropy=       -6.63166198  energy(sigma->0) =       -6.63166198
 d Force =-0.9546835E-06[-0.352E-03, 0.351E-03]  d Energy = 0.1546272E-05-0.250E-05
 d Force = 0.6206904E-05[ 0.276E-02,-0.274E-02]  d Ewald  = 0.6208073E-05-0.117E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1626: real time      0.1627


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631662  see above
  kinetic energy EKIN   =         0.024343
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.49 K)
  nose potential ES     =        -0.000059
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0758: real time      0.0758
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3936: real time      1.3957


--------------------------------------- Ionic step       97  -------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0674: real time      0.0674
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1297: real time      0.1297
    MIXING:  cpu time      0.1230: real time      0.1251
    --------------------------------------------
      LOOP:  cpu time      0.4478: real time      0.4499

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2673460E-05  (-0.3621501E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.45070E-04    rms(broyden)= 0.45013E-04
  rms(prec ) = 0.75813E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153433
  -Hartree energ DENC   =       -25.72706778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765950
  PAW double counting   =        17.68214174      -17.72205095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71756255
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165929 eV

  energy without entropy =       -6.63165929  energy(sigma->0) =       -6.63165929


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0568
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1806: real time      0.1807

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3852636E-06  (-0.7986174E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153433
  -Hartree energ DENC   =       -25.72703558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765799
  PAW double counting   =        17.68216642      -17.72207569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71759359
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165968 eV

  energy without entropy =       -6.63165968  energy(sigma->0) =       -6.63165968


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1651
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3994     alpha+bet : -0.0552

 val. band max:       -9.8587967960   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1743595340   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6844372620
 Fermi energy:        -9.7835343748

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1744      0.00000
      3       0.0136      0.00000
      4       0.9080      0.00000
      5       0.9125      0.00000
      6       1.3300      0.00000
      7       1.3594      0.00000
      8       1.4052      0.00000
      9       1.7988      0.00000
     10       2.2619      0.00000
     11       2.2752      0.00000
     12       2.6772      0.00000
     13       2.6911      0.00000
     14       2.7254      0.00000
     15       2.8186      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  -0.006   0.001  -0.002
 -4.032  -6.861  -0.012   0.003  -0.003
 -0.006  -0.012  -0.331  -0.003   0.003
  0.001   0.003  -0.003  -0.342  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.264  -0.060   0.072
 -0.390   0.057  -0.039   0.009  -0.011
  0.264  -0.039   0.026  -0.006   0.007
 -0.060   0.009  -0.006   0.001  -0.002
  0.072  -0.011   0.007  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1516: real time      0.1517
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1227: real time      0.1227
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.60436    12.36650    -1.97061     4.10229    -3.37288    -0.92288
  Hartree     7.89969     9.98186     7.84511     0.59916    -0.49263    -0.13480
  E(xc)      -5.70922    -5.52064    -5.71417     0.05576    -0.04585    -0.01254
  Local     -15.27890   -26.73092   -14.97868    -3.34098     2.74692     0.75161
  n-local    -4.87294    -5.42690    -4.85841    -0.16383     0.13470     0.03681
  augment     0.24197     0.21113     0.24273    -0.00910     0.00748     0.00205
  Kinetic    19.14573    13.16689    19.30244    -1.76793     1.45356     0.39767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16829    -1.94234    -0.12183    -0.52462     0.43132     0.11791
  in kB      -0.26963    -3.11198    -0.19519    -0.84053     0.69106     0.18891
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.269      -3.109      -0.121      -0.840       0.706       0.193

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.478E+01 0.175E+02 -.393E+01   -.513E+01 -.187E+02 0.422E+01   0.100E+01 0.366E+01 -.824E+00   0.354E-04 0.138E-03 -.293E-04
   -.478E+01 -.175E+02 0.393E+01   0.513E+01 0.187E+02 -.422E+01   -.100E+01 -.366E+01 0.824E+00   0.259E-04 0.910E-04 -.292E-04
 -----------------------------------------------------------------------------------------------
   -.844E-04 -.312E-03 0.708E-04   0.000E+00 0.000E+00 0.000E+00   -.683E-05 -.259E-04 0.622E-05   0.614E-04 0.229E-03 -.585E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89039      4.59939      5.09012         0.655057      2.395093     -0.538760
      5.10961      5.40061      4.90988        -0.655087     -2.395202      0.538779
 -----------------------------------------------------------------------------------
    total drift:                               -0.000030     -0.000109      0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165968 eV

  energy  without entropy=       -6.63165968  energy(sigma->0) =       -6.63165968
 d Force =-0.4433994E-06[-0.351E-03, 0.350E-03]  d Energy =-0.2301772E-05 0.186E-05
 d Force = 0.6656041E-05[ 0.275E-02,-0.274E-02]  d Ewald  = 0.6657293E-05-0.125E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1597: real time      0.1600


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631660  see above
  kinetic energy EKIN   =         0.024282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.78 K)
  nose potential ES     =         0.000006
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
    WAVPRE:  cpu time      0.0766: real time      0.0767
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.4037: real time      1.4075


--------------------------------------- Ionic step       98  -------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1236: real time      0.1236
    MIXING:  cpu time      0.1219: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4331: real time      0.4333

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3056004E-06  (-0.3304836E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.53247E-04    rms(broyden)= 0.53198E-04
  rms(prec ) = 0.87086E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152727
  -Hartree energ DENC   =       -25.72704027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765919
  PAW double counting   =        17.68296273      -17.72287190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71758244
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165899 eV

  energy without entropy =       -6.63165899  energy(sigma->0) =       -6.63165899


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1805: real time      0.1806

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5365051E-06  (-0.3028013E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152727
  -Hartree energ DENC   =       -25.72701248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765800
  PAW double counting   =        17.68298823      -17.72289744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71760953
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165953 eV

  energy without entropy =       -6.63165953  energy(sigma->0) =       -6.63165953


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1651       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4022     alpha+bet : -0.0552

 val. band max:       -9.8588047665   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1766773534   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6821274131
 Fermi energy:        -9.7835653503

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1767      0.00000
      3       0.0138      0.00000
      4       0.9068      0.00000
      5       0.9119      0.00000
      6       1.3265      0.00000
      7       1.3572      0.00000
      8       1.4033      0.00000
      9       1.7934      0.00000
     10       2.2577      0.00000
     11       2.2731      0.00000
     12       2.6754      0.00000
     13       2.6897      0.00000
     14       2.7234      0.00000
     15       2.8128      0.00000
     16       2.8577      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.001  -0.002
 -4.032  -6.861  -0.012   0.003  -0.003
 -0.006  -0.012  -0.331  -0.003   0.003
  0.001   0.003  -0.003  -0.342  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.263  -0.064   0.072
 -0.390   0.057  -0.039   0.009  -0.011
  0.263  -0.039   0.026  -0.006   0.007
 -0.064   0.009  -0.006   0.002  -0.002
  0.072  -0.011   0.007  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1529: real time      0.1532
    FORLOC:  cpu time      0.0100: real time      0.0101
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1139: real time      0.1156
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1207: real time      0.1207
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61336    12.24373    -1.83884     4.06930    -3.63724    -0.99530
  Hartree     7.89835     9.96357     7.86475     0.59435    -0.53124    -0.14538
  E(xc)      -5.70934    -5.52230    -5.71239     0.05532    -0.04944    -0.01353
  Local     -15.27153   -26.63028   -15.08669    -3.31411     2.96223     0.81059
  n-local    -4.87258    -5.42203    -4.86364    -0.16251     0.14526     0.03970
  augment     0.24198     0.21140     0.24245    -0.00903     0.00807     0.00220
  Kinetic    19.14959    13.21943    19.24606    -1.75371     1.56749     0.42888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16714    -1.92674    -0.13857    -0.52040     0.46513     0.12716
  in kB      -0.26779    -3.08698    -0.22201    -0.83377     0.74522     0.20373
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.268      -3.083      -0.148      -0.833       0.761       0.208

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.476E+01 0.174E+02 -.426E+01   -.511E+01 -.187E+02 0.456E+01   0.998E+00 0.365E+01 -.892E+00   -.298E-04 -.102E-03 0.298E-04
   -.476E+01 -.174E+02 0.426E+01   0.511E+01 0.187E+02 -.456E+01   -.998E+00 -.365E+01 0.892E+00   -.387E-04 -.150E-03 0.284E-04
 -----------------------------------------------------------------------------------------------
   0.955E-04 0.347E-03 -.858E-04   0.000E+00 0.000E+00 0.000E+00   0.781E-05 0.278E-04 -.622E-05   -.685E-04 -.253E-03 0.582E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89083      4.60102      5.09758         0.652491      2.385467     -0.583315
      5.10917      5.39898      4.90242        -0.652456     -2.385345      0.583282
 -----------------------------------------------------------------------------------
    total drift:                                0.000035      0.000122     -0.000034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165953 eV

  energy  without entropy=       -6.63165953  energy(sigma->0) =       -6.63165953
 d Force = 0.5802179E-06[-0.349E-03, 0.350E-03]  d Energy =-0.1543589E-06 0.735E-06
 d Force = 0.7070167E-05[ 0.274E-02,-0.273E-02]  d Ewald  = 0.7061630E-05 0.854E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1582


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631660  see above
  kinetic energy EKIN   =         0.024246
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.36 K)
  nose potential ES     =         0.000045
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0745: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3787: real time      1.3822


--------------------------------------- Ionic step       99  -------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0799
    SETDIJ:  cpu time      0.0672: real time      0.0673
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1281: real time      0.1283
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4399: real time      0.4404

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3672973E-05  (-0.2912837E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.60393E-04    rms(broyden)= 0.60350E-04
  rms(prec ) = 0.81234E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151982
  -Hartree energ DENC   =       -25.72681051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764870
  PAW double counting   =        17.68373323      -17.72364264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779769
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166266 eV

  energy without entropy =       -6.63166266  energy(sigma->0) =       -6.63166266


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1722: real time      0.1724

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2244427E-06  (-0.1910330E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151982
  -Hartree energ DENC   =       -25.72679994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764745
  PAW double counting   =        17.68372690      -17.72363629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780726
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166289 eV

  energy without entropy =       -6.63166289  energy(sigma->0) =       -6.63166289


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1652
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4024     alpha+bet : -0.0552

 val. band max:       -9.8589036280   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1756153960   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6832882319
 Fermi energy:        -9.7836535735

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1756      0.00000
      3       0.0137      0.00000
      4       0.9098      0.00000
      5       0.9130      0.00000
      6       1.3289      0.00000
      7       1.3618      0.00000
      8       1.3998      0.00000
      9       1.7890      0.00000
     10       2.2518      0.00000
     11       2.2696      0.00000
     12       2.6736      0.00000
     13       2.6879      0.00000
     14       2.7251      0.00000
     15       2.8136      0.00000
     16       2.8594      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.002  -0.002
 -4.032  -6.861  -0.012   0.003  -0.003
 -0.006  -0.012  -0.331  -0.003   0.003
  0.002   0.003  -0.003  -0.342  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.262  -0.069   0.072
 -0.390   0.057  -0.039   0.010  -0.011
  0.262  -0.039   0.026  -0.007   0.007
 -0.069   0.010  -0.007   0.002  -0.002
  0.072  -0.011   0.007  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1464: real time      0.1464
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1150: real time      0.1150
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1223: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.62303    12.11185    -1.69730     4.03385    -3.89677    -1.06641
  Hartree     7.89693     9.94394     7.88587     0.58917    -0.56915    -0.15577
  E(xc)      -5.70946    -5.52407    -5.71046     0.05483    -0.05297    -0.01449
  Local     -15.26362   -26.52222   -15.20274    -3.28524     3.17360     0.86851
  n-local    -4.87221    -5.41681    -4.86926    -0.16110     0.15562     0.04254
  augment     0.24201     0.21170     0.24215    -0.00896     0.00865     0.00235
  Kinetic    19.15378    13.27591    19.18555    -1.73843     1.67934     0.45953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16585    -1.90996    -0.15646    -0.51587     0.49833     0.13625
  in kB      -0.26573    -3.06009    -0.25067    -0.82651     0.79841     0.21830
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.265      -3.056      -0.177      -0.825       0.816       0.223

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.474E+01 0.173E+02 -.458E+01   -.508E+01 -.186E+02 0.491E+01   0.994E+00 0.363E+01 -.960E+00   0.407E-04 0.152E-03 -.328E-04
   -.474E+01 -.173E+02 0.458E+01   0.508E+01 0.186E+02 -.491E+01   -.994E+00 -.363E+01 0.960E+00   0.384E-04 0.136E-03 -.350E-04
 -----------------------------------------------------------------------------------------------
   -.111E-03 -.400E-03 0.109E-03   0.000E+00 0.000E+00 0.000E+00   -.873E-05 -.304E-04 0.105E-04   0.791E-04 0.287E-03 -.677E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89130      4.60278      5.10500         0.649667      2.374838     -0.627611
      5.10870      5.39722      4.89500        -0.649708     -2.374981      0.627662
 -----------------------------------------------------------------------------------
    total drift:                               -0.000041     -0.000143      0.000051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166289 eV

  energy  without entropy=       -6.63166289  energy(sigma->0) =       -6.63166289
 d Force = 0.1657925E-05[-0.347E-03, 0.351E-03]  d Energy = 0.3360910E-05-0.170E-05
 d Force = 0.7448234E-05[ 0.274E-02,-0.273E-02]  d Ewald  = 0.7449638E-05-0.140E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1595: real time      0.1598


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631663  see above
  kinetic energy EKIN   =         0.024236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.24 K)
  nose potential ES     =         0.000057
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.999
    WAVPRE:  cpu time      0.0759: real time      0.0759
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3748: real time      1.3770


--------------------------------------- Ionic step      100  -------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0771
    SETDIJ:  cpu time      0.0671: real time      0.0688
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1333: real time      0.1334
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4462: real time      0.4480

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8557517E-06  (-0.2281946E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.54822E-04    rms(broyden)= 0.54768E-04
  rms(prec ) = 0.79240E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151202
  -Hartree energ DENC   =       -25.72648584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763678
  PAW double counting   =        17.68433541      -17.72424514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71810148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166181 eV

  energy without entropy =       -6.63166181  energy(sigma->0) =       -6.63166181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7197469E-06  (-0.4026120E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151202
  -Hartree energ DENC   =       -25.72651824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763761
  PAW double counting   =        17.68433325      -17.72424292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71807068
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166253 eV

  energy without entropy =       -6.63166253  energy(sigma->0) =       -6.63166253


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1656
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4238     alpha+bet : -0.0552

 val. band max:       -9.8590353390   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1924414990   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6665938400
 Fermi energy:        -9.7839195922

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1924      0.00000
      3       0.0124      0.00000
      4       0.9067      0.00000
      5       0.9103      0.00000
      6       1.3201      0.00000
      7       1.3443      0.00000
      8       1.3580      0.00000
      9       1.7673      0.00000
     10       2.2005      0.00000
     11       2.2163      0.00000
     12       2.6592      0.00000
     13       2.6767      0.00000
     14       2.7131      0.00000
     15       2.8194      0.00000
     16       2.8366      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.002  -0.002
 -4.032  -6.861  -0.012   0.003  -0.003
 -0.006  -0.012  -0.331  -0.003   0.003
  0.002   0.003  -0.003  -0.342  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.261  -0.074   0.071
 -0.390   0.057  -0.038   0.011  -0.010
  0.261  -0.038   0.026  -0.007   0.007
 -0.074   0.011  -0.007   0.002  -0.002
  0.071  -0.010   0.007  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1592: real time      0.1596
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1210: real time      0.1210
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.63336    11.97097    -1.54609     3.99596    -4.15126    -1.13617
  Hartree     7.89543     9.92300     7.90843     0.58364    -0.60632    -0.16596
  E(xc)      -5.70959    -5.52596    -5.70841     0.05432    -0.05643    -0.01544
  Local     -15.25518   -26.40681   -15.32671    -3.25439     3.38087     0.92532
  n-local    -4.87182    -5.41124    -4.87528    -0.15958     0.16578     0.04532
  augment     0.24203     0.21202     0.24185    -0.00887     0.00921     0.00251
  Kinetic    19.15828    13.33624    19.12096    -1.72211     1.78903     0.48959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16447    -1.89204    -0.17551    -0.51103     0.53088     0.14518
  in kB      -0.26351    -3.03138    -0.28120    -0.81876     0.85057     0.23260
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.263      -3.027      -0.209      -0.817       0.869       0.238

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.472E+01 0.172E+02 -.490E+01   -.506E+01 -.185E+02 0.526E+01   0.989E+00 0.361E+01 -.103E+01   -.404E-04 -.152E-03 0.413E-04
   -.472E+01 -.172E+02 0.490E+01   0.506E+01 0.185E+02 -.526E+01   -.989E+00 -.361E+01 0.103E+01   -.322E-04 -.116E-03 0.375E-04
 -----------------------------------------------------------------------------------------------
   0.985E-04 0.367E-03 -.111E-03   0.000E+00 0.000E+00 0.000E+00   0.733E-05 0.285E-04 -.101E-04   -.726E-04 -.267E-03 0.788E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89181      4.60467      5.11240         0.646724      2.363697     -0.671866
      5.10819      5.39533      4.88760        -0.646690     -2.363569      0.671823
 -----------------------------------------------------------------------------------
    total drift:                                0.000033      0.000129     -0.000043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166253 eV

  energy  without entropy=       -6.63166253  energy(sigma->0) =       -6.63166253
 d Force = 0.2102705E-05[-0.347E-03, 0.352E-03]  d Energy =-0.3604475E-06 0.246E-05
 d Force = 0.7789106E-05[ 0.274E-02,-0.273E-02]  d Ewald  = 0.7790578E-05-0.147E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1594: real time      0.1595


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631663  see above
  kinetic energy EKIN   =         0.024251
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.42 K)
  nose potential ES     =         0.000043
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607367 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0819: real time      0.0819
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.3916: real time      1.3951


--------------------------------------- Ionic step      101  -------------------------------------------




--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0502: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1302: real time      0.1307
    MIXING:  cpu time      0.1201: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4436: real time      0.4448

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5447901E-05  (-0.3454423E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.52545E-04    rms(broyden)= 0.52494E-04
  rms(prec ) = 0.99908E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150393
  -Hartree energ DENC   =       -25.72633085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763921
  PAW double counting   =        17.68476264      -17.72467266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71824505
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165636 eV

  energy without entropy =       -6.63165636  energy(sigma->0) =       -6.63165636


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1320: real time      0.1321
    MIXING:  cpu time      0.1217: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4191: real time      0.4209

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1886604E-05  (-0.1214980E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.32511E-04    rms(broyden)= 0.32507E-04
  rms(prec ) = 0.76757E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2565
  2.2565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150393
  -Hartree energ DENC   =       -25.72636650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763743
  PAW double counting   =        17.68472433      -17.72463420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71820967
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165824 eV

  energy without entropy =       -6.63165824  energy(sigma->0) =       -6.63165824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1361: real time      0.1364
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4252: real time      0.4256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4150483E-05  (-0.4790195E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.17827E-04    rms(broyden)= 0.17826E-04
  rms(prec ) = 0.50418E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4476
  1.3880  1.5072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150393
  -Hartree energ DENC   =       -25.72650053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764080
  PAW double counting   =        17.68467537      -17.72458516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71808323
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166240 eV

  energy without entropy =       -6.63166240  energy(sigma->0) =       -6.63166240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1291: real time      0.1291
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      0.4268: real time      0.4269

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1254645E-05  (-0.6659349E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.90920E-05    rms(broyden)= 0.90919E-05
  rms(prec ) = 0.39783E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0964
  6.4176  1.2172  1.6543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150393
  -Hartree energ DENC   =       -25.72654561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764207
  PAW double counting   =        17.68464461      -17.72455440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71804068
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166365 eV

  energy without entropy =       -6.63166365  energy(sigma->0) =       -6.63166365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0583
    SETDIJ:  cpu time      0.0674: real time      0.0674
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1262
    MIXING:  cpu time      0.1241: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4187: real time      0.4191

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5031691E-05  (-0.1655801E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.20147E-05    rms(broyden)= 0.20145E-05
  rms(prec ) = 0.26578E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1091
  8.5188  1.5072  1.5072  0.9034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150393
  -Hartree energ DENC   =       -25.72677562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764757
  PAW double counting   =        17.68449443      -17.72440399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782143
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166868 eV

  energy without entropy =       -6.63166868  energy(sigma->0) =       -6.63166868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1730: real time      0.1731

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8862933E-08  (-0.2059508E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150393
  -Hartree energ DENC   =       -25.72677303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764703
  PAW double counting   =        17.68449381      -17.72440335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782351
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166869 eV

  energy without entropy =       -6.63166869  energy(sigma->0) =       -6.63166869


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3944     alpha+bet : -0.0552

 val. band max:       -9.8589117542   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1693944518   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6895173024
 Fermi energy:        -9.7836113275

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1694      0.00000
      3       0.0130      0.00000
      4       0.9120      0.00000
      5       0.9149      0.00000
      6       1.3433      0.00000
      7       1.3709      0.00000
      8       1.4043      0.00000
      9       1.8081      0.00000
     10       2.2616      0.00000
     11       2.2674      0.00000
     12       2.6745      0.00000
     13       2.6907      0.00000
     14       2.7262      0.00000
     15       2.8435      0.00000
     16       2.8679      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.002  -0.002
 -4.032  -6.861  -0.012   0.004  -0.003
 -0.006  -0.012  -0.331  -0.003   0.003
  0.002   0.004  -0.003  -0.341  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.260  -0.079   0.071
 -0.390   0.057  -0.038   0.012  -0.010
  0.260  -0.038   0.025  -0.008   0.007
 -0.079   0.012  -0.008   0.002  -0.002
  0.071  -0.010   0.007  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1525: real time      0.1525
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1138: real time      0.1139
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1268: real time      0.1285
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.64436    11.82119    -1.38532     3.95567    -4.40051    -1.20450
  Hartree     7.89376     9.90063     7.93236     0.57775    -0.64273    -0.17594
  E(xc)      -5.70975    -5.52799    -5.70625     0.05377    -0.05982    -0.01637
  Local     -15.24613   -26.28397   -15.45848    -3.22157     3.58386     0.98098
  n-local    -4.87137    -5.40528    -4.88164    -0.15797     0.17573     0.04805
  augment     0.24204     0.21235     0.24151    -0.00877     0.00976     0.00267
  Kinetic    19.16291    13.40029    19.05205    -1.70473     1.89645     0.51904
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16316    -1.87304    -0.19602    -0.50586     0.56275     0.15392
  in kB      -0.26141    -3.00095    -0.31406    -0.81047     0.90162     0.24661
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.261      -2.996      -0.242      -0.809       0.921       0.252

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.470E+01 0.172E+02 -.522E+01   -.504E+01 -.184E+02 0.560E+01   0.984E+00 0.360E+01 -.109E+01   -.404E-06 -.185E-05 0.173E-07
   -.470E+01 -.172E+02 0.522E+01   0.504E+01 0.184E+02 -.560E+01   -.984E+00 -.360E+01 0.109E+01   -.191E-05 -.747E-05 0.243E-05
 -----------------------------------------------------------------------------------------------
   0.294E-05 0.114E-04 -.266E-05   0.000E+00 0.000E+00 0.000E+00   0.139E-06 0.854E-06 -.107E-06   -.231E-05 -.932E-05 0.245E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89235      4.60669      5.11976         0.643495      2.351519     -0.715849
      5.10765      5.39331      4.88024        -0.643495     -2.351516      0.715848
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166869 eV

  energy  without entropy=       -6.63166869  energy(sigma->0) =       -6.63166869
 d Force = 0.1974658E-05[-0.348E-03, 0.352E-03]  d Energy = 0.6164638E-05-0.419E-05
 d Force = 0.8091238E-05[ 0.275E-02,-0.273E-02]  d Ewald  = 0.8092775E-05-0.154E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1598: real time      0.1601


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631669  see above
  kinetic energy EKIN   =         0.024291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.89 K)
  nose potential ES     =         0.000003
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.002
    WAVPRE:  cpu time      0.0780: real time      0.0780
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0101: real time      0.0101
     LOOP+:  cpu time      3.0845: real time      3.0917


--------------------------------------- Ionic step      102  -------------------------------------------




--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0774
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1247: real time      0.1247
    MIXING:  cpu time      0.1230: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4355: real time      0.4357

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2896106E-05  (-0.7570694E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.36439E-04    rms(broyden)= 0.36396E-04
  rms(prec ) = 0.94869E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149558
  -Hartree energ DENC   =       -25.72733972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767443
  PAW double counting   =        17.68427329      -17.72418222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71727357
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166579 eV

  energy without entropy =       -6.63166579  energy(sigma->0) =       -6.63166579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0585
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1750: real time      0.1751

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7458284E-06  (-0.1590554E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149558
  -Hartree energ DENC   =       -25.72728365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767228
  PAW double counting   =        17.68431334      -17.72422243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71732807
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166653 eV

  energy without entropy =       -6.63166653  energy(sigma->0) =       -6.63166653


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1651       2 -41.1652
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.4026     alpha+bet : -0.0552

 val. band max:       -9.8586640373   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1781163436   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6805476937
 Fermi energy:        -9.7834393698

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1781      0.00000
      3       0.0127      0.00000
      4       0.9054      0.00000
      5       0.9104      0.00000
      6       1.3263      0.00000
      7       1.3525      0.00000
      8       1.4033      0.00000
      9       1.7982      0.00000
     10       2.2608      0.00000
     11       2.2718      0.00000
     12       2.6731      0.00000
     13       2.6915      0.00000
     14       2.7219      0.00000
     15       2.8159      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  -0.006   0.002  -0.002
 -4.032  -6.861  -0.012   0.004  -0.003
 -0.006  -0.012  -0.331  -0.004   0.003
  0.002   0.004  -0.004  -0.341  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.258  -0.084   0.071
 -0.390   0.057  -0.038   0.012  -0.010
  0.258  -0.038   0.025  -0.008   0.007
 -0.084   0.012  -0.008   0.003  -0.002
  0.071  -0.010   0.007  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1507: real time      0.1510
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1236: real time      0.1237
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.65602    11.66261    -1.21510     3.91299    -4.64432    -1.27137
  Hartree     7.89196     9.87692     7.95769     0.57152    -0.67833    -0.18571
  E(xc)      -5.70994    -5.53016    -5.70399     0.05319    -0.06313    -0.01728
  Local     -15.23652   -26.15388   -15.59796    -3.18680     3.78240     1.03544
  n-local    -4.87089    -5.39897    -4.88837    -0.15627     0.18547     0.05073
  augment     0.24206     0.21271     0.24114    -0.00868     0.01030     0.00282
  Kinetic    19.16777    13.46807    18.97904    -1.68633     2.00150     0.54785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16182    -1.85296    -0.21782    -0.50038     0.59389     0.16247
  in kB      -0.25926    -2.96877    -0.34898    -0.80169     0.95152     0.26030
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.259      -2.963      -0.278      -0.800       0.972       0.266

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.467E+01 0.171E+02 -.554E+01   -.501E+01 -.183E+02 0.594E+01   0.979E+00 0.358E+01 -.116E+01   -.158E-04 -.472E-04 0.244E-04
   -.467E+01 -.171E+02 0.554E+01   0.501E+01 0.183E+02 -.594E+01   -.979E+00 -.358E+01 0.116E+01   -.328E-04 -.127E-03 0.304E-04
 -----------------------------------------------------------------------------------------------
   0.645E-04 0.235E-03 -.736E-04   0.000E+00 0.000E+00 0.000E+00   0.559E-05 0.210E-04 -.650E-05   -.486E-04 -.174E-03 0.548E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89293      4.60883      5.12708         0.640056      2.338656     -0.759699
      5.10707      5.39117      4.87292        -0.640035     -2.338575      0.759674
 -----------------------------------------------------------------------------------
    total drift:                                0.000021      0.000081     -0.000025


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166653 eV

  energy  without entropy=       -6.63166653  energy(sigma->0) =       -6.63166653
 d Force = 0.1597548E-05[-0.349E-03, 0.353E-03]  d Energy =-0.2159141E-05 0.376E-05
 d Force = 0.8353311E-05[ 0.275E-02,-0.274E-02]  d Ewald  = 0.8354910E-05-0.160E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1607: real time      0.1608


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631667  see above
  kinetic energy EKIN   =         0.024355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.63 K)
  nose potential ES     =        -0.000063
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0798: real time      0.0798
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3827: real time      1.3847


--------------------------------------- Ionic step      103  -------------------------------------------




--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0783
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1290: real time      0.1310
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4469: real time      0.4490

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6554927E-06  (-0.5321748E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.84990E-04    rms(broyden)= 0.84964E-04
  rms(prec ) = 0.14533E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148700
  -Hartree energ DENC   =       -25.72738649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767633
  PAW double counting   =        17.68429328      -17.72420195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71721972
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166513 eV

  energy without entropy =       -6.63166513  energy(sigma->0) =       -6.63166513


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1664: real time      0.1665

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9904596E-06  (-0.4283759E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148700
  -Hartree energ DENC   =       -25.72731821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767305
  PAW double counting   =        17.68432290      -17.72423169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71728560
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166612 eV

  energy without entropy =       -6.63166612  energy(sigma->0) =       -6.63166612


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1649
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.4044     alpha+bet : -0.0552

 val. band max:       -9.8586427983   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1799207827   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6787220156
 Fermi energy:        -9.7834336341

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8586      2.00000
      2      -0.1799      0.00000
      3       0.0126      0.00000
      4       0.9050      0.00000
      5       0.9096      0.00000
      6       1.3238      0.00000
      7       1.3505      0.00000
      8       1.4022      0.00000
      9       1.7945      0.00000
     10       2.2579      0.00000
     11       2.2710      0.00000
     12       2.6708      0.00000
     13       2.6910      0.00000
     14       2.7211      0.00000
     15       2.8129      0.00000
     16       2.8528      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.002  -0.002
 -4.032  -6.861  -0.012   0.004  -0.003
 -0.006  -0.012  -0.332  -0.004   0.003
  0.002   0.004  -0.004  -0.341  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.257  -0.089   0.070
 -0.390   0.057  -0.038   0.013  -0.010
  0.257  -0.038   0.025  -0.009   0.007
 -0.089   0.013  -0.009   0.003  -0.002
  0.070  -0.010   0.007  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1522: real time      0.1523
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1240: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.66832    11.49534    -1.03553     3.86795    -4.88244    -1.33670
  Hartree     7.89012     9.85198     7.98444     0.56494    -0.71310    -0.19525
  E(xc)      -5.71010    -5.53242    -5.70157     0.05258    -0.06637    -0.01817
  Local     -15.22643   -26.01676   -15.74515    -3.15012     3.97632     1.08864
  n-local    -4.87040    -5.39233    -4.89549    -0.15446     0.19497     0.05334
  augment     0.24209     0.21309     0.24073    -0.00858     0.01083     0.00296
  Kinetic    19.17302    13.53964    18.90218    -1.66692     2.10411     0.57600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16027    -1.83171    -0.24065    -0.49462     0.62433     0.17082
  in kB      -0.25679    -2.93472    -0.38556    -0.79246     1.00028     0.27369
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.256      -2.928      -0.315      -0.791       1.022       0.280

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.464E+01 0.170E+02 -.586E+01   -.498E+01 -.182E+02 0.629E+01   0.973E+00 0.356E+01 -.123E+01   0.597E-04 0.231E-03 -.606E-04
   -.464E+01 -.170E+02 0.586E+01   0.498E+01 0.182E+02 -.629E+01   -.973E+00 -.356E+01 0.123E+01   0.434E-04 0.150E-03 -.629E-04
 -----------------------------------------------------------------------------------------------
   -.139E-03 -.508E-03 0.181E-03   0.000E+00 0.000E+00 0.000E+00   -.105E-04 -.379E-04 0.173E-04   0.103E-03 0.381E-03 -.123E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89354      4.61111      5.13438         0.636362      2.324907     -0.803332
      5.10646      5.38889      4.86562        -0.636409     -2.325071      0.803407
 -----------------------------------------------------------------------------------
    total drift:                               -0.000047     -0.000165      0.000075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166612 eV

  energy  without entropy=       -6.63166612  energy(sigma->0) =       -6.63166612
 d Force = 0.9624996E-06[-0.351E-03, 0.353E-03]  d Energy =-0.4108615E-06 0.137E-05
 d Force = 0.8573928E-05[ 0.276E-02,-0.274E-02]  d Ewald  = 0.8575577E-05-0.165E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1597: real time      0.1597


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631666  see above
  kinetic energy EKIN   =         0.024441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.63 K)
  nose potential ES     =        -0.000154
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607366 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0773: real time      0.0775
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3840: real time      1.3879


--------------------------------------- Ionic step      104  -------------------------------------------




--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0768
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1347: real time      0.1348
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4476: real time      0.4477

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2698854E-05  (-0.5518238E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.11841E-03    rms(broyden)= 0.11838E-03
  rms(prec ) = 0.16763E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147825
  -Hartree energ DENC   =       -25.72720508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767122
  PAW double counting   =        17.68417296      -17.72408218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71738942
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166783 eV

  energy without entropy =       -6.63166783  energy(sigma->0) =       -6.63166783


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0440: real time      0.0440
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1665: real time      0.1666

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6580388E-06  (-0.6745768E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147825
  -Hartree energ DENC   =       -25.72713968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766606
  PAW double counting   =        17.68418849      -17.72409766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71745037
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166849 eV

  energy without entropy =       -6.63166849  energy(sigma->0) =       -6.63166849


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1649       2 -41.1655
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4022     alpha+bet : -0.0552

 val. band max:       -9.8587251868   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1772373837   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6814878031
 Fermi energy:        -9.7834925477

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1772      0.00000
      3       0.0128      0.00000
      4       0.9081      0.00000
      5       0.9115      0.00000
      6       1.3276      0.00000
      7       1.3550      0.00000
      8       1.4030      0.00000
      9       1.7951      0.00000
     10       2.2582      0.00000
     11       2.2712      0.00000
     12       2.6714      0.00000
     13       2.6923      0.00000
     14       2.7242      0.00000
     15       2.8155      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  -0.006   0.002  -0.002
 -4.032  -6.860  -0.011   0.004  -0.003
 -0.006  -0.011  -0.332  -0.004   0.003
  0.002   0.004  -0.004  -0.341  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.255  -0.094   0.070
 -0.390   0.057  -0.037   0.014  -0.010
  0.255  -0.037   0.025  -0.009   0.007
 -0.094   0.014  -0.009   0.003  -0.002
  0.070  -0.010   0.007  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1457: real time      0.1460
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1115: real time      0.1132
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1213: real time      0.1213
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.68127    11.31946    -0.84672     3.82058    -5.11466    -1.40043
  Hartree     7.88822     9.82580     8.01260     0.55802    -0.74702    -0.20456
  E(xc)      -5.71027    -5.53479    -5.69901     0.05193    -0.06952    -0.01903
  Local     -15.21584   -25.87262   -15.89993    -3.11154     4.16545     1.14055
  n-local    -4.86989    -5.38536    -4.90298    -0.15257     0.20424     0.05588
  augment     0.24212     0.21349     0.24029    -0.00848     0.01134     0.00311
  Kinetic    19.17860    13.61493    18.82143    -1.64650     2.20419     0.60346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15859    -1.80934    -0.26458    -0.48857     0.65402     0.17898
  in kB      -0.25409    -2.89888    -0.42391    -0.78277     1.04785     0.28675
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.254      -2.891      -0.354      -0.781       1.071       0.293

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.461E+01 0.169E+02 -.618E+01   -.495E+01 -.181E+02 0.663E+01   0.967E+00 0.353E+01 -.130E+01   -.664E-04 -.231E-03 0.888E-04
   -.461E+01 -.169E+02 0.618E+01   0.495E+01 0.181E+02 -.663E+01   -.967E+00 -.353E+01 0.130E+01   -.805E-04 -.298E-03 0.890E-04
 -----------------------------------------------------------------------------------------------
   0.199E-03 0.723E-03 -.265E-03   0.000E+00 0.000E+00 0.000E+00   0.144E-04 0.519E-04 -.215E-04   -.147E-03 -.529E-03 0.178E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89419      4.61352      5.14165         0.632553      2.310726     -0.846897
      5.10581      5.38648      4.85835        -0.632487     -2.310480      0.846788
 -----------------------------------------------------------------------------------
    total drift:                                0.000066      0.000246     -0.000109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166849 eV

  energy  without entropy=       -6.63166849  energy(sigma->0) =       -6.63166849
 d Force = 0.6063747E-06[-0.353E-03, 0.354E-03]  d Energy = 0.2366433E-05-0.176E-05
 d Force = 0.8751629E-05[ 0.277E-02,-0.275E-02]  d Ewald  = 0.8753329E-05-0.170E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1581: real time      0.1581


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631668  see above
  kinetic energy EKIN   =         0.024550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.89 K)
  nose potential ES     =        -0.000268
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0757: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3709: real time      1.3745


--------------------------------------- Ionic step      105  -------------------------------------------




--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0431: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1362: real time      0.1362
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4418: real time      0.4422

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4161153E-05  (-0.5228027E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.10693E-03    rms(broyden)= 0.10687E-03
  rms(prec ) = 0.13870E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146936
  -Hartree energ DENC   =       -25.72662402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763991
  PAW double counting   =        17.68404471      -17.72395428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793410
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167199 eV

  energy without entropy =       -6.63167199  energy(sigma->0) =       -6.63167199


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0581
    SETDIJ:  cpu time      0.0660: real time      0.0662
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1745: real time      0.1748

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1741297E-06  (-0.6322757E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146936
  -Hartree energ DENC   =       -25.72662436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763832
  PAW double counting   =        17.68404585      -17.72395532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793245
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167216 eV

  energy without entropy =       -6.63167216  energy(sigma->0) =       -6.63167216


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1657       2 -41.1652
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4201     alpha+bet : -0.0552

 val. band max:       -9.8589662241   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1887520186   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6702142055
 Fermi energy:        -9.7838146050

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1888      0.00000
      3       0.0120      0.00000
      4       0.9065      0.00000
      5       0.9104      0.00000
      6       1.3250      0.00000
      7       1.3539      0.00000
      8       1.3587      0.00000
      9       1.7680      0.00000
     10       2.2227      0.00000
     11       2.2268      0.00000
     12       2.6569      0.00000
     13       2.6788      0.00000
     14       2.7143      0.00000
     15       2.8153      0.00000
     16       2.8427      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.002  -0.002
 -4.032  -6.861  -0.011   0.004  -0.003
 -0.006  -0.011  -0.332  -0.004   0.003
  0.002   0.004  -0.004  -0.341  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.253  -0.098   0.069
 -0.390   0.057  -0.037   0.014  -0.010
  0.253  -0.037   0.024  -0.009   0.007
 -0.098   0.014  -0.009   0.004  -0.003
  0.069  -0.010   0.007  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1521: real time      0.1521
    FORLOC:  cpu time      0.0096: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1139: real time      0.1139
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1214: real time      0.1216
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.69485    11.13508    -0.64877     3.77090    -5.34073    -1.46250
  Hartree     7.88625     9.79840     8.04215     0.55077    -0.78005    -0.21363
  E(xc)      -5.71042    -5.53724    -5.69630     0.05126    -0.07260    -0.01988
  Local     -15.20476   -25.72159   -16.06225    -3.07110     4.34959     1.19111
  n-local    -4.86938    -5.37808    -4.91086    -0.15059     0.21327     0.05836
  augment     0.24215     0.21392     0.23983    -0.00838     0.01184     0.00324
  Kinetic    19.18455    13.69394    18.73688    -1.62510     2.30164     0.63022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15671    -1.78583    -0.28956    -0.48223     0.68296     0.18693
  in kB      -0.25108    -2.86121    -0.46392    -0.77263     1.09423     0.29950
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.250      -2.853      -0.394      -0.770       1.119       0.306

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.458E+01 0.167E+02 -.649E+01   -.492E+01 -.180E+02 0.696E+01   0.961E+00 0.351E+01 -.136E+01   0.620E-04 0.227E-03 -.880E-04
   -.459E+01 -.167E+02 0.649E+01   0.492E+01 0.180E+02 -.696E+01   -.961E+00 -.351E+01 0.136E+01   0.677E-04 0.248E-03 -.975E-04
 -----------------------------------------------------------------------------------------------
   -.180E-03 -.658E-03 0.266E-03   0.000E+00 0.000E+00 0.000E+00   -.131E-04 -.471E-04 0.218E-04   0.130E-03 0.476E-03 -.186E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89487      4.61607      5.14889         0.628418      2.295343     -0.890067
      5.10513      5.38393      4.85111        -0.628481     -2.295573      0.890170
 -----------------------------------------------------------------------------------
    total drift:                               -0.000064     -0.000230      0.000103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167216 eV

  energy  without entropy=       -6.63167216  energy(sigma->0) =       -6.63167216
 d Force = 0.8650893E-06[-0.354E-03, 0.356E-03]  d Energy = 0.3677244E-05-0.281E-05
 d Force = 0.8885005E-05[ 0.279E-02,-0.277E-02]  d Ewald  = 0.8886747E-05-0.174E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1588


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631672  see above
  kinetic energy EKIN   =         0.024680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.39 K)
  nose potential ES     =        -0.000403
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0746: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3811: real time      1.3834


--------------------------------------- Ionic step      106  -------------------------------------------




--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0793
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0432: real time      0.0449
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1333: real time      0.1333
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4429: real time      0.4448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1530593E-04  (-0.5465271E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.84256E-04    rms(broyden)= 0.84171E-04
  rms(prec ) = 0.14431E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146039
  -Hartree energ DENC   =       -25.72605044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763033
  PAW double counting   =        17.68390188      -17.72381214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71847313
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165668 eV

  energy without entropy =       -6.63165668  energy(sigma->0) =       -6.63165668


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1308: real time      0.1308
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4332: real time      0.4336

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2723213E-05  (-0.6376975E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.47302E-04    rms(broyden)= 0.47296E-04
  rms(prec ) = 0.10317E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0630
  2.0630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146039
  -Hartree energ DENC   =       -25.72612914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763114
  PAW double counting   =        17.68387277      -17.72378286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71839813
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165941 eV

  energy without entropy =       -6.63165941  energy(sigma->0) =       -6.63165941


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0670: real time      0.0671
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1323: real time      0.1324
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4224: real time      0.4226

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5226927E-05  (-0.6805958E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.20712E-04    rms(broyden)= 0.20710E-04
  rms(prec ) = 0.67475E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4440
  1.4440  1.4440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146039
  -Hartree energ DENC   =       -25.72631682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763717
  PAW double counting   =        17.68378731      -17.72369736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71822176
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166463 eV

  energy without entropy =       -6.63166463  energy(sigma->0) =       -6.63166463


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0504: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1269: real time      0.1269
    MIXING:  cpu time      0.1258: real time      0.1258
    --------------------------------------------
      LOOP:  cpu time      0.4256: real time      0.4260

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3154532E-05  (-0.2229360E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.13875E-04    rms(broyden)= 0.13875E-04
  rms(prec ) = 0.50390E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1679
  6.6981  1.2230  1.5825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146039
  -Hartree energ DENC   =       -25.72643343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764032
  PAW double counting   =        17.68371203      -17.72362204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71811149
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166779 eV

  energy without entropy =       -6.63166779  energy(sigma->0) =       -6.63166779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1325: real time      0.1326
    MIXING:  cpu time      0.1223: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4208: real time      0.4226

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6963345E-05  (-0.2173754E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.30224E-05    rms(broyden)= 0.30221E-05
  rms(prec ) = 0.38305E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1804
  8.7477  1.5259  1.5259  0.9218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146039
  -Hartree energ DENC   =       -25.72678284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765041
  PAW double counting   =        17.68348659      -17.72339630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777943
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167475 eV

  energy without entropy =       -6.63167475  energy(sigma->0) =       -6.63167475


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1723: real time      0.1724

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1004000E-07  (-0.4431300E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146039
  -Hartree energ DENC   =       -25.72677316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764875
  PAW double counting   =        17.68348632      -17.72339596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778753
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167476 eV

  energy without entropy =       -6.63167476  energy(sigma->0) =       -6.63167476


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3943     alpha+bet : -0.0552

 val. band max:       -9.8588937641   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1692873922   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6896063720
 Fermi energy:        -9.7836050576

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1693      0.00000
      3       0.0125      0.00000
      4       0.9128      0.00000
      5       0.9163      0.00000
      6       1.3466      0.00000
      7       1.3678      0.00000
      8       1.4042      0.00000
      9       1.8069      0.00000
     10       2.2610      0.00000
     11       2.2680      0.00000
     12       2.6714      0.00000
     13       2.6927      0.00000
     14       2.7276      0.00000
     15       2.8451      0.00000
     16       2.8660      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.006   0.002  -0.002
 -4.032  -6.861  -0.011   0.005  -0.003
 -0.006  -0.011  -0.332  -0.004   0.003
  0.002   0.005  -0.004  -0.341  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.252  -0.103   0.069
 -0.390   0.057  -0.037   0.015  -0.010
  0.252  -0.037   0.024  -0.010   0.007
 -0.103   0.015  -0.010   0.004  -0.003
  0.069  -0.010   0.007  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1531: real time      0.1534
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1215: real time      0.1216
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.70906    10.94231    -0.44179     3.71894    -5.56038    -1.52283
  Hartree     7.88411     9.76964     8.07298     0.54318    -0.81213    -0.22244
  E(xc)      -5.71062    -5.53986    -5.69352     0.05055    -0.07559    -0.02070
  Local     -15.19310   -25.56353   -16.23189    -3.02878     4.52847     1.24024
  n-local    -4.86881    -5.37042    -4.91905    -0.14851     0.22204     0.06078
  augment     0.24218     0.21435     0.23938    -0.00826     0.01234     0.00338
  Kinetic    19.19059    13.77640    18.64825    -1.60270     2.39630     0.65622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15496    -1.76136    -0.31589    -0.47558     0.71105     0.19465
  in kB      -0.24828    -2.82201    -0.50612    -0.76196     1.13923     0.31186
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.248      -2.812      -0.437      -0.759       1.165       0.319

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.455E+01 0.166E+02 -.681E+01   -.488E+01 -.178E+02 0.730E+01   0.954E+00 0.349E+01 -.143E+01   0.440E-05 0.156E-04 -.757E-05
   -.455E+01 -.166E+02 0.681E+01   0.488E+01 0.178E+02 -.730E+01   -.954E+00 -.349E+01 0.143E+01   0.153E-05 0.525E-05 -.288E-05
 -----------------------------------------------------------------------------------------------
   -.765E-05 -.271E-04 0.123E-04   0.000E+00 0.000E+00 0.000E+00   -.687E-06 -.194E-05 0.139E-05   0.593E-05 0.209E-04 -.105E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89559      4.61875      5.15611         0.624146      2.279404     -0.933165
      5.10441      5.38125      4.84389        -0.624149     -2.279412      0.933168
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167476 eV

  energy  without entropy=       -6.63167476  energy(sigma->0) =       -6.63167476
 d Force = 0.1549755E-05[-0.355E-03, 0.358E-03]  d Energy = 0.2597996E-05-0.105E-05
 d Force = 0.8972574E-05[ 0.280E-02,-0.278E-02]  d Ewald  = 0.8974355E-05-0.178E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1610: real time      0.1610


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631675  see above
  kinetic energy EKIN   =         0.024829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.13 K)
  nose potential ES     =        -0.000557
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0803: real time      0.0803
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      3.0906: real time      3.0969


--------------------------------------- Ionic step      107  -------------------------------------------




--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0429: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1329: real time      0.1330
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4414: real time      0.4417

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2518233E-06  (-0.9255222E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.49512E-04    rms(broyden)= 0.49450E-04
  rms(prec ) = 0.91707E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145136
  -Hartree energ DENC   =       -25.72733413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767709
  PAW double counting   =        17.68254394      -17.72245309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71724660
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167500 eV

  energy without entropy =       -6.63167500  energy(sigma->0) =       -6.63167500


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0585
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0582: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1822: real time      0.1823

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3619000E-06  (-0.6496126E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145136
  -Hartree energ DENC   =       -25.72726439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767293
  PAW double counting   =        17.68258124      -17.72249047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71731246
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167537 eV

  energy without entropy =       -6.63167537  energy(sigma->0) =       -6.63167537


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1650
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.3979     alpha+bet : -0.0552

 val. band max:       -9.8586562322   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1740680044   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6845882278
 Fermi energy:        -9.7834109451

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1741      0.00000
      3       0.0118      0.00000
      4       0.9093      0.00000
      5       0.9128      0.00000
      6       1.3346      0.00000
      7       1.3559      0.00000
      8       1.4046      0.00000
      9       1.8065      0.00000
     10       2.2667      0.00000
     11       2.2715      0.00000
     12       2.6732      0.00000
     13       2.6951      0.00000
     14       2.7269      0.00000
     15       2.8296      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  -0.006   0.002  -0.002
 -4.032  -6.861  -0.011   0.005  -0.003
 -0.006  -0.011  -0.332  -0.004   0.003
  0.002   0.005  -0.004  -0.341  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.250  -0.108   0.068
 -0.390   0.057  -0.037   0.016  -0.010
  0.250  -0.037   0.024  -0.010   0.006
 -0.108   0.016  -0.010   0.004  -0.003
  0.068  -0.010   0.006  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1517: real time      0.1517
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1237: real time      0.1257
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.72389    10.74124    -0.22590     3.66473    -5.77334    -1.58135
  Hartree     7.88185     9.73960     8.10511     0.53526    -0.84323    -0.23099
  E(xc)      -5.71085    -5.54260    -5.69064     0.04982    -0.07848    -0.02149
  Local     -15.18088   -25.39862   -16.40880    -2.98461     4.70188     1.28790
  n-local    -4.86820    -5.36242    -4.92759    -0.14634     0.23054     0.06312
  augment     0.24221     0.21480     0.23890    -0.00814     0.01281     0.00351
  Kinetic    19.19680    13.86235    18.55572    -1.57933     2.48806     0.68143
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15322    -1.73590    -0.34346    -0.46862     0.73825     0.20213
  in kB      -0.24549    -2.78122    -0.55028    -0.75081     1.18281     0.32384
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.245      -2.771      -0.482      -0.748       1.210       0.331

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.452E+01 0.165E+02 -.712E+01   -.485E+01 -.177E+02 0.764E+01   0.948E+00 0.346E+01 -.149E+01   0.375E-04 0.142E-03 -.549E-04
   -.452E+01 -.165E+02 0.712E+01   0.485E+01 0.177E+02 -.764E+01   -.948E+00 -.346E+01 0.149E+01   0.202E-04 0.684E-04 -.391E-04
 -----------------------------------------------------------------------------------------------
   -.793E-04 -.289E-03 0.125E-03   0.000E+00 0.000E+00 0.000E+00   -.627E-05 -.229E-04 0.110E-04   0.577E-04 0.211E-03 -.940E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89635      4.62156      5.16329         0.619606      2.262453     -0.976030
      5.10365      5.37844      4.83671        -0.619634     -2.262554      0.976072
 -----------------------------------------------------------------------------------
    total drift:                               -0.000028     -0.000101      0.000042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167537 eV

  energy  without entropy=       -6.63167537  energy(sigma->0) =       -6.63167537
 d Force = 0.2153593E-05[-0.357E-03, 0.361E-03]  d Energy = 0.6036833E-06 0.155E-05
 d Force = 0.9012652E-05[ 0.282E-02,-0.280E-02]  d Ewald  = 0.9024290E-05-0.116E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631675  see above
  kinetic energy EKIN   =         0.024996
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.07 K)
  nose potential ES     =        -0.000729
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0797: real time      0.0797
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.3930: real time      1.3967


--------------------------------------- Ionic step      108  -------------------------------------------




--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1285: real time      0.1285
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4452: real time      0.4454

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1327099E-05  (-0.8529745E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.55274E-04    rms(broyden)= 0.55232E-04
  rms(prec ) = 0.13783E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144236
  -Hartree energ DENC   =       -25.72765632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768707
  PAW double counting   =        17.68170455      -17.72161297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71692479
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167368 eV

  energy without entropy =       -6.63167368  energy(sigma->0) =       -6.63167368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0431: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1293: real time      0.1294
    MIXING:  cpu time      0.1205: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.4154: real time      0.4159

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1001036E-05  (-0.4294492E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.36601E-04    rms(broyden)= 0.36598E-04
  rms(prec ) = 0.11449E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2420
  2.2420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144236
  -Hartree energ DENC   =       -25.72758426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768688
  PAW double counting   =        17.68180028      -17.72170901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71699735
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167468 eV

  energy without entropy =       -6.63167468  energy(sigma->0) =       -6.63167468


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0585
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1356: real time      0.1357
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4345: real time      0.4347

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2616003E-05  (-0.8137544E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.27739E-04    rms(broyden)= 0.27738E-04
  rms(prec ) = 0.72789E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5039
  1.2409  1.7669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144236
  -Hartree energ DENC   =       -25.72725964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767147
  PAW double counting   =        17.68194769      -17.72185681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71730879
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167729 eV

  energy without entropy =       -6.63167729  energy(sigma->0) =       -6.63167729


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1726: real time      0.1726

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9892982E-06  (-0.2244807E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144236
  -Hartree energ DENC   =       -25.72707143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765963
  PAW double counting   =        17.68203095      -17.72194003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71748618
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167828 eV

  energy without entropy =       -6.63167828  energy(sigma->0) =       -6.63167828


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1652
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3963     alpha+bet : -0.0552

 val. band max:       -9.8587430915   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721164962   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6866265953
 Fermi energy:        -9.7834795519

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1721      0.00000
      3       0.0121      0.00000
      4       0.9111      0.00000
      5       0.9146      0.00000
      6       1.3373      0.00000
      7       1.3596      0.00000
      8       1.4053      0.00000
      9       1.8065      0.00000
     10       2.2666      0.00000
     11       2.2717      0.00000
     12       2.6734      0.00000
     13       2.6961      0.00000
     14       2.7290      0.00000
     15       2.8305      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  -0.006   0.003  -0.002
 -4.032  -6.861  -0.011   0.005  -0.003
 -0.006  -0.011  -0.332  -0.005   0.003
  0.003   0.005  -0.005  -0.340  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.248  -0.113   0.068
 -0.390   0.057  -0.036   0.017  -0.010
  0.248  -0.036   0.023  -0.011   0.006
 -0.113   0.017  -0.011   0.005  -0.003
  0.068  -0.010   0.006  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1485: real time      0.1505
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1136: real time      0.1137
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1250: real time      0.1250
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.73933    10.53202    -0.00125     3.60830    -5.97932    -1.63798
  Hartree     7.87957     9.70844     8.13861     0.52702    -0.87332    -0.23926
  E(xc)      -5.71105    -5.54541    -5.68759     0.04905    -0.08128    -0.02226
  Local     -15.16825   -25.22715   -16.59297    -2.93866     4.86965     1.33402
  n-local    -4.86760    -5.35413    -4.93650    -0.14409     0.23876     0.06538
  augment     0.24224     0.21526     0.23843    -0.00801     0.01327     0.00364
  Kinetic    19.20345    13.95192    18.45962    -1.55500     2.57684     0.70584
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15122    -1.70929    -0.37191    -0.46140     0.76460     0.20938
  in kB      -0.24228    -2.73859    -0.59587    -0.73924     1.22502     0.33546
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.241      -2.727      -0.528      -0.736       1.253       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
 -----------------------------------------------------------------------------------------------
   0.449E+01 0.164E+02 -.743E+01   -.481E+01 -.176E+02 0.797E+01   0.940E+00 0.343E+01 -.156E+01   0.235E-05 0.135E-04 0.345E-05
   -.449E+01 -.164E+02 0.743E+01   0.481E+01 0.176E+02 -.797E+01   -.940E+00 -.343E+01 0.156E+01   -.541E-05 -.229E-04 0.528E-05
 -----------------------------------------------------------------------------------------------
   -.252E-05 -.105E-04 -.532E-05   0.000E+00 0.000E+00 0.000E+00   0.290E-06 0.766E-06 -.282E-05   -.306E-05 -.940E-05 0.874E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89714      4.62451      5.17044         0.614890      2.244844     -1.018801
      5.10286      5.37549      4.82956        -0.614895     -2.244863      1.018801
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000019      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167828 eV

  energy  without entropy=       -6.63167828  energy(sigma->0) =       -6.63167828
 d Force = 0.2448564E-05[-0.359E-03, 0.364E-03]  d Energy = 0.2917338E-05-0.469E-06
 d Force = 0.9003645E-05[ 0.284E-02,-0.282E-02]  d Ewald  = 0.9005481E-05-0.184E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631678  see above
  kinetic energy EKIN   =         0.025179
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.18 K)
  nose potential ES     =        -0.000914
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0775: real time      0.0775
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.2348: real time      2.2393


--------------------------------------- Ionic step      109  -------------------------------------------




--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0435: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1245: real time      0.1245
    MIXING:  cpu time      0.1213: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4335: real time      0.4339

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2232910E-04  (-0.5373540E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.45103E-04    rms(broyden)= 0.45076E-04
  rms(prec ) = 0.13778E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143341
  -Hartree energ DENC   =       -25.72565303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761703
  PAW double counting   =        17.68215430      -17.72206456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71882855
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165496 eV

  energy without entropy =       -6.63165496  energy(sigma->0) =       -6.63165496


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1289: real time      0.1290
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4331: real time      0.4332

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4096278E-05  (-0.6910035E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.33376E-04    rms(broyden)= 0.33374E-04
  rms(prec ) = 0.11878E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1794
  2.1794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143341
  -Hartree energ DENC   =       -25.72577038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761798
  PAW double counting   =        17.68207643      -17.72198655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71871638
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165906 eV

  energy without entropy =       -6.63165906  energy(sigma->0) =       -6.63165906


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1290: real time      0.1293
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4197: real time      0.4200

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1428594E-04  (-0.2290453E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.29823E-04    rms(broyden)= 0.29822E-04
  rms(prec ) = 0.65921E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5575
  0.9099  2.2050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143341
  -Hartree energ DENC   =       -25.72640153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764858
  PAW double counting   =        17.68195164      -17.72186228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71812960
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167335 eV

  energy without entropy =       -6.63167335  energy(sigma->0) =       -6.63167335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0586
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0506: real time      0.0525
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1347: real time      0.1347
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4343: real time      0.4362

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3234456E-05  (-0.2056556E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.22781E-04    rms(broyden)= 0.22781E-04
  rms(prec ) = 0.47460E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0529
  5.9798  1.0944  2.0844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143341
  -Hartree energ DENC   =       -25.72652110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764974
  PAW double counting   =        17.68183071      -17.72174113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71801464
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167658 eV

  energy without entropy =       -6.63167658  energy(sigma->0) =       -6.63167658


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0675: real time      0.0675
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1333: real time      0.1336
    MIXING:  cpu time      0.1256: real time      0.1256
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5240098E-05  (-0.1393511E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.43960E-05    rms(broyden)= 0.43949E-05
  rms(prec ) = 0.63062E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2947
  8.5537  1.0400  1.7925  1.7925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143341
  -Hartree energ DENC   =       -25.72676264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764899
  PAW double counting   =        17.68154217      -17.72145182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777835
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168182 eV

  energy without entropy =       -6.63168182  energy(sigma->0) =       -6.63168182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0577
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0584: real time      0.0584
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1823: real time      0.1824

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3169208E-07  (-0.1028369E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143341
  -Hartree energ DENC   =       -25.72677747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765054
  PAW double counting   =        17.68157134      -17.72148109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776501
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168185 eV

  energy without entropy =       -6.63168185  energy(sigma->0) =       -6.63168185


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3963     alpha+bet : -0.0552

 val. band max:       -9.8588825034   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1708450271   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6880374763
 Fermi energy:        -9.7836188410

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1708      0.00000
      3       0.0123      0.00000
      4       0.9121      0.00000
      5       0.9162      0.00000
      6       1.3456      0.00000
      7       1.3656      0.00000
      8       1.4010      0.00000
      9       1.8072      0.00000
     10       2.2537      0.00000
     11       2.2662      0.00000
     12       2.6708      0.00000
     13       2.6924      0.00000
     14       2.7259      0.00000
     15       2.8429      0.00000
     16       2.8617      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.003  -0.002
 -4.032  -6.861  -0.011   0.005  -0.003
 -0.005  -0.011  -0.332  -0.005   0.003
  0.003   0.005  -0.005  -0.340  -0.001
 -0.002  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.246  -0.117   0.067
 -0.390   0.057  -0.036   0.017  -0.010
  0.246  -0.036   0.023  -0.011   0.006
 -0.117   0.017  -0.011   0.005  -0.003
  0.067  -0.010   0.006  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1461: real time      0.1462
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1280: real time      0.1281
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.75538    10.31479     0.23202     3.54968    -6.17802    -1.69263
  Hartree     7.87721     9.67612     8.17340     0.51846    -0.90234    -0.24724
  E(xc)      -5.71125    -5.54833    -5.68443     0.04825    -0.08398    -0.02301
  Local     -15.15513   -25.04915   -16.78421    -2.89093     5.03148     1.37854
  n-local    -4.86698    -5.34553    -4.94576    -0.14174     0.24670     0.06757
  augment     0.24227     0.21574     0.23793    -0.00788     0.01371     0.00376
  Kinetic    19.21040    14.04494    18.35990    -1.52975     2.66248     0.72939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14910    -1.68166    -0.40140    -0.45391     0.79002     0.21638
  in kB      -0.23888    -2.69433    -0.64311    -0.72724     1.26576     0.34668
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.238      -2.682      -0.576      -0.724       1.295       0.355

 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
 -----------------------------------------------------------------------------------------------
   0.445E+01 0.162E+02 -.774E+01   -.477E+01 -.174E+02 0.831E+01   0.933E+00 0.340E+01 -.162E+01   0.868E-07 0.146E-07 -.462E-06
   -.445E+01 -.162E+02 0.774E+01   0.477E+01 0.174E+02 -.831E+01   -.933E+00 -.340E+01 0.162E+01   -.337E-05 -.128E-04 0.595E-05
 -----------------------------------------------------------------------------------------------
   0.420E-05 0.155E-04 -.520E-05   0.000E+00 0.000E+00 0.000E+00   0.236E-06 0.803E-06 0.105E-06   -.328E-05 -.127E-04 0.548E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89798      4.62759      5.17757         0.609941      2.226417     -1.061418
      5.10202      5.37241      4.82243        -0.609940     -2.226413      1.061419
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168185 eV

  energy  without entropy=       -6.63168185  energy(sigma->0) =       -6.63168185
 d Force = 0.2408651E-05[-0.362E-03, 0.367E-03]  d Energy = 0.3570063E-05-0.116E-05
 d Force = 0.8944072E-05[ 0.286E-02,-0.284E-02]  d Ewald  = 0.8945926E-05-0.185E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1595: real time      0.1598


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631682  see above
  kinetic energy EKIN   =         0.025373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.44 K)
  nose potential ES     =        -0.001110
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0772: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      3.0942: real time      3.0995


--------------------------------------- Ionic step      110  -------------------------------------------




--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0776
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1255: real time      0.1272
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4437: real time      0.4455

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1467150E-05  (-0.9623950E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.21199E-04    rms(broyden)= 0.21129E-04
  rms(prec ) = 0.48950E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142458
  -Hartree energ DENC   =       -25.72720960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767759
  PAW double counting   =        17.68078177      -17.72069174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71735231
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168329 eV

  energy without entropy =       -6.63168329  energy(sigma->0) =       -6.63168329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1499854E-06  (-0.6814247E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142458
  -Hartree energ DENC   =       -25.72711746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766836
  PAW double counting   =        17.68076558      -17.72067526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71743566
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168344 eV

  energy without entropy =       -6.63168344  energy(sigma->0) =       -6.63168344


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1652
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.3945     alpha+bet : -0.0552

 val. band max:       -9.8587178285   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1706715047   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6880463238
 Fermi energy:        -9.7834466154

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1707      0.00000
      3       0.0120      0.00000
      4       0.9116      0.00000
      5       0.9157      0.00000
      6       1.3405      0.00000
      7       1.3606      0.00000
      8       1.4057      0.00000
      9       1.8110      0.00000
     10       2.2681      0.00000
     11       2.2716      0.00000
     12       2.6747      0.00000
     13       2.6973      0.00000
     14       2.7296      0.00000
     15       2.8373      0.00000
     16       2.8632      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.003  -0.001
 -4.032  -6.861  -0.011   0.005  -0.003
 -0.005  -0.011  -0.333  -0.005   0.003
  0.003   0.005  -0.005  -0.340  -0.001
 -0.001  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.244  -0.122   0.067
 -0.390   0.057  -0.036   0.018  -0.010
  0.244  -0.036   0.022  -0.011   0.006
 -0.122   0.018  -0.011   0.006  -0.003
  0.067  -0.010   0.006  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1495: real time      0.1498
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1121: real time      0.1122
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1251: real time      0.1251
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.77202    10.08972     0.47371     3.48893    -6.36911    -1.74521
  Hartree     7.87469     9.64252     8.20939     0.50959    -0.93024    -0.25492
  E(xc)      -5.71150    -5.55139    -5.68119     0.04743    -0.08657    -0.02372
  Local     -15.14145   -24.86459   -16.98229    -2.84145     5.18708     1.42136
  n-local    -4.86630    -5.33659    -4.95532    -0.13932     0.25432     0.06967
  augment     0.24231     0.21624     0.23741    -0.00775     0.01413     0.00387
  Kinetic    19.21742    14.14118    18.25636    -1.50356     2.74481     0.75205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14710    -1.65315    -0.43219    -0.44613     0.81442     0.22310
  in kB      -0.23569    -2.64863    -0.69244    -0.71477     1.30485     0.35745
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.235      -2.635      -0.626      -0.711       1.335       0.366

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.441E+01 0.161E+02 -.805E+01   -.473E+01 -.173E+02 0.864E+01   0.925E+00 0.337E+01 -.169E+01   0.151E-05 0.855E-05 -.320E-05
   -.441E+01 -.161E+02 0.805E+01   0.473E+01 0.173E+02 -.864E+01   -.925E+00 -.337E+01 0.169E+01   -.149E-04 -.575E-04 0.195E-04
 -----------------------------------------------------------------------------------------------
   0.186E-04 0.671E-04 -.289E-04   0.000E+00 0.000E+00 0.000E+00   0.112E-05 0.369E-05 -.187E-05   -.134E-04 -.489E-04 0.163E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89885      4.63082      5.18466         0.604734      2.207087     -1.103805
      5.10115      5.36918      4.81534        -0.604728     -2.207065      1.103791
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000022     -0.000014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168344 eV

  energy  without entropy=       -6.63168344  energy(sigma->0) =       -6.63168344
 d Force = 0.2188464E-05[-0.365E-03, 0.370E-03]  d Energy = 0.1585443E-05 0.603E-06
 d Force = 0.8832353E-05[ 0.288E-02,-0.287E-02]  d Ewald  = 0.8834215E-05-0.186E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1583


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631683  see above
  kinetic energy EKIN   =         0.025576
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.80 K)
  nose potential ES     =        -0.001315
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0784: real time      0.0786
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3766: real time      1.3804


--------------------------------------- Ionic step      111  -------------------------------------------




--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0778
    SETDIJ:  cpu time      0.0674: real time      0.0674
     EDDAV:  cpu time      0.0501: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1266: real time      0.1267
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4450: real time      0.4454

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7060101E-06  (-0.9815515E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.34579E-04    rms(broyden)= 0.34520E-04
  rms(prec ) = 0.78389E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141591
  -Hartree energ DENC   =       -25.72714507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765023
  PAW double counting   =        17.68012909      -17.72003698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71738359
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168399 eV

  energy without entropy =       -6.63168399  energy(sigma->0) =       -6.63168399


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1806: real time      0.1806

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3278549E-06  (-0.7837748E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141591
  -Hartree energ DENC   =       -25.72717461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766069
  PAW double counting   =        17.68024608      -17.72015472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71736410
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168432 eV

  energy without entropy =       -6.63168432  energy(sigma->0) =       -6.63168432


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1651
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.3969     alpha+bet : -0.0552

 val. band max:       -9.8586820512   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732649921   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6854170591
 Fermi energy:        -9.7834370140

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1733      0.00000
      3       0.0113      0.00000
      4       0.9100      0.00000
      5       0.9140      0.00000
      6       1.3374      0.00000
      7       1.3563      0.00000
      8       1.4045      0.00000
      9       1.8085      0.00000
     10       2.2671      0.00000
     11       2.2708      0.00000
     12       2.6722      0.00000
     13       2.6959      0.00000
     14       2.7282      0.00000
     15       2.8346      0.00000
     16       2.8588      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.003  -0.001
 -4.032  -6.861  -0.011   0.006  -0.003
 -0.005  -0.011  -0.333  -0.005   0.003
  0.003   0.006  -0.005  -0.340  -0.001
 -0.001  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.242  -0.127   0.066
 -0.390   0.057  -0.035   0.019  -0.010
  0.242  -0.035   0.022  -0.012   0.006
 -0.127   0.019  -0.012   0.006  -0.003
  0.066  -0.010   0.006  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1495: real time      0.1495
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1147: real time      0.1164
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1219: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.78923     9.85701     0.72363     3.42609    -6.55224    -1.79563
  Hartree     7.87212     9.60783     8.24663     0.50041    -0.95699    -0.26228
  E(xc)      -5.71172    -5.55452    -5.67780     0.04657    -0.08907    -0.02441
  Local     -15.12733   -24.67382   -17.18714    -2.79027     5.33624     1.46243
  n-local    -4.86562    -5.32736    -4.96522    -0.13681     0.26164     0.07169
  augment     0.24235     0.21675     0.23686    -0.00760     0.01454     0.00398
  Kinetic    19.22479    14.24078    18.14939    -1.47648     2.82375     0.77378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14490    -1.62358    -0.46391    -0.43809     0.83785     0.22955
  in kB      -0.23215    -2.60127    -0.74326    -0.70189     1.34239     0.36779
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.231      -2.586      -0.677      -0.698       1.374       0.376

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.437E+01 0.160E+02 -.836E+01   -.469E+01 -.171E+02 0.897E+01   0.916E+00 0.334E+01 -.175E+01   0.143E-04 0.571E-04 -.191E-04
   -.437E+01 -.160E+02 0.836E+01   0.469E+01 0.171E+02 -.897E+01   -.916E+00 -.334E+01 0.175E+01   0.111E-04 0.368E-04 -.261E-04
 -----------------------------------------------------------------------------------------------
   -.340E-04 -.129E-03 0.628E-04   0.000E+00 0.000E+00 0.000E+00   -.220E-05 -.919E-05 0.510E-05   0.254E-04 0.939E-04 -.452E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89976      4.63418      5.19172         0.599305      2.186936     -1.146015
      5.10024      5.36582      4.80828        -0.599315     -2.186980      1.146038
 -----------------------------------------------------------------------------------
    total drift:                               -0.000011     -0.000044      0.000023


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168432 eV

  energy  without entropy=       -6.63168432  energy(sigma->0) =       -6.63168432
 d Force = 0.1822263E-05[-0.369E-03, 0.372E-03]  d Energy = 0.8838796E-06 0.938E-06
 d Force = 0.8667313E-05[ 0.291E-02,-0.289E-02]  d Ewald  = 0.8669178E-05-0.186E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1590: real time      0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631684  see above
  kinetic energy EKIN   =         0.025785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.23 K)
  nose potential ES     =        -0.001523
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0770: real time      0.0771
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3912: real time      1.3950


--------------------------------------- Ionic step      112  -------------------------------------------




--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0785
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1286: real time      0.1286
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4401: real time      0.4402

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1487270E-05  (-0.1009399E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.52123E-04    rms(broyden)= 0.52090E-04
  rms(prec ) = 0.82109E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140746
  -Hartree energ DENC   =       -25.72734087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07769355
  PAW double counting   =        17.68015573      -17.72006670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71722109
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168548 eV

  energy without entropy =       -6.63168548  energy(sigma->0) =       -6.63168548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0572
    SETDIJ:  cpu time      0.0659: real time      0.0661
     EDDAV:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1814: real time      0.1818

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2202465E-06  (-0.2375167E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140746
  -Hartree energ DENC   =       -25.72719605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767698
  PAW double counting   =        17.68006186      -17.71997205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71735033
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168570 eV

  energy without entropy =       -6.63168570  energy(sigma->0) =       -6.63168570


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1650       2 -41.1652
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.3952     alpha+bet : -0.0552

 val. band max:       -9.8586751635   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1713796401   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6872955235
 Fermi energy:        -9.7834143885

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1714      0.00000
      3       0.0115      0.00000
      4       0.9115      0.00000
      5       0.9162      0.00000
      6       1.3405      0.00000
      7       1.3596      0.00000
      8       1.4051      0.00000
      9       1.8083      0.00000
     10       2.2671      0.00000
     11       2.2713      0.00000
     12       2.6719      0.00000
     13       2.6965      0.00000
     14       2.7308      0.00000
     15       2.8367      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  -0.005   0.003  -0.001
 -4.032  -6.861  -0.011   0.006  -0.003
 -0.005  -0.011  -0.333  -0.005   0.003
  0.003   0.006  -0.005  -0.340  -0.001
 -0.001  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.239  -0.131   0.066
 -0.390   0.057  -0.035   0.019  -0.010
  0.239  -0.035   0.022  -0.012   0.006
 -0.131   0.019  -0.012   0.006  -0.003
  0.066  -0.010   0.006  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1472: real time      0.1472
    FORLOC:  cpu time      0.0115: real time      0.0115
    FORNL :  cpu time      0.0195: real time      0.0196
    STRESS:  cpu time      0.1154: real time      0.1154
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1242: real time      0.1242
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.80701     9.61688     0.98153     3.36123    -6.72708    -1.84380
  Hartree     7.86947     9.57204     8.28506     0.49093    -0.98253    -0.26932
  E(xc)      -5.71198    -5.55778    -5.67435     0.04569    -0.09144    -0.02506
  Local     -15.11276   -24.47697   -17.39853    -2.73744     5.47861     1.50165
  n-local    -4.86491    -5.31782    -4.97543    -0.13421     0.26861     0.07361
  augment     0.24239     0.21727     0.23628    -0.00745     0.01493     0.00409
  Kinetic    19.23236    14.34351    18.03900    -1.44851     2.89908     0.79454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14270    -1.59312    -0.49670    -0.42977     0.86019     0.23572
  in kB      -0.22863    -2.55246    -0.79581    -0.68857     1.37817     0.37766
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.227      -2.536      -0.730      -0.684       1.411       0.386

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.433E+01 0.158E+02 -.867E+01   -.464E+01 -.169E+02 0.930E+01   0.908E+00 0.331E+01 -.182E+01   -.136E-04 -.431E-04 0.218E-04
   -.433E+01 -.158E+02 0.867E+01   0.464E+01 0.169E+02 -.930E+01   -.908E+00 -.331E+01 0.182E+01   -.388E-04 -.141E-03 0.621E-04
 -----------------------------------------------------------------------------------------------
   0.712E-04 0.259E-03 -.136E-03   0.000E+00 0.000E+00 0.000E+00   0.510E-05 0.194E-04 -.108E-04   -.524E-04 -.185E-03 0.838E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90070      4.63769      5.19874         0.593650      2.165983     -1.188059
      5.09930      5.36231      4.80126        -0.593626     -2.165889      1.187996
 -----------------------------------------------------------------------------------
    total drift:                                0.000024      0.000094     -0.000063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168570 eV

  energy  without entropy=       -6.63168570  energy(sigma->0) =       -6.63168570
 d Force = 0.1048633E-05[-0.373E-03, 0.375E-03]  d Energy = 0.1379662E-05-0.331E-06
 d Force = 0.8447921E-05[ 0.293E-02,-0.291E-02]  d Ewald  = 0.8449772E-05-0.185E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1583


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631686  see above
  kinetic energy EKIN   =         0.025997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.68 K)
  nose potential ES     =        -0.001733
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3870: real time      1.3889


--------------------------------------- Ionic step      113  -------------------------------------------




--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0782
    SETDIJ:  cpu time      0.0667: real time      0.0688
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1315: real time      0.1315
    MIXING:  cpu time      0.1217: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4415: real time      0.4436

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1156753E-05  (-0.9564022E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.52867E-04    rms(broyden)= 0.52822E-04
  rms(prec ) = 0.68330E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139928
  -Hartree energ DENC   =       -25.72663820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762935
  PAW double counting   =        17.67984403      -17.71975259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785494
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168664 eV

  energy without entropy =       -6.63168664  energy(sigma->0) =       -6.63168664


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0581: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1820: real time      0.1822

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3740205E-07  (-0.1424564E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139928
  -Hartree energ DENC   =       -25.72668415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763635
  PAW double counting   =        17.67996431      -17.71987333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781557
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168668 eV

  energy without entropy =       -6.63168668  energy(sigma->0) =       -6.63168668


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3944     alpha+bet : -0.0552

 val. band max:       -9.8589077866   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691728017   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6897349849
 Fermi energy:        -9.7836067270

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1692      0.00000
      3       0.0118      0.00000
      4       0.9131      0.00000
      5       0.9209      0.00000
      6       1.3445      0.00000
      7       1.3677      0.00000
      8       1.4042      0.00000
      9       1.7998      0.00000
     10       2.2625      0.00000
     11       2.2700      0.00000
     12       2.6672      0.00000
     13       2.6940      0.00000
     14       2.7340      0.00000
     15       2.8364      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  -0.005   0.003  -0.001
 -4.032  -6.861  -0.011   0.006  -0.003
 -0.005  -0.011  -0.333  -0.005   0.003
  0.003   0.006  -0.005  -0.339  -0.001
 -0.001  -0.003   0.003  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.237  -0.136   0.065
 -0.390   0.057  -0.035   0.020  -0.010
  0.237  -0.035   0.021  -0.012   0.006
 -0.136   0.020  -0.012   0.007  -0.003
  0.065  -0.010   0.006  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1532: real time      0.1533
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0159: real time      0.0162
    MIXING:  cpu time      0.1239: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.82533     9.36959     1.24714     3.29440    -6.89327    -1.88961
  Hartree     7.86680     9.53526     8.32470     0.48118    -1.00681    -0.27601
  E(xc)      -5.71217    -5.56107    -5.67071     0.04478    -0.09370    -0.02568
  Local     -15.09779   -24.27436   -17.61631    -2.68303     5.61399     1.53897
  n-local    -4.86421    -5.30804    -4.98599    -0.13154     0.27525     0.07545
  augment     0.24242     0.21780     0.23567    -0.00730     0.01530     0.00419
  Kinetic    19.24036    14.44947    17.92550    -1.41972     2.97073     0.81429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14018    -1.56161    -0.53025    -0.42124     0.88149     0.24160
  in kB      -0.22460    -2.50198    -0.84956    -0.67490     1.41230     0.38708
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.223      -2.484      -0.785      -0.670       1.446       0.396

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.429E+01 0.156E+02 -.897E+01   -.460E+01 -.168E+02 0.962E+01   0.899E+00 0.328E+01 -.188E+01   0.228E-04 0.860E-04 -.431E-04
   -.429E+01 -.156E+02 0.897E+01   0.460E+01 0.168E+02 -.962E+01   -.899E+00 -.328E+01 0.188E+01   0.331E-04 0.123E-03 -.706E-04
 -----------------------------------------------------------------------------------------------
   -.839E-04 -.293E-03 0.169E-03   0.000E+00 0.000E+00 0.000E+00   -.729E-05 -.229E-04 0.139E-04   0.560E-04 0.209E-03 -.114E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90169      4.64133      5.20571         0.587748      2.144134     -1.229777
      5.09831      5.35867      4.79429        -0.587783     -2.144241      1.229847
 -----------------------------------------------------------------------------------
    total drift:                               -0.000035     -0.000107      0.000069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168668 eV

  energy  without entropy=       -6.63168668  energy(sigma->0) =       -6.63168668
 d Force = 0.2823706E-06[-0.376E-03, 0.377E-03]  d Energy = 0.9739087E-06-0.692E-06
 d Force = 0.8173517E-05[ 0.295E-02,-0.294E-02]  d Ewald  = 0.8175350E-05-0.183E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1592: real time      0.1594


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631687  see above
  kinetic energy EKIN   =         0.026206
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.11 K)
  nose potential ES     =        -0.001940
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0768: real time      0.0768
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.3943: real time      1.3982


--------------------------------------- Ionic step      114  -------------------------------------------




--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0777
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0434: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1311: real time      0.1312
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4401: real time      0.4402

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7378208E-05  (-0.8996282E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.39308E-04    rms(broyden)= 0.39237E-04
  rms(prec ) = 0.71453E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139144
  -Hartree energ DENC   =       -25.72630912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763550
  PAW double counting   =        17.68055965      -17.72046997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71817319
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167926 eV

  energy without entropy =       -6.63167926  energy(sigma->0) =       -6.63167926


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0569
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1275: real time      0.1275
    MIXING:  cpu time      0.1222: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4301: real time      0.4322

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1198327E-05  (-0.3646925E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.23887E-04    rms(broyden)= 0.23882E-04
  rms(prec ) = 0.53722E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1673
  2.1673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139144
  -Hartree energ DENC   =       -25.72634150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763396
  PAW double counting   =        17.68046525      -17.72037538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71814066
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168046 eV

  energy without entropy =       -6.63168046  energy(sigma->0) =       -6.63168046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0568
    SETDIJ:  cpu time      0.0670: real time      0.0671
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1322: real time      0.1323
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4203: real time      0.4205

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2487520E-05  (-0.2444395E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.11971E-04    rms(broyden)= 0.11970E-04
  rms(prec ) = 0.34865E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4098
  1.0655  1.7542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139144
  -Hartree energ DENC   =       -25.72647150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763930
  PAW double counting   =        17.68035534      -17.72026540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71801855
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168295 eV

  energy without entropy =       -6.63168295  energy(sigma->0) =       -6.63168295


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0662: real time      0.0665
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1736: real time      0.1740

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6397513E-06  (-0.2108322E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139144
  -Hartree energ DENC   =       -25.72650600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764050
  PAW double counting   =        17.68033498      -17.72024503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71798590
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168359 eV

  energy without entropy =       -6.63168359  energy(sigma->0) =       -6.63168359


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4254     alpha+bet : -0.0552

 val. band max:       -9.8589929493   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1930450813   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6659478680
 Fermi energy:        -9.7838895600

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1930      0.00000
      3       0.0115      0.00000
      4       0.9059      0.00000
      5       0.9135      0.00000
      6       1.3209      0.00000
      7       1.3425      0.00000
      8       1.3565      0.00000
      9       1.7603      0.00000
     10       2.2011      0.00000
     11       2.2147      0.00000
     12       2.6522      0.00000
     13       2.6770      0.00000
     14       2.7133      0.00000
     15       2.8174      0.00000
     16       2.8345      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.003  -0.001
 -4.032  -6.861  -0.011   0.006  -0.003
 -0.005  -0.011  -0.333  -0.005   0.003
  0.003   0.006  -0.005  -0.339  -0.002
 -0.001  -0.003   0.003  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.234  -0.140   0.064
 -0.390   0.057  -0.034   0.021  -0.009
  0.234  -0.034   0.021  -0.012   0.006
 -0.140   0.021  -0.012   0.007  -0.003
  0.064  -0.009   0.006  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1474: real time      0.1474
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1235: real time      0.1236
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1230: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.84417     9.11543     1.52013     3.22570    -7.05044    -1.93297
  Hartree     7.86401     9.49741     8.36541     0.47115    -1.02977    -0.28235
  E(xc)      -5.71243    -5.56450    -5.66703     0.04385    -0.09584    -0.02627
  Local     -15.08238   -24.06606   -17.84010    -2.62709     5.74200     1.57429
  n-local    -4.86347    -5.29797    -4.99681    -0.12880     0.28153     0.07718
  augment     0.24246     0.21834     0.23505    -0.00715     0.01564     0.00429
  Kinetic    19.24846    14.55827    17.80873    -1.39012     3.03847     0.83298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13777    -1.52934    -0.56488    -0.41246     0.90158     0.24714
  in kB      -0.22074    -2.45027    -0.90503    -0.66083     1.44450     0.39597
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.219      -2.431      -0.841      -0.656       1.479       0.405

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.424E+01 0.155E+02 -.927E+01   -.455E+01 -.166E+02 0.995E+01   0.889E+00 0.324E+01 -.194E+01   0.104E-06 -.156E-05 -.233E-05
   -.424E+01 -.155E+02 0.927E+01   0.455E+01 0.166E+02 -.995E+01   -.889E+00 -.324E+01 0.194E+01   0.531E-05 0.211E-04 -.815E-05
 -----------------------------------------------------------------------------------------------
   -.868E-05 -.307E-04 0.153E-04   0.000E+00 0.000E+00 0.000E+00   -.702E-06 -.225E-05 0.589E-06   0.541E-05 0.196E-04 -.105E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90271      4.64512      5.21265         0.581653      2.121564     -1.271249
      5.09729      5.35488      4.78735        -0.581657     -2.121577      1.271254
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000013      0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168359 eV

  energy  without entropy=       -6.63168359  energy(sigma->0) =       -6.63168359
 d Force = 0.2235770E-06[-0.379E-03, 0.379E-03]  d Energy =-0.3090012E-05 0.331E-05
 d Force = 0.7844004E-05[ 0.298E-02,-0.296E-02]  d Ewald  = 0.7845803E-05-0.180E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1570: real time      0.1570


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631684  see above
  kinetic energy EKIN   =         0.026411
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.49 K)
  nose potential ES     =        -0.002142
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0778: real time      0.0778
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      2.2364: real time      2.2404


--------------------------------------- Ionic step      115  -------------------------------------------




--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0786
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1314: real time      0.1315
    MIXING:  cpu time      0.1193: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4392: real time      0.4396

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4947025E-05  (-0.1288628E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.12714E-04    rms(broyden)= 0.12578E-04
  rms(prec ) = 0.26678E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138398
  -Hartree energ DENC   =       -25.72696627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766129
  PAW double counting   =        17.68021885      -17.72012868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71754350
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168789 eV

  energy without entropy =       -6.63168789  energy(sigma->0) =       -6.63168789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0663: real time      0.0681
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1728: real time      0.1747

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5091150E-07  (-0.1435929E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138398
  -Hartree energ DENC   =       -25.72693383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765888
  PAW double counting   =        17.68028353      -17.72019334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71757359
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168794 eV

  energy without entropy =       -6.63168794  energy(sigma->0) =       -6.63168794


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1651       2 -41.1651
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3904     alpha+bet : -0.0552

 val. band max:       -9.8587867927   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1666228923   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6921639003
 Fermi energy:        -9.7834863085

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1666      0.00000
      3       0.0122      0.00000
      4       0.9133      0.00000
      5       0.9186      0.00000
      6       1.3489      0.00000
      7       1.3675      0.00000
      8       1.4064      0.00000
      9       1.8171      0.00000
     10       2.2652      0.00000
     11       2.2750      0.00000
     12       2.6757      0.00000
     13       2.6988      0.00000
     14       2.7308      0.00000
     15       2.8491      0.00000
     16       2.8681      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.003  -0.001
 -4.032  -6.861  -0.010   0.007  -0.003
 -0.005  -0.010  -0.334  -0.006   0.002
  0.003   0.007  -0.006  -0.339  -0.002
 -0.001  -0.003   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.232  -0.145   0.064
 -0.390   0.057  -0.034   0.021  -0.009
  0.232  -0.034   0.020  -0.013   0.006
 -0.145   0.021  -0.013   0.008  -0.003
  0.064  -0.009   0.006  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1473: real time      0.1474
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1139: real time      0.1141
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1206: real time      0.1206
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.86351     8.85473     1.80017     3.15520    -7.19825    -1.97378
  Hartree     7.86108     9.45848     8.40709     0.46085    -1.05135    -0.28831
  E(xc)      -5.71272    -5.56805    -5.66327     0.04289    -0.09785    -0.02683
  Local     -15.06647   -23.85226   -18.06959    -2.56966     5.86235     1.60752
  n-local    -4.86268    -5.28760    -5.00788    -0.12598     0.28743     0.07881
  augment     0.24249     0.21889     0.23443    -0.00700     0.01597     0.00438
  Kinetic    19.25661    14.66974    17.68874    -1.35973     3.10215     0.85056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13546    -1.49632    -0.60057    -0.40343     0.92044     0.25236
  in kB      -0.21704    -2.39738    -0.96222    -0.64636     1.47471     0.40432
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.216      -2.377      -0.899      -0.641       1.511       0.414

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.420E+01 0.153E+02 -.957E+01   -.450E+01 -.164E+02 0.103E+02   0.880E+00 0.321E+01 -.201E+01   0.144E-04 0.485E-04 -.346E-04
   -.420E+01 -.153E+02 0.957E+01   0.450E+01 0.164E+02 -.103E+02   -.880E+00 -.321E+01 0.201E+01   0.625E-05 0.162E-04 -.103E-04
 -----------------------------------------------------------------------------------------------
   -.257E-04 -.842E-04 0.589E-04   0.000E+00 0.000E+00 0.000E+00   -.302E-05 -.740E-05 0.669E-05   0.207E-04 0.647E-04 -.449E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90377      4.64905      5.21954         0.575299      2.098070     -1.312310
      5.09623      5.35095      4.78046        -0.575307     -2.098097      1.312330
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000027      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168794 eV

  energy  without entropy=       -6.63168794  energy(sigma->0) =       -6.63168794
 d Force = 0.1018267E-05[-0.381E-03, 0.383E-03]  d Energy = 0.4358185E-05-0.334E-05
 d Force = 0.7459827E-05[ 0.300E-02,-0.298E-02]  d Ewald  = 0.7461586E-05-0.176E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1590: real time      0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631688  see above
  kinetic energy EKIN   =         0.026610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.79 K)
  nose potential ES     =        -0.002334
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0779: real time      0.0779
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3740: real time      1.3780


--------------------------------------- Ionic step      116  -------------------------------------------




--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1214: real time      0.1214
    MIXING:  cpu time      0.1212: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4291: real time      0.4293

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1894565E-05  (-0.1362753E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.18218E-04    rms(broyden)= 0.18096E-04
  rms(prec ) = 0.47893E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137695
  -Hartree energ DENC   =       -25.72704583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765366
  PAW double counting   =        17.68079970      -17.72070874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71745195
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168979 eV

  energy without entropy =       -6.63168979  energy(sigma->0) =       -6.63168979


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0569
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1803: real time      0.1806

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1004203E-06  (-0.1294927E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137695
  -Hartree energ DENC   =       -25.72703996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765717
  PAW double counting   =        17.68079503      -17.72070439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71746112
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168989 eV

  energy without entropy =       -6.63168989  energy(sigma->0) =       -6.63168989


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1650       2 -41.1651
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3924     alpha+bet : -0.0552

 val. band max:       -9.8587305590   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1690602429   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6896703161
 Fermi energy:        -9.7834594940

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1691      0.00000
      3       0.0113      0.00000
      4       0.9125      0.00000
      5       0.9178      0.00000
      6       1.3460      0.00000
      7       1.3610      0.00000
      8       1.4054      0.00000
      9       1.8144      0.00000
     10       2.2668      0.00000
     11       2.2741      0.00000
     12       2.6740      0.00000
     13       2.6984      0.00000
     14       2.7317      0.00000
     15       2.8456      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  -0.005   0.003  -0.001
 -4.032  -6.861  -0.010   0.007  -0.003
 -0.005  -0.010  -0.334  -0.006   0.002
  0.003   0.007  -0.006  -0.339  -0.002
 -0.001  -0.003   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.229  -0.149   0.063
 -0.390   0.057  -0.034   0.022  -0.009
  0.229  -0.034   0.020  -0.013   0.005
 -0.149   0.022  -0.013   0.008  -0.004
  0.063  -0.009   0.005  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1422: real time      0.1423
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1139: real time      0.1139
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1214: real time      0.1214
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.88332     8.58783     2.08687     3.08301    -7.33634    -2.01195
  Hartree     7.85811     9.41869     8.44981     0.45030    -1.07151    -0.29388
  E(xc)      -5.71299    -5.57165    -5.65940     0.04191    -0.09972    -0.02735
  Local     -15.05022   -23.63347   -18.30458    -2.51087     5.97481     1.63860
  n-local    -4.86189    -5.27701    -5.01924    -0.12310     0.29294     0.08034
  augment     0.24254     0.21947     0.23381    -0.00684     0.01627     0.00446
  Kinetic    19.26506    14.78393    17.56603    -1.32861     3.16165     0.86701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13296    -1.46246    -0.63697    -0.39420     0.93809     0.25724
  in kB      -0.21303    -2.34311    -1.02053    -0.63158     1.50299     0.41214
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.211      -2.321      -0.959      -0.626       1.540       0.422

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.415E+01 0.151E+02 -.987E+01   -.445E+01 -.162E+02 0.106E+02   0.870E+00 0.317E+01 -.207E+01   -.502E-05 -.207E-04 0.217E-04
   -.415E+01 -.151E+02 0.987E+01   0.445E+01 0.162E+02 -.106E+02   -.870E+00 -.317E+01 0.207E+01   -.937E-05 -.401E-04 0.265E-04
 -----------------------------------------------------------------------------------------------
   0.213E-04 0.810E-04 -.614E-04   0.000E+00 0.000E+00 0.000E+00   0.173E-05 0.620E-05 -.645E-05   -.144E-04 -.608E-04 0.482E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90487      4.65311      5.22637         0.568739      2.073838     -1.353111
      5.09513      5.34689      4.77363        -0.568731     -2.073811      1.353092
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000026     -0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168989 eV

  energy  without entropy=       -6.63168989  energy(sigma->0) =       -6.63168989
 d Force = 0.2254597E-05[-0.382E-03, 0.387E-03]  d Energy = 0.1944073E-05 0.311E-06
 d Force = 0.7021935E-05[ 0.302E-02,-0.301E-02]  d Ewald  = 0.7023639E-05-0.170E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1574: real time      0.1594


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631690  see above
  kinetic energy EKIN   =         0.026798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.97 K)
  nose potential ES     =        -0.002514
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0784: real time      0.0784
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3658: real time      1.3696


--------------------------------------- Ionic step      117  -------------------------------------------




--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1295: real time      0.1295
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4379: real time      0.4383

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3267887E-05  (-0.1446985E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.37895E-04    rms(broyden)= 0.37844E-04
  rms(prec ) = 0.56687E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137042
  -Hartree energ DENC   =       -25.72707521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767263
  PAW double counting   =        17.68138614      -17.72129643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71743704
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169306 eV

  energy without entropy =       -6.63169306  energy(sigma->0) =       -6.63169306


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0593
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1840: real time      0.1841

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8818959E-07  (-0.2184180E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137042
  -Hartree energ DENC   =       -25.72699128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766304
  PAW double counting   =        17.68138901      -17.72129894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71751182
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169314 eV

  energy without entropy =       -6.63169314  energy(sigma->0) =       -6.63169314


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1650
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3915     alpha+bet : -0.0552

 val. band max:       -9.8587559083   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1677294888   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6910264195
 Fermi energy:        -9.7834730931

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1677      0.00000
      3       0.0112      0.00000
      4       0.9133      0.00000
      5       0.9211      0.00000
      6       1.3487      0.00000
      7       1.3639      0.00000
      8       1.4059      0.00000
      9       1.8104      0.00000
     10       2.2678      0.00000
     11       2.2731      0.00000
     12       2.6715      0.00000
     13       2.6976      0.00000
     14       2.7360      0.00000
     15       2.8469      0.00000
     16       2.8651      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.003  -0.001
 -4.032  -6.861  -0.010   0.007  -0.003
 -0.005  -0.010  -0.334  -0.006   0.002
  0.003   0.007  -0.006  -0.339  -0.002
 -0.001  -0.003   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.226  -0.154   0.062
 -0.390   0.057  -0.033   0.023  -0.009
  0.226  -0.033   0.019  -0.013   0.005
 -0.154   0.023  -0.013   0.009  -0.004
  0.062  -0.009   0.005  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1443: real time      0.1443
    FORLOC:  cpu time      0.0098: real time      0.0099
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1138: real time      0.1141
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1233: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.90358     8.31513     2.37982     3.00922    -7.46438    -2.04737
  Hartree     7.85510     9.37805     8.49347     0.43953    -1.09022    -0.29905
  E(xc)      -5.71327    -5.57534    -5.65545     0.04090    -0.10147    -0.02783
  Local     -15.03362   -23.40993   -18.54472    -2.45077     6.07908     1.66745
  n-local    -4.86109    -5.26620    -5.03085    -0.12015     0.29805     0.08175
  augment     0.24258     0.22007     0.23319    -0.00667     0.01656     0.00454
  Kinetic    19.27373    14.90064    17.44066    -1.29681     3.21683     0.88228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13041    -1.42783    -0.67414    -0.38476     0.95446     0.26177
  in kB      -0.20893    -2.28763    -1.08009    -0.61645     1.52921     0.41941
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.207      -2.264      -1.019      -0.610       1.567       0.430

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.410E+01 0.149E+02 -.102E+02   -.440E+01 -.160E+02 0.109E+02   0.859E+00 0.313E+01 -.213E+01   0.251E-04 0.100E-03 -.639E-04
   -.410E+01 -.149E+02 0.102E+02   0.440E+01 0.160E+02 -.109E+02   -.859E+00 -.313E+01 0.213E+01   0.127E-04 0.533E-04 -.414E-04
 -----------------------------------------------------------------------------------------------
   -.532E-04 -.205E-03 0.145E-03   0.000E+00 0.000E+00 0.000E+00   -.319E-05 -.153E-04 0.111E-04   0.378E-04 0.154E-03 -.105E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90601      4.65731      5.23314         0.561934      2.048694     -1.393534
      5.09399      5.34269      4.76686        -0.561952     -2.048761      1.393585
 -----------------------------------------------------------------------------------
    total drift:                               -0.000019     -0.000067      0.000051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169314 eV

  energy  without entropy=       -6.63169314  energy(sigma->0) =       -6.63169314
 d Force = 0.3346566E-05[-0.384E-03, 0.391E-03]  d Energy = 0.3255656E-05 0.909E-07
 d Force = 0.6531755E-05[ 0.304E-02,-0.303E-02]  d Ewald  = 0.6533392E-05-0.164E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631693  see above
  kinetic energy EKIN   =         0.026972
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.99 K)
  nose potential ES     =        -0.002678
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0807: real time      0.0807
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3838: real time      1.3864


--------------------------------------- Ionic step      118  -------------------------------------------




--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0778
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1276: real time      0.1276
    MIXING:  cpu time      0.1229: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      0.4388: real time      0.4408

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3634729E-05  (-0.1290169E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.44355E-04    rms(broyden)= 0.44307E-04
  rms(prec ) = 0.57758E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136443
  -Hartree energ DENC   =       -25.72666704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763696
  PAW double counting   =        17.68226869      -17.72217798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780818
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169669 eV

  energy without entropy =       -6.63169669  energy(sigma->0) =       -6.63169669


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1809: real time      0.1810

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9728999E-07  (-0.1343945E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136443
  -Hartree energ DENC   =       -25.72668393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763951
  PAW double counting   =        17.68228795      -17.72219742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779375
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169679 eV

  energy without entropy =       -6.63169679  energy(sigma->0) =       -6.63169679


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3986     alpha+bet : -0.0552

 val. band max:       -9.8588968757   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723351041   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6865617716
 Fermi energy:        -9.7836363492

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1723      0.00000
      3       0.0110      0.00000
      4       0.9116      0.00000
      5       0.9233      0.00000
      6       1.3447      0.00000
      7       1.3638      0.00000
      8       1.3958      0.00000
      9       1.7889      0.00000
     10       2.2532      0.00000
     11       2.2662      0.00000
     12       2.6616      0.00000
     13       2.6905      0.00000
     14       2.7359      0.00000
     15       2.8333      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  -0.005   0.004  -0.001
 -4.032  -6.861  -0.010   0.007  -0.003
 -0.005  -0.010  -0.334  -0.006   0.002
  0.004   0.007  -0.006  -0.338  -0.002
 -0.001  -0.003   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.223  -0.158   0.061
 -0.390   0.057  -0.033   0.023  -0.009
  0.223  -0.033   0.019  -0.013   0.005
 -0.158   0.023  -0.013   0.009  -0.004
  0.061  -0.009   0.005  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1519: real time      0.1519
    FORLOC:  cpu time      0.0107: real time      0.0107
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1212: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.92425     8.03706     2.67855     2.93396    -7.58203    -2.07996
  Hartree     7.85206     9.33666     8.53804     0.42854    -1.10741    -0.30381
  E(xc)      -5.71351    -5.57906    -5.65139     0.03988    -0.10306    -0.02827
  Local     -15.01672   -23.18205   -18.78964    -2.38949     6.17493     1.69400
  n-local    -4.86029    -5.25519    -5.04271    -0.11715     0.30275     0.08306
  augment     0.24264     0.22069     0.23257    -0.00651     0.01682     0.00461
  Kinetic    19.28268    15.01972    17.31292    -1.26438     3.26756     0.89633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12765    -1.39243    -0.71192    -0.37515     0.96955     0.26595
  in kB      -0.20452    -2.23092    -1.14063    -0.60105     1.55338     0.42611
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.203      -2.206      -1.081      -0.594       1.592       0.437

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.405E+01 0.148E+02 -.105E+02   -.434E+01 -.158E+02 0.112E+02   0.849E+00 0.309E+01 -.219E+01   -.282E-04 -.100E-03 0.745E-04
   -.405E+01 -.148E+02 0.105E+02   0.434E+01 0.158E+02 -.112E+02   -.849E+00 -.309E+01 0.219E+01   -.214E-04 -.759E-04 0.506E-04
 -----------------------------------------------------------------------------------------------
   0.714E-04 0.242E-03 -.185E-03   0.000E+00 0.000E+00 0.000E+00   0.614E-05 0.168E-04 -.172E-04   -.496E-04 -.176E-03 0.125E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90719      4.66165      5.23986         0.554949      2.022897     -1.433776
      5.09281      5.33835      4.76014        -0.554921     -2.022815      1.433699
 -----------------------------------------------------------------------------------
    total drift:                                0.000028      0.000083     -0.000077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169679 eV

  energy  without entropy=       -6.63169679  energy(sigma->0) =       -6.63169679
 d Force = 0.3776098E-05[-0.386E-03, 0.394E-03]  d Energy = 0.3643829E-05 0.132E-06
 d Force = 0.5991288E-05[ 0.306E-02,-0.305E-02]  d Ewald  = 0.5992849E-05-0.156E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1559: real time      0.1559


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631697  see above
  kinetic energy EKIN   =         0.027128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.80 K)
  nose potential ES     =        -0.002824
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.0752: real time      0.0755
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0108: real time      0.0110
     LOOP+:  cpu time      1.3816: real time      1.3854


--------------------------------------- Ionic step      119  -------------------------------------------




--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0781
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1221: real time      0.1221
    MIXING:  cpu time      0.1202: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4448: real time      0.4450

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1292278E-06  (-0.1242616E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.36187E-04    rms(broyden)= 0.36113E-04
  rms(prec ) = 0.55073E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135902
  -Hartree energ DENC   =       -25.72647195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764081
  PAW double counting   =        17.68345646      -17.72336685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71800074
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169682 eV

  energy without entropy =       -6.63169682  energy(sigma->0) =       -6.63169682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1647: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6054814E-06  (-0.1705610E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135902
  -Hartree energ DENC   =       -25.72652513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764495
  PAW double counting   =        17.68344739      -17.72335776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795233
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169743 eV

  energy without entropy =       -6.63169743  energy(sigma->0) =       -6.63169743


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1653
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4279     alpha+bet : -0.0552

 val. band max:       -9.8589761633   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1945570484   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6644191149
 Fermi energy:        -9.7838829477

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1946      0.00000
      3       0.0110      0.00000
      4       0.9045      0.00000
      5       0.9142      0.00000
      6       1.3200      0.00000
      7       1.3408      0.00000
      8       1.3552      0.00000
      9       1.7536      0.00000
     10       2.2037      0.00000
     11       2.2105      0.00000
     12       2.6479      0.00000
     13       2.6738      0.00000
     14       2.7125      0.00000
     15       2.8142      0.00000
     16       2.8328      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.004  -0.001
 -4.032  -6.861  -0.010   0.007  -0.003
 -0.005  -0.010  -0.334  -0.006   0.002
  0.004   0.007  -0.006  -0.338  -0.002
 -0.001  -0.003   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.220  -0.163   0.061
 -0.390   0.057  -0.032   0.024  -0.009
  0.220  -0.032   0.018  -0.014   0.005
 -0.163   0.024  -0.014   0.010  -0.004
  0.061  -0.009   0.005  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1592: real time      0.1592
    FORLOC:  cpu time      0.0106: real time      0.0106
    FORNL :  cpu time      0.0197: real time      0.0196
    STRESS:  cpu time      0.1234: real time      0.1234
    FORHAR:  cpu time      0.0162: real time      0.0180
    MIXING:  cpu time      0.1217: real time      0.1217
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.94529     7.75408     2.98257     2.85734    -7.68900    -2.10964
  Hartree     7.84895     9.29451     8.58337     0.41735    -1.12304    -0.30815
  E(xc)      -5.71380    -5.58288    -5.64729     0.03884    -0.10452    -0.02868
  Local     -14.99949   -22.95013   -19.03887    -2.32710     6.26205     1.71818
  n-local    -4.85947    -5.24398    -5.05477    -0.11409     0.30702     0.08424
  augment     0.24269     0.22132     0.23191    -0.00634     0.01706     0.00468
  Kinetic    19.29173    15.14087    17.18287    -1.23136     3.31366     0.90912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12494    -1.35647    -0.75046    -0.36535     0.98323     0.26975
  in kB      -0.20017    -2.17330    -1.20238    -0.58536     1.57531     0.43219
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.198      -2.147      -1.144      -0.578       1.615       0.443

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.400E+01 0.146E+02 -.108E+02   -.428E+01 -.156E+02 0.115E+02   0.837E+00 0.305E+01 -.225E+01   0.204E-04 0.712E-04 -.560E-04
   -.400E+01 -.146E+02 0.108E+02   0.428E+01 0.156E+02 -.115E+02   -.837E+00 -.305E+01 0.225E+01   0.226E-04 0.806E-04 -.638E-04
 -----------------------------------------------------------------------------------------------
   -.588E-04 -.210E-03 0.159E-03   0.000E+00 0.000E+00 0.000E+00   -.492E-05 -.166E-04 0.134E-04   0.430E-04 0.152E-03 -.120E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90840      4.66613      5.24650         0.547689      1.996103     -1.473525
      5.09160      5.33387      4.75350        -0.547710     -1.996178      1.473578
 -----------------------------------------------------------------------------------
    total drift:                               -0.000021     -0.000074      0.000052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169743 eV

  energy  without entropy=       -6.63169743  energy(sigma->0) =       -6.63169743
 d Force = 0.3270883E-05[-0.390E-03, 0.396E-03]  d Energy = 0.6374192E-06 0.263E-05
 d Force = 0.5403180E-05[ 0.307E-02,-0.306E-02]  d Ewald  = 0.5404653E-05-0.147E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1581: real time      0.1581


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631697  see above
  kinetic energy EKIN   =         0.027262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.36 K)
  nose potential ES     =        -0.002948
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0767: real time      0.0767
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3943: real time      1.3979


--------------------------------------- Ionic step      120  -------------------------------------------




--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0801
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1233: real time      0.1233
    MIXING:  cpu time      0.1207: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4342: real time      0.4345

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2277466E-06  (-0.1330657E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.38899E-04    rms(broyden)= 0.38835E-04
  rms(prec ) = 0.66447E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135425
  -Hartree energ DENC   =       -25.72639009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764316
  PAW double counting   =        17.68434193      -17.72425242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71807984
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169659 eV

  energy without entropy =       -6.63169659  energy(sigma->0) =       -6.63169659


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0585: real time      0.0586
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1807: real time      0.1808

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9961261E-06  (-0.3876796E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135425
  -Hartree energ DENC   =       -25.72641527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764137
  PAW double counting   =        17.68433986      -17.72425020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71805402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169759 eV

  energy without entropy =       -6.63169759  energy(sigma->0) =       -6.63169759


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1656
 
 
 
 E-fermi :  -9.7840     XC(G=0):  -0.4316     alpha+bet : -0.0552

 val. band max:       -9.8590270082   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1976007136   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6614262946
 Fermi energy:        -9.7839550870

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1976      0.00000
      3       0.0118      0.00000
      4       0.9046      0.00000
      5       0.9121      0.00000
      6       1.3108      0.00000
      7       1.3384      0.00000
      8       1.3532      0.00000
      9       1.7526      0.00000
     10       2.1900      0.00000
     11       2.2045      0.00000
     12       2.6493      0.00000
     13       2.6735      0.00000
     14       2.7080      0.00000
     15       2.8106      0.00000
     16       2.8292      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.004  -0.001
 -4.032  -6.861  -0.010   0.007  -0.003
 -0.005  -0.010  -0.335  -0.006   0.002
  0.004   0.007  -0.006  -0.338  -0.002
 -0.001  -0.003   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.217  -0.167   0.060
 -0.390   0.057  -0.032   0.025  -0.009
  0.217  -0.032   0.018  -0.014   0.005
 -0.167   0.025  -0.014   0.011  -0.004
  0.060  -0.009   0.005  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1476: real time      0.1476
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1233: real time      0.1233
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1221: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.96667     7.46670     3.29132     2.77952    -7.78500    -2.13632
  Hartree     7.84577     9.25170     8.62940     0.40598    -1.13706    -0.31205
  E(xc)      -5.71409    -5.58676    -5.64312     0.03778    -0.10583    -0.02904
  Local     -14.98198   -22.71458   -19.29197    -2.26372     6.34024     1.73991
  n-local    -4.85863    -5.23258    -5.06701    -0.11098     0.31085     0.08531
  augment     0.24274     0.22197     0.23122    -0.00617     0.01726     0.00474
  Kinetic    19.30091    15.26387    17.05077    -1.19782     3.35503     0.92062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12220    -1.31994    -0.78964    -0.35540     0.99550     0.27317
  in kB      -0.19578    -2.11478    -1.26515    -0.56942     1.59497     0.43766
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.194      -2.087      -1.208      -0.562       1.635       0.449

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.394E+01 0.144E+02 -.110E+02   -.423E+01 -.154E+02 0.118E+02   0.826E+00 0.301E+01 -.231E+01   -.265E-04 -.972E-04 0.665E-04
   -.394E+01 -.144E+02 0.110E+02   0.423E+01 0.154E+02 -.118E+02   -.826E+00 -.301E+01 0.231E+01   -.203E-04 -.724E-04 0.556E-04
 -----------------------------------------------------------------------------------------------
   0.614E-04 0.225E-03 -.174E-03   0.000E+00 0.000E+00 0.000E+00   0.515E-05 0.190E-04 -.154E-04   -.468E-04 -.170E-03 0.122E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90965      4.67073      5.25307         0.540249      1.968639     -1.512938
      5.09035      5.32927      4.74693        -0.540229     -1.968565      1.512871
 -----------------------------------------------------------------------------------
    total drift:                                0.000020      0.000074     -0.000067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169759 eV

  energy  without entropy=       -6.63169759  energy(sigma->0) =       -6.63169759
 d Force = 0.2216195E-05[-0.392E-03, 0.397E-03]  d Energy = 0.1628981E-06 0.205E-05
 d Force = 0.4770797E-05[ 0.309E-02,-0.308E-02]  d Ewald  = 0.4772165E-05-0.137E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1580: real time      0.1583


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631698  see above
  kinetic energy EKIN   =         0.027372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.63 K)
  nose potential ES     =        -0.003050
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607366 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0781: real time      0.0781
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.3877: real time      1.3899


--------------------------------------- Ionic step      121  -------------------------------------------




--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0789
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1287
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4376: real time      0.4397

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4809779E-05  (-0.1299845E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.54145E-04    rms(broyden)= 0.54099E-04
  rms(prec ) = 0.74894E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135015
  -Hartree energ DENC   =       -25.72653090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764079
  PAW double counting   =        17.68533036      -17.72524043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793780
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170140 eV

  energy without entropy =       -6.63170140  energy(sigma->0) =       -6.63170140


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0586: real time      0.0587
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1811: real time      0.1812

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4569168E-06  (-0.2688555E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135015
  -Hartree energ DENC   =       -25.72657753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764495
  PAW double counting   =        17.68532948      -17.72523970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789564
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170186 eV

  energy without entropy =       -6.63170186  energy(sigma->0) =       -6.63170186


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1653
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4215     alpha+bet : -0.0552

 val. band max:       -9.8589478207   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1900205847   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6689272360
 Fermi energy:        -9.7838216378

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1900      0.00000
      3       0.0119      0.00000
      4       0.9065      0.00000
      5       0.9128      0.00000
      6       1.3305      0.00000
      7       1.3431      0.00000
      8       1.3569      0.00000
      9       1.7720      0.00000
     10       2.2021      0.00000
     11       2.2239      0.00000
     12       2.6570      0.00000
     13       2.6811      0.00000
     14       2.7126      0.00000
     15       2.8202      0.00000
     16       2.8384      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.005   0.004  -0.001
 -4.032  -6.861  -0.010   0.008  -0.003
 -0.005  -0.010  -0.335  -0.006   0.002
  0.004   0.008  -0.006  -0.338  -0.002
 -0.001  -0.003   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.214  -0.171   0.059
 -0.390   0.057  -0.031   0.025  -0.009
  0.214  -0.031   0.017  -0.014   0.005
 -0.171   0.025  -0.014   0.011  -0.004
  0.059  -0.009   0.005  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1508: real time      0.1511
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.98835     7.17546     3.60424     2.70062    -7.86976    -2.15994
  Hartree     7.84252     9.20827     8.67601     0.39446    -1.14943    -0.31550
  E(xc)      -5.71438    -5.59069    -5.63890     0.03671    -0.10698    -0.02936
  Local     -14.96419   -22.47583   -19.54844    -2.19946     6.40926     1.75914
  n-local    -4.85776    -5.22103    -5.07941    -0.10783     0.31424     0.08625
  augment     0.24279     0.22264     0.23052    -0.00599     0.01745     0.00479
  Kinetic    19.31014    15.38847    16.91682    -1.16382     3.39155     0.93080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11949    -1.28296    -0.82942    -0.34531     1.00632     0.27618
  in kB      -0.19144    -2.05554    -1.32887    -0.55325     1.61231     0.44249
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.189      -2.026      -1.273      -0.545       1.653       0.454

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.388E+01 0.142E+02 -.113E+02   -.417E+01 -.152E+02 0.121E+02   0.814E+00 0.297E+01 -.237E+01   0.285E-04 0.100E-03 -.830E-04
   -.388E+01 -.142E+02 0.113E+02   0.417E+01 0.152E+02 -.121E+02   -.814E+00 -.297E+01 0.237E+01   0.325E-04 0.116E-03 -.832E-04
 -----------------------------------------------------------------------------------------------
   -.865E-04 -.298E-03 0.238E-03   0.000E+00 0.000E+00 0.000E+00   -.753E-05 -.235E-04 0.196E-04   0.609E-04 0.217E-03 -.166E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91093      4.67547      5.25956         0.532550      1.940232     -1.551676
      5.08907      5.32453      4.74044        -0.532583     -1.940337      1.551767
 -----------------------------------------------------------------------------------
    total drift:                               -0.000033     -0.000105      0.000092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170186 eV

  energy  without entropy=       -6.63170186  energy(sigma->0) =       -6.63170186
 d Force = 0.1390031E-05[-0.394E-03, 0.397E-03]  d Energy = 0.4270570E-05-0.288E-05
 d Force = 0.4098277E-05[ 0.310E-02,-0.309E-02]  d Ewald  = 0.4099538E-05-0.126E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631702  see above
  kinetic energy EKIN   =         0.027454
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.59 K)
  nose potential ES     =        -0.003126
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0778: real time      0.0778
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0107: real time      0.0107
     LOOP+:  cpu time      1.3873: real time      1.3910


--------------------------------------- Ionic step      122  -------------------------------------------




--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0778
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1299: real time      0.1302
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4377: real time      0.4382

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3870186E-05  (-0.1458403E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.54031E-04    rms(broyden)= 0.53979E-04
  rms(prec ) = 0.72953E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134676
  -Hartree energ DENC   =       -25.72691106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765752
  PAW double counting   =        17.68613764      -17.72604766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71757491
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170527 eV

  energy without entropy =       -6.63170527  energy(sigma->0) =       -6.63170527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0573
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1736: real time      0.1737

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4322224E-07  (-0.4054069E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134676
  -Hartree energ DENC   =       -25.72688087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765494
  PAW double counting   =        17.68613195      -17.72604192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71760260
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170532 eV

  energy without entropy =       -6.63170532  energy(sigma->0) =       -6.63170532


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1654
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3912     alpha+bet : -0.0552

 val. band max:       -9.8588013024   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1671726138   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6916286887
 Fermi energy:        -9.7835212383

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1672      0.00000
      3       0.0117      0.00000
      4       0.9133      0.00000
      5       0.9208      0.00000
      6       1.3515      0.00000
      7       1.3638      0.00000
      8       1.4054      0.00000
      9       1.8149      0.00000
     10       2.2617      0.00000
     11       2.2747      0.00000
     12       2.6738      0.00000
     13       2.6984      0.00000
     14       2.7327      0.00000
     15       2.8474      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  -0.005   0.004  -0.001
 -4.032  -6.861  -0.009   0.008  -0.003
 -0.005  -0.009  -0.335  -0.006   0.002
  0.004   0.008  -0.006  -0.337  -0.002
 -0.001  -0.003   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.211  -0.176   0.058
 -0.390   0.057  -0.031   0.026  -0.009
  0.211  -0.031   0.017  -0.014   0.005
 -0.176   0.026  -0.014   0.012  -0.004
  0.058  -0.009   0.005  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1490: real time      0.1490
    FORLOC:  cpu time      0.0098: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1219: real time      0.1219
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.01029     6.88093     3.92071     2.62081    -7.94309    -2.18043
  Hartree     7.83921     9.16433     8.72314     0.38280    -1.16014    -0.31849
  E(xc)      -5.71470    -5.59468    -5.63465     0.03562    -0.10797    -0.02964
  Local     -14.94616   -22.23433   -19.80780    -2.13445     6.46896     1.77582
  n-local    -4.85687    -5.20933    -5.09194    -0.10465     0.31716     0.08707
  augment     0.24283     0.22331     0.22979    -0.00581     0.01761     0.00484
  Kinetic    19.31943    15.51443    16.78129    -1.12942     3.42314     0.93962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11680    -1.24561    -0.86971    -0.33510     1.01567     0.27880
  in kB      -0.18714    -1.99568    -1.39343    -0.53688     1.62729     0.44668
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.185      -1.964      -1.339      -0.528       1.669       0.458

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.383E+01 0.139E+02 -.116E+02   -.410E+01 -.150E+02 0.124E+02   0.802E+00 0.292E+01 -.243E+01   -.286E-04 -.105E-03 0.764E-04
   -.383E+01 -.139E+02 0.116E+02   0.410E+01 0.150E+02 -.124E+02   -.802E+00 -.292E+01 0.243E+01   -.318E-04 -.116E-03 0.930E-04
 -----------------------------------------------------------------------------------------------
   0.854E-04 0.302E-03 -.243E-03   0.000E+00 0.000E+00 0.000E+00   0.758E-05 0.239E-04 -.192E-04   -.604E-04 -.221E-03 0.169E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91225      4.68032      5.26596         0.524696      1.911238     -1.590012
      5.08775      5.31968      4.73404        -0.524663     -1.911133      1.589920
 -----------------------------------------------------------------------------------
    total drift:                                0.000033      0.000105     -0.000093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170532 eV

  energy  without entropy=       -6.63170532  energy(sigma->0) =       -6.63170532
 d Force = 0.1007191E-05[-0.396E-03, 0.398E-03]  d Energy = 0.3456491E-05-0.245E-05
 d Force = 0.3390422E-05[ 0.310E-02,-0.310E-02]  d Ewald  = 0.3391561E-05-0.114E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631705  see above
  kinetic energy EKIN   =         0.027508
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.22 K)
  nose potential ES     =        -0.003176
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0771: real time      0.0771
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.3741: real time      1.3779


--------------------------------------- Ionic step      123  -------------------------------------------




--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0774
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1322: real time      0.1322
    MIXING:  cpu time      0.1199: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4385: real time      0.4387

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6573500E-06  (-0.1613930E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.48991E-04    rms(broyden)= 0.48929E-04
  rms(prec ) = 0.81867E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134409
  -Hartree energ DENC   =       -25.72718864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766605
  PAW double counting   =        17.68690431      -17.72681381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71730437
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170593 eV

  energy without entropy =       -6.63170593  energy(sigma->0) =       -6.63170593


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1800: real time      0.1801

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1073084E-06  (-0.3649479E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134409
  -Hartree energ DENC   =       -25.72715226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766630
  PAW double counting   =        17.68694692      -17.72685659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71734094
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170604 eV

  energy without entropy =       -6.63170604  energy(sigma->0) =       -6.63170604


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1650
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.3928     alpha+bet : -0.0552

 val. band max:       -9.8586704682   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697148761   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6889555921
 Fermi energy:        -9.7834132276

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1697      0.00000
      3       0.0103      0.00000
      4       0.9117      0.00000
      5       0.9202      0.00000
      6       1.3466      0.00000
      7       1.3582      0.00000
      8       1.4047      0.00000
      9       1.8130      0.00000
     10       2.2662      0.00000
     11       2.2751      0.00000
     12       2.6717      0.00000
     13       2.6965      0.00000
     14       2.7353      0.00000
     15       2.8464      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  -0.005   0.004  -0.001
 -4.032  -6.861  -0.009   0.008  -0.003
 -0.005  -0.009  -0.335  -0.006   0.002
  0.004   0.008  -0.006  -0.337  -0.002
 -0.001  -0.003   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.208  -0.180   0.057
 -0.390   0.057  -0.031   0.026  -0.008
  0.208  -0.031   0.016  -0.014   0.004
 -0.180   0.026  -0.014   0.012  -0.004
  0.057  -0.008   0.004  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1525: real time      0.1528
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1131
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.03245     6.58367     4.24012     2.54023    -8.00478    -2.19774
  Hartree     7.83588     9.11999     8.77071     0.37103    -1.16914    -0.32101
  E(xc)      -5.71501    -5.59871    -5.63035     0.03453    -0.10881    -0.02987
  Local     -14.92797   -21.99062   -20.06958    -2.06883     6.51919     1.78991
  n-local    -4.85598    -5.19753    -5.10459    -0.10143     0.31963     0.08776
  augment     0.24288     0.22398     0.22907    -0.00563     0.01775     0.00488
  Kinetic    19.32884    15.64159    16.64452    -1.09469     3.44972     0.94709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11405    -1.20789    -0.91036    -0.32479     1.02355     0.28101
  in kB      -0.18273    -1.93526    -1.45856    -0.52037     1.63991     0.45022
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.180      -1.902      -1.406      -0.511       1.682       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
 -----------------------------------------------------------------------------------------------
   0.377E+01 0.137E+02 -.119E+02   -.404E+01 -.147E+02 0.127E+02   0.790E+00 0.288E+01 -.249E+01   0.310E-04 0.109E-03 -.938E-04
   -.377E+01 -.137E+02 0.119E+02   0.404E+01 0.147E+02 -.127E+02   -.790E+00 -.288E+01 0.249E+01   0.222E-04 0.767E-04 -.711E-04
 -----------------------------------------------------------------------------------------------
   -.711E-04 -.253E-03 0.221E-03   0.000E+00 0.000E+00 0.000E+00   -.587E-05 -.198E-04 0.187E-04   0.531E-04 0.186E-03 -.165E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91360      4.68530      5.27226         0.516584      1.881294     -1.627611
      5.08640      5.31470      4.72774        -0.516608     -1.881381      1.627686
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024     -0.000087      0.000075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170604 eV

  energy  without entropy=       -6.63170604  energy(sigma->0) =       -6.63170604
 d Force = 0.6595292E-06[-0.397E-03, 0.398E-03]  d Energy = 0.7214362E-06-0.619E-07
 d Force = 0.2652412E-05[ 0.311E-02,-0.310E-02]  d Ewald  = 0.2663174E-05-0.108E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.027533
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.50 K)
  nose potential ES     =        -0.003199
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3834: real time      1.3854


--------------------------------------- Ionic step      124  -------------------------------------------




--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0783
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1305: real time      0.1308
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4395: real time      0.4416

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1715664E-07  (-0.1595937E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.54225E-04    rms(broyden)= 0.54170E-04
  rms(prec ) = 0.87864E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134220
  -Hartree energ DENC   =       -25.72721507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767160
  PAW double counting   =        17.68778482      -17.72769451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71728138
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170591 eV

  energy without entropy =       -6.63170591  energy(sigma->0) =       -6.63170591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1809

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1674483E-06  (-0.2071904E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134220
  -Hartree energ DENC   =       -25.72715201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766767
  PAW double counting   =        17.68781457      -17.72772425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71734070
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170608 eV

  energy without entropy =       -6.63170608  energy(sigma->0) =       -6.63170608


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1650       2 -41.1653
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.3936     alpha+bet : -0.0552

 val. band max:       -9.8586703512   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1704427248   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6882276264
 Fermi energy:        -9.7834168846

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1704      0.00000
      3       0.0100      0.00000
      4       0.9113      0.00000
      5       0.9210      0.00000
      6       1.3441      0.00000
      7       1.3596      0.00000
      8       1.4045      0.00000
      9       1.8103      0.00000
     10       2.2658      0.00000
     11       2.2729      0.00000
     12       2.6701      0.00000
     13       2.6948      0.00000
     14       2.7365      0.00000
     15       2.8449      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  -0.005   0.004  -0.001
 -4.032  -6.861  -0.009   0.008  -0.003
 -0.005  -0.009  -0.336  -0.006   0.002
  0.004   0.008  -0.006  -0.337  -0.002
 -0.001  -0.003   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.204  -0.184   0.056
 -0.390   0.057  -0.030   0.027  -0.008
  0.204  -0.030   0.016  -0.014   0.004
 -0.184   0.027  -0.014   0.013  -0.004
  0.056  -0.008   0.004  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1527: real time      0.1527
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1244: real time      0.1246
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.05477     6.28428     4.56183     2.45906    -8.05471    -2.21184
  Hartree     7.83255     9.07536     8.81866     0.35918    -1.17644    -0.32307
  E(xc)      -5.71531    -5.60275    -5.62601     0.03343    -0.10949    -0.03006
  Local     -14.90967   -21.74521   -20.33329    -2.00272     6.55985     1.80139
  n-local    -4.85509    -5.18565    -5.11735    -0.09819     0.32162     0.08832
  augment     0.24294     0.22464     0.22836    -0.00546     0.01787     0.00491
  Kinetic    19.33839    15.76971    16.50684    -1.05971     3.47124     0.95316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11122    -1.16987    -0.95122    -0.31441     1.02994     0.28281
  in kB      -0.17820    -1.87433    -1.52402    -0.50375     1.65014     0.45311
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.176      -1.840      -1.473      -0.494       1.692       0.465

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.371E+01 0.135E+02 -.121E+02   -.398E+01 -.145E+02 0.130E+02   0.777E+00 0.283E+01 -.255E+01   -.242E-04 -.831E-04 0.776E-04
   -.371E+01 -.135E+02 0.121E+02   0.398E+01 0.145E+02 -.130E+02   -.777E+00 -.283E+01 0.255E+01   -.338E-04 -.120E-03 0.958E-04
 -----------------------------------------------------------------------------------------------
   0.782E-04 0.280E-03 -.241E-03   0.000E+00 0.000E+00 0.000E+00   0.702E-05 0.237E-04 -.175E-04   -.581E-04 -.204E-03 0.173E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91499      4.69040      5.27847         0.508347      1.850849     -1.664781
      5.08501      5.30960      4.72153        -0.508320     -1.850749      1.664696
 -----------------------------------------------------------------------------------
    total drift:                                0.000027      0.000100     -0.000085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170608 eV

  energy  without entropy=       -6.63170608  energy(sigma->0) =       -6.63170608
 d Force = 0.2343138E-06[-0.397E-03, 0.398E-03]  d Energy = 0.4298324E-07 0.191E-06
 d Force = 0.1890055E-05[ 0.311E-02,-0.311E-02]  d Ewald  = 0.1890930E-05-0.874E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1588


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.027528
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.45 K)
  nose potential ES     =        -0.003194
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0764: real time      0.0764
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0099: real time      0.0100
     LOOP+:  cpu time      1.3882: real time      1.3921


--------------------------------------- Ionic step      125  -------------------------------------------




--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0771
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1285: real time      0.1285
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4376: real time      0.4379

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8218452E-07  (-0.1583012E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.61164E-04    rms(broyden)= 0.61116E-04
  rms(prec ) = 0.81892E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134109
  -Hartree energ DENC   =       -25.72683280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765321
  PAW double counting   =        17.68867038      -17.72858024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764389
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170583 eV

  energy without entropy =       -6.63170583  energy(sigma->0) =       -6.63170583


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1802: real time      0.1805

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1453478E-06  (-0.2619977E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134109
  -Hartree energ DENC   =       -25.72681081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765107
  PAW double counting   =        17.68866937      -17.72857919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766393
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170598 eV

  energy without entropy =       -6.63170598  energy(sigma->0) =       -6.63170598


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1651
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3963     alpha+bet : -0.0552

 val. band max:       -9.8588319646   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712360411   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6875959235
 Fermi energy:        -9.7835886887

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1712      0.00000
      3       0.0109      0.00000
      4       0.9122      0.00000
      5       0.9226      0.00000
      6       1.3447      0.00000
      7       1.3614      0.00000
      8       1.4017      0.00000
      9       1.8020      0.00000
     10       2.2585      0.00000
     11       2.2655      0.00000
     12       2.6678      0.00000
     13       2.6929      0.00000
     14       2.7351      0.00000
     15       2.8334      0.00000
     16       2.8583      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.004  -0.001
 -4.032  -6.861  -0.009   0.008  -0.002
 -0.004  -0.009  -0.336  -0.006   0.002
  0.004   0.008  -0.006  -0.337  -0.002
 -0.001  -0.002   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.201  -0.188   0.055
 -0.390   0.057  -0.030   0.028  -0.008
  0.201  -0.030   0.015  -0.014   0.004
 -0.188   0.028  -0.014   0.013  -0.004
  0.055  -0.008   0.004  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1516: real time      0.1534
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1216: real time      0.1217
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.07722     5.98338     4.88519     2.37744    -8.09277    -2.22268
  Hartree     7.82925     9.03056     8.86689     0.34726    -1.18200    -0.32466
  E(xc)      -5.71559    -5.60679    -5.62162     0.03232    -0.11001    -0.03021
  Local     -14.89130   -21.49861   -20.59840    -1.93626     6.59087     1.81023
  n-local    -4.85422    -5.17373    -5.13018    -0.09493     0.32314     0.08875
  augment     0.24299     0.22530     0.22765    -0.00528     0.01794     0.00493
  Kinetic    19.34810    15.89857    16.36854    -1.02454     3.48766     0.95784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10826    -1.13158    -0.99219    -0.30399     1.03483     0.28420
  in kB      -0.17345    -1.81298    -1.58967    -0.48705     1.65798     0.45534
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.171      -1.777      -1.540      -0.477       1.700       0.467

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.365E+01 0.133E+02 -.124E+02   -.391E+01 -.142E+02 0.133E+02   0.764E+00 0.278E+01 -.260E+01   0.314E-04 0.117E-03 -.956E-04
   -.365E+01 -.133E+02 0.124E+02   0.391E+01 0.142E+02 -.133E+02   -.764E+00 -.278E+01 0.260E+01   0.304E-04 0.110E-03 -.105E-03
 -----------------------------------------------------------------------------------------------
   -.852E-04 -.308E-03 0.294E-03   0.000E+00 0.000E+00 0.000E+00   -.631E-05 -.227E-04 0.244E-04   0.618E-04 0.227E-03 -.201E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91640      4.69561      5.28457         0.499880      1.819590     -1.701154
      5.08360      5.30439      4.71543        -0.499909     -1.819693      1.701270
 -----------------------------------------------------------------------------------
    total drift:                               -0.000030     -0.000103      0.000117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170598 eV

  energy  without entropy=       -6.63170598  energy(sigma->0) =       -6.63170598
 d Force = 0.4060629E-07[-0.397E-03, 0.397E-03]  d Energy =-0.1042850E-06 0.145E-06
 d Force = 0.1109514E-05[ 0.311E-02,-0.310E-02]  d Ewald  = 0.1110248E-05-0.734E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1593: real time      0.1594


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.027493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.04 K)
  nose potential ES     =        -0.003161
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3861: real time      1.3898


--------------------------------------- Ionic step      126  -------------------------------------------




--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0782
    SETDIJ:  cpu time      0.0660: real time      0.0662
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1250: real time      0.1250
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4345: real time      0.4349

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5476339E-05  (-0.1474800E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.55191E-04    rms(broyden)= 0.55132E-04
  rms(prec ) = 0.83702E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134078
  -Hartree energ DENC   =       -25.72633046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763648
  PAW double counting   =        17.68936444      -17.72927493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71812308
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170035 eV

  energy without entropy =       -6.63170035  energy(sigma->0) =       -6.63170035


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0568
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0587: real time      0.0587
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1331: real time      0.1332
    MIXING:  cpu time      0.1241: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4383: real time      0.4384

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1004244E-05  (-0.4021000E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.30976E-04    rms(broyden)= 0.30972E-04
  rms(prec ) = 0.55157E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1023
  2.1023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134078
  -Hartree energ DENC   =       -25.72636101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763534
  PAW double counting   =        17.68932355      -17.72923389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71809256
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170136 eV

  energy without entropy =       -6.63170136  energy(sigma->0) =       -6.63170136


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0433: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1246: real time      0.1247
    MIXING:  cpu time      0.1224: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4128: real time      0.4150

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1841591E-05  (-0.2469456E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.10884E-04    rms(broyden)= 0.10882E-04
  rms(prec ) = 0.32126E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4001
  1.2964  1.5039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134078
  -Hartree energ DENC   =       -25.72647474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764121
  PAW double counting   =        17.68928910      -17.72919950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71798647
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170320 eV

  energy without entropy =       -6.63170320  energy(sigma->0) =       -6.63170320


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1732: real time      0.1733

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5831220E-06  (-0.2526370E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134078
  -Hartree energ DENC   =       -25.72650919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764255
  PAW double counting   =        17.68926566      -17.72917606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795394
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170378 eV

  energy without entropy =       -6.63170378  energy(sigma->0) =       -6.63170378


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4272     alpha+bet : -0.0552

 val. band max:       -9.8589769712   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1940767813   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6649001899
 Fermi energy:        -9.7838887261

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1941      0.00000
      3       0.0112      0.00000
      4       0.9051      0.00000
      5       0.9133      0.00000
      6       1.3220      0.00000
      7       1.3404      0.00000
      8       1.3548      0.00000
      9       1.7582      0.00000
     10       2.2020      0.00000
     11       2.2104      0.00000
     12       2.6505      0.00000
     13       2.6737      0.00000
     14       2.7114      0.00000
     15       2.8162      0.00000
     16       2.8320      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.004  -0.001
 -4.032  -6.861  -0.009   0.009  -0.002
 -0.004  -0.009  -0.336  -0.006   0.002
  0.004   0.009  -0.006  -0.336  -0.002
 -0.001  -0.002   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.197  -0.192   0.054
 -0.390   0.057  -0.029   0.028  -0.008
  0.197  -0.029   0.015  -0.014   0.004
 -0.192   0.028  -0.014   0.014  -0.004
  0.054  -0.008   0.004  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1445: real time      0.1445
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1255: real time      0.1258
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.09976     5.68156     5.20954     2.29556    -8.11892    -2.23026
  Hartree     7.82592     8.98563     8.91528     0.33530    -1.18583    -0.32576
  E(xc)      -5.71589    -5.61086    -5.61723     0.03120    -0.11037    -0.03032
  Local     -14.87286   -21.25125   -20.86434    -1.86958     6.61219     1.81640
  n-local    -4.85333    -5.16178    -5.14306    -0.09166     0.32419     0.08906
  augment     0.24304     0.22595     0.22695    -0.00510     0.01800     0.00495
  Kinetic    19.35784    16.02782    16.22982    -0.98925     3.49894     0.96111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10529    -1.09320    -1.03329    -0.29353     1.03819     0.28518
  in kB      -0.16869    -1.75150    -1.65552    -0.47029     1.66337     0.45691
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.166      -1.714      -1.608      -0.460       1.706       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
 -----------------------------------------------------------------------------------------------
   0.358E+01 0.130E+02 -.127E+02   -.384E+01 -.140E+02 0.136E+02   0.751E+00 0.273E+01 -.266E+01   -.285E-05 -.973E-05 0.116E-04
   -.358E+01 -.130E+02 0.127E+02   0.384E+01 0.140E+02 -.136E+02   -.751E+00 -.273E+01 0.266E+01   0.963E-06 0.324E-05 -.545E-05
 -----------------------------------------------------------------------------------------------
   0.107E-05 0.331E-05 -.321E-05   0.000E+00 0.000E+00 0.000E+00   0.262E-06 0.863E-06 -.116E-05   -.188E-05 -.649E-05 0.613E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91785      4.70092      5.29057         0.491280      1.787883     -1.737046
      5.08215      5.29908      4.70943        -0.491281     -1.787885      1.737048
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170378 eV

  energy  without entropy=       -6.63170378  energy(sigma->0) =       -6.63170378
 d Force = 0.1476241E-06[-0.396E-03, 0.396E-03]  d Energy =-0.2192729E-05 0.234E-05
 d Force = 0.3169527E-06[ 0.310E-02,-0.310E-02]  d Ewald  = 0.3175445E-06-0.592E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1591: real time      0.1591


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631704  see above
  kinetic energy EKIN   =         0.027430
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.31 K)
  nose potential ES     =        -0.003102
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0770: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      2.2213: real time      2.2257


--------------------------------------- Ionic step      127  -------------------------------------------




--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0774
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1255: real time      0.1255
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4343: real time      0.4345

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2234600E-05  (-0.1239032E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.27493E-04    rms(broyden)= 0.27422E-04
  rms(prec ) = 0.43547E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134126
  -Hartree energ DENC   =       -25.72684519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765965
  PAW double counting   =        17.68914395      -17.72905439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71763713
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170543 eV

  energy without entropy =       -6.63170543  energy(sigma->0) =       -6.63170543


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1804: real time      0.1807

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2826239E-06  (-0.2844015E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134126
  -Hartree energ DENC   =       -25.72681844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765622
  PAW double counting   =        17.68916403      -17.72907432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170572 eV

  energy without entropy =       -6.63170572  energy(sigma->0) =       -6.63170572


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4007     alpha+bet : -0.0552

 val. band max:       -9.8588304464   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1750299617   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6838004846
 Fermi energy:        -9.7835723791

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1750      0.00000
      3       0.0118      0.00000
      4       0.9099      0.00000
      5       0.9191      0.00000
      6       1.3405      0.00000
      7       1.3544      0.00000
      8       1.3993      0.00000
      9       1.7978      0.00000
     10       2.2450      0.00000
     11       2.2651      0.00000
     12       2.6685      0.00000
     13       2.6920      0.00000
     14       2.7275      0.00000
     15       2.8240      0.00000
     16       2.8608      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.004  -0.001
 -4.032  -6.861  -0.009   0.009  -0.002
 -0.004  -0.009  -0.336  -0.006   0.002
  0.004   0.009  -0.006  -0.336  -0.002
 -0.001  -0.002   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.194  -0.196   0.053
 -0.390   0.057  -0.028   0.029  -0.008
  0.194  -0.028   0.014  -0.014   0.004
 -0.196   0.029  -0.014   0.014  -0.004
  0.053  -0.008   0.004  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1501: real time      0.1502
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1239: real time      0.1256
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.12234     5.37942     5.53426     2.21355    -8.13315    -2.23457
  Hartree     7.82253     8.94055     8.96362     0.32332    -1.18790    -0.32639
  E(xc)      -5.71621    -5.61496    -5.61286     0.03009    -0.11056    -0.03037
  Local     -14.85432   -21.00353   -21.13045    -1.80279     6.62375     1.81990
  n-local    -4.85242    -5.14978    -5.15592    -0.08839     0.32475     0.08923
  augment     0.24310     0.22659     0.22626    -0.00492     0.01803     0.00496
  Kinetic    19.36740    16.15703    16.09079    -0.95391     3.50506     0.96296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10253    -1.05494    -1.07456    -0.28304     1.03998     0.28572
  in kB      -0.16426    -1.69020    -1.72164    -0.45348     1.66623     0.45778
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.161      -1.651      -1.676      -0.443       1.709       0.469

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.352E+01 0.128E+02 -.129E+02   -.377E+01 -.137E+02 0.139E+02   0.738E+00 0.268E+01 -.271E+01   0.161E-04 0.541E-04 -.684E-04
   -.352E+01 -.128E+02 0.129E+02   0.377E+01 0.137E+02 -.139E+02   -.738E+00 -.268E+01 0.271E+01   0.135E-04 0.485E-04 -.380E-04
 -----------------------------------------------------------------------------------------------
   -.386E-04 -.137E-03 0.146E-03   0.000E+00 0.000E+00 0.000E+00   -.317E-05 -.105E-04 0.144E-04   0.296E-04 0.103E-03 -.106E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91932      4.70634      5.29645         0.482460      1.755450     -1.772121
      5.08068      5.29366      4.70355        -0.482473     -1.755495      1.772175
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000045      0.000054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170572 eV

  energy  without entropy=       -6.63170572  energy(sigma->0) =       -6.63170572
 d Force = 0.3608082E-06[-0.395E-03, 0.395E-03]  d Energy = 0.1934102E-05-0.157E-05
 d Force =-0.4812852E-06[ 0.309E-02,-0.309E-02]  d Ewald  =-0.4808397E-06-0.446E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1581: real time      0.1581


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.027340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.26 K)
  nose potential ES     =        -0.003016
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0768: real time      0.0768
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3792: real time      1.3827


--------------------------------------- Ionic step      128  -------------------------------------------




--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0784
    SETDIJ:  cpu time      0.0663: real time      0.0666
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1237: real time      0.1237
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4348: real time      0.4352

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1923791E-06  (-0.1431575E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.28112E-04    rms(broyden)= 0.28027E-04
  rms(prec ) = 0.56128E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134254
  -Hartree energ DENC   =       -25.72690856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765273
  PAW double counting   =        17.68897874      -17.72888824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71756888
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170524 eV

  energy without entropy =       -6.63170524  energy(sigma->0) =       -6.63170524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0581
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1737: real time      0.1737

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4335387E-06  (-0.8421061E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134254
  -Hartree energ DENC   =       -25.72692667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765779
  PAW double counting   =        17.68900952      -17.72891934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71755594
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170568 eV

  energy without entropy =       -6.63170568  energy(sigma->0) =       -6.63170568


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4011     alpha+bet : -0.0552

 val. band max:       -9.8587779682   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1761570844   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6826208838
 Fermi energy:        -9.7835462210

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1762      0.00000
      3       0.0115      0.00000
      4       0.9085      0.00000
      5       0.9188      0.00000
      6       1.3379      0.00000
      7       1.3504      0.00000
      8       1.4007      0.00000
      9       1.8001      0.00000
     10       2.2497      0.00000
     11       2.2667      0.00000
     12       2.6693      0.00000
     13       2.6927      0.00000
     14       2.7282      0.00000
     15       2.8219      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  -0.004   0.004  -0.001
 -4.032  -6.861  -0.009   0.009  -0.002
 -0.004  -0.009  -0.336  -0.006   0.002
  0.004   0.009  -0.006  -0.336  -0.002
 -0.001  -0.002   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.190  -0.200   0.052
 -0.390   0.057  -0.028   0.029  -0.008
  0.190  -0.028   0.014  -0.014   0.004
 -0.200   0.029  -0.014   0.015  -0.004
  0.052  -0.008   0.004  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1453: real time      0.1454
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0195
    STRESS:  cpu time      0.1141: real time      0.1141
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1211: real time      0.1214
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.14491     5.07755     5.85869     2.13160    -8.13548    -2.23562
  Hartree     7.81915     8.89556     9.01196     0.31135    -1.18824    -0.32654
  E(xc)      -5.71651    -5.61903    -5.60849     0.02898    -0.11059    -0.03039
  Local     -14.83581   -20.75609   -21.39637    -1.73604     6.62564     1.82075
  n-local    -4.85152    -5.13781    -5.16879    -0.08512     0.32485     0.08927
  augment     0.24315     0.22724     0.22556    -0.00473     0.01804     0.00497
  Kinetic    19.37704    16.28618    15.95194    -0.91859     3.50606     0.96342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09967    -1.01665    -1.11575    -0.27256     1.04028     0.28586
  in kB      -0.15968    -1.62886    -1.78763    -0.43669     1.66672     0.45799
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.157      -1.588      -1.744      -0.426       1.709       0.469

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.345E+01 0.126E+02 -.132E+02   -.370E+01 -.135E+02 0.141E+02   0.724E+00 0.263E+01 -.276E+01   -.121E-04 -.500E-04 0.382E-04
   -.345E+01 -.126E+02 0.132E+02   0.370E+01 0.135E+02 -.141E+02   -.724E+00 -.263E+01 0.276E+01   -.124E-04 -.437E-04 0.656E-04
 -----------------------------------------------------------------------------------------------
   0.345E-04 0.129E-03 -.136E-03   0.000E+00 0.000E+00 0.000E+00   0.264E-05 0.105E-04 -.124E-04   -.245E-04 -.937E-04 0.104E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92082      4.71186      5.30221         0.473495      1.722560     -1.806610
      5.07918      5.28814      4.69779        -0.473482     -1.722514      1.806566
 -----------------------------------------------------------------------------------
    total drift:                                0.000013      0.000046     -0.000045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170568 eV

  energy  without entropy=       -6.63170568  energy(sigma->0) =       -6.63170568
 d Force = 0.5429709E-06[-0.393E-03, 0.394E-03]  d Energy =-0.4146423E-07 0.584E-06
 d Force =-0.1278897E-05[ 0.308E-02,-0.308E-02]  d Ewald  =-0.1278602E-05-0.296E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.027224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.92 K)
  nose potential ES     =        -0.002906
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3645: real time      1.3666


--------------------------------------- Ionic step      129  -------------------------------------------




--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1310: real time      0.1328
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4403: real time      0.4422

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2375204E-05  (-0.1516596E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.42130E-04    rms(broyden)= 0.42077E-04
  rms(prec ) = 0.65472E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134460
  -Hartree energ DENC   =       -25.72707393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766979
  PAW double counting   =        17.68851028      -17.72842051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71742428
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170762 eV

  energy without entropy =       -6.63170762  energy(sigma->0) =       -6.63170762


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0569
    SETDIJ:  cpu time      0.0661: real time      0.0663
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1664: real time      0.1668

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1621360E-06  (-0.1917723E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134460
  -Hartree energ DENC   =       -25.72701766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766480
  PAW double counting   =        17.68850227      -17.72841236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71747586
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170778 eV

  energy without entropy =       -6.63170778  energy(sigma->0) =       -6.63170778


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1651
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3953     alpha+bet : -0.0552

 val. band max:       -9.8587379297   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1710311654   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6877067643
 Fermi energy:        -9.7834844451

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1710      0.00000
      3       0.0112      0.00000
      4       0.9108      0.00000
      5       0.9212      0.00000
      6       1.3456      0.00000
      7       1.3562      0.00000
      8       1.4040      0.00000
      9       1.8076      0.00000
     10       2.2603      0.00000
     11       2.2725      0.00000
     12       2.6718      0.00000
     13       2.6951      0.00000
     14       2.7337      0.00000
     15       2.8340      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  -0.004   0.005  -0.001
 -4.032  -6.861  -0.008   0.009  -0.002
 -0.004  -0.008  -0.337  -0.006   0.002
  0.005   0.009  -0.006  -0.336  -0.002
 -0.001  -0.002   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.187  -0.203   0.051
 -0.390   0.057  -0.027   0.030  -0.008
  0.187  -0.027   0.013  -0.014   0.004
 -0.203   0.030  -0.014   0.016  -0.004
  0.051  -0.008   0.004  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1499: real time      0.1500
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1239: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.16742     4.77654     6.18223     2.04985    -8.12598    -2.23342
  Hartree     7.81578     8.85068     9.06017     0.29941    -1.18685    -0.32622
  E(xc)      -5.71683    -5.62310    -5.60413     0.02786    -0.11046    -0.03036
  Local     -14.81734   -20.50932   -21.66157    -1.66946     6.61790     1.81896
  n-local    -4.85062    -5.12587    -5.18161    -0.08185     0.32447     0.08918
  augment     0.24321     0.22789     0.22486    -0.00455     0.01802     0.00496
  Kinetic    19.38664    16.41497    15.81345    -0.88336     3.50196     0.96247
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09684    -0.97846    -1.15686    -0.26210     1.03906     0.28557
  in kB      -0.15515    -1.56767    -1.85350    -0.41993     1.66476     0.45753
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.152      -1.526      -1.811      -0.409       1.707       0.469

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.339E+01 0.123E+02 -.134E+02   -.363E+01 -.132E+02 0.144E+02   0.710E+00 0.258E+01 -.281E+01   0.241E-04 0.832E-04 -.956E-04
   -.339E+01 -.123E+02 0.134E+02   0.363E+01 0.132E+02 -.144E+02   -.710E+00 -.258E+01 0.281E+01   0.169E-04 0.613E-04 -.551E-04
 -----------------------------------------------------------------------------------------------
   -.513E-04 -.186E-03 0.220E-03   0.000E+00 0.000E+00 0.000E+00   -.356E-05 -.127E-04 0.198E-04   0.410E-04 0.144E-03 -.151E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92235      4.71746      5.30784         0.464341      1.689008     -1.840271
      5.07765      5.28254      4.69216        -0.464355     -1.689061      1.840360
 -----------------------------------------------------------------------------------
    total drift:                               -0.000014     -0.000054      0.000089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170778 eV

  energy  without entropy=       -6.63170778  energy(sigma->0) =       -6.63170778
 d Force = 0.4655464E-06[-0.391E-03, 0.392E-03]  d Energy = 0.2103801E-05-0.164E-05
 d Force =-0.2069756E-05[ 0.306E-02,-0.307E-02]  d Ewald  =-0.2069604E-05-0.152E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.027085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.31 K)
  nose potential ES     =        -0.002773
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0818: real time      0.0821
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3754: real time      1.3793


--------------------------------------- Ionic step      130  -------------------------------------------




--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0786
    SETDIJ:  cpu time      0.0661: real time      0.0664
     EDDAV:  cpu time      0.0431: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1266: real time      0.1266
    MIXING:  cpu time      0.1223: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4369: real time      0.4373

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9192331E-06  (-0.1705585E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.47143E-04    rms(broyden)= 0.47096E-04
  rms(prec ) = 0.65143E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134745
  -Hartree energ DENC   =       -25.72690169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765433
  PAW double counting   =        17.68780565      -17.72771535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71758536
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170854 eV

  energy without entropy =       -6.63170854  energy(sigma->0) =       -6.63170854


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0585: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1813: real time      0.1814

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5893946E-07  (-0.1646228E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79134745
  -Hartree energ DENC   =       -25.72688510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765400
  PAW double counting   =        17.68783448      -17.72774428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71760157
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170859 eV

  energy without entropy =       -6.63170859  energy(sigma->0) =       -6.63170859


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1654
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3919     alpha+bet : -0.0552

 val. band max:       -9.8588007862   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679195364   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6908812498
 Fermi energy:        -9.7835256794

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1679      0.00000
      3       0.0108      0.00000
      4       0.9131      0.00000
      5       0.9235      0.00000
      6       1.3483      0.00000
      7       1.3650      0.00000
      8       1.4052      0.00000
      9       1.8102      0.00000
     10       2.2644      0.00000
     11       2.2720      0.00000
     12       2.6718      0.00000
     13       2.6947      0.00000
     14       2.7380      0.00000
     15       2.8441      0.00000
     16       2.8638      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.005  -0.001
 -4.032  -6.861  -0.008   0.009  -0.002
 -0.004  -0.008  -0.337  -0.006   0.002
  0.005   0.009  -0.006  -0.335  -0.002
 -0.001  -0.002   0.002  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.183  -0.207   0.050
 -0.390   0.057  -0.027   0.030  -0.007
  0.183  -0.027   0.013  -0.014   0.003
 -0.207   0.030  -0.014   0.016  -0.004
  0.050  -0.007   0.003  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1448: real time      0.1448
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1142: real time      0.1159
    FORHAR:  cpu time      0.0167: real time      0.0170
    MIXING:  cpu time      0.1220: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.18985     4.47694     6.50426     1.96846    -8.10477    -2.22800
  Hartree     7.81245     8.80604     9.10819     0.28752    -1.18375    -0.32543
  E(xc)      -5.71712    -5.62713    -5.59977     0.02676    -0.11017    -0.03028
  Local     -14.79897   -20.26375   -21.92557    -1.60318     6.60064     1.81454
  n-local    -4.84973    -5.11400    -5.19439    -0.07860     0.32362     0.08896
  augment     0.24326     0.22855     0.22414    -0.00437     0.01798     0.00494
  Kinetic    19.39629    16.54324    15.67564    -0.84828     3.49283     0.96014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09392    -0.94037    -1.19776    -0.25170     1.03637     0.28487
  in kB      -0.15048    -1.50664    -1.91902    -0.40326     1.66045     0.45642
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.147      -1.464      -1.879      -0.392       1.702       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
 -----------------------------------------------------------------------------------------------
   0.332E+01 0.121E+02 -.137E+02   -.356E+01 -.129E+02 0.147E+02   0.696E+00 0.253E+01 -.286E+01   -.211E-04 -.737E-04 0.869E-04
   -.332E+01 -.121E+02 0.137E+02   0.356E+01 0.129E+02 -.147E+02   -.696E+00 -.253E+01 0.286E+01   -.225E-04 -.803E-04 0.837E-04
 -----------------------------------------------------------------------------------------------
   0.588E-04 0.213E-03 -.243E-03   0.000E+00 0.000E+00 0.000E+00   0.446E-05 0.160E-04 -.204E-04   -.436E-04 -.154E-03 0.171E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92390      4.72315      5.31335         0.455087      1.655086     -1.873368
      5.07610      5.27685      4.68665        -0.455067     -1.655011      1.873275
 -----------------------------------------------------------------------------------
    total drift:                                0.000020      0.000075     -0.000093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170859 eV

  energy  without entropy=       -6.63170859  energy(sigma->0) =       -6.63170859
 d Force = 0.1586005E-06[-0.390E-03, 0.390E-03]  d Energy = 0.8160365E-06-0.657E-06
 d Force =-0.2847984E-05[ 0.304E-02,-0.305E-02]  d Ewald  =-0.2847976E-05-0.822E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631709  see above
  kinetic energy EKIN   =         0.026926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.46 K)
  nose potential ES     =        -0.002620
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
    WAVPRE:  cpu time      0.0822: real time      0.0822
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3827: real time      1.3864


--------------------------------------- Ionic step      131  -------------------------------------------




--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0783
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1282: real time      0.1282
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4423: real time      0.4425

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4385686E-05  (-0.1696786E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.40581E-04    rms(broyden)= 0.40517E-04
  rms(prec ) = 0.65987E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135106
  -Hartree energ DENC   =       -25.72668992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765055
  PAW double counting   =        17.68713781      -17.72704800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779208
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170415 eV

  energy without entropy =       -6.63170415  energy(sigma->0) =       -6.63170415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0578
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1810: real time      0.1815

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6928046E-06  (-0.7352075E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135106
  -Hartree energ DENC   =       -25.72671034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765256
  PAW double counting   =        17.68714598      -17.72705618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777435
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170484 eV

  energy without entropy =       -6.63170484  energy(sigma->0) =       -6.63170484


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1653
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4142     alpha+bet : -0.0552

 val. band max:       -9.8588871763   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1857985683   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6730886080
 Fermi energy:        -9.7837630628

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1858      0.00000
      3       0.0106      0.00000
      4       0.9081      0.00000
      5       0.9184      0.00000
      6       1.3331      0.00000
      7       1.3496      0.00000
      8       1.3672      0.00000
      9       1.7821      0.00000
     10       2.2247      0.00000
     11       2.2335      0.00000
     12       2.6607      0.00000
     13       2.6831      0.00000
     14       2.7253      0.00000
     15       2.8164      0.00000
     16       2.8381      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.005  -0.001
 -4.032  -6.861  -0.008   0.009  -0.002
 -0.004  -0.008  -0.337  -0.006   0.001
  0.005   0.009  -0.006  -0.335  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.179  -0.210   0.049
 -0.390   0.057  -0.026   0.031  -0.007
  0.179  -0.026   0.012  -0.014   0.003
 -0.210   0.031  -0.014   0.017  -0.004
  0.049  -0.007   0.003  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1458: real time      0.1458
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1142: real time      0.1142
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.21214     4.17927     6.82422     1.88757    -8.07199    -2.21941
  Hartree     7.80915     8.76170     9.15591     0.27571    -1.17897    -0.32417
  E(xc)      -5.71741    -5.63115    -5.59545     0.02566    -0.10973    -0.03017
  Local     -14.78071   -20.01978   -22.18789    -1.53731     6.57395     1.80755
  n-local    -4.84885    -5.10221    -5.20709    -0.07537     0.32231     0.08862
  augment     0.24331     0.22920     0.22343    -0.00419     0.01791     0.00492
  Kinetic    19.40590    16.67070    15.53874    -0.81343     3.47871     0.95644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09101    -0.90252    -1.23839    -0.24136     1.03220     0.28378
  in kB      -0.14581    -1.44599    -1.98412    -0.38670     1.65376     0.45466
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.143      -1.402      -1.946      -0.375       1.695       0.466

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.325E+01 0.118E+02 -.139E+02   -.349E+01 -.127E+02 0.149E+02   0.681E+00 0.248E+01 -.291E+01   0.173E-04 0.689E-04 -.651E-04
   -.325E+01 -.118E+02 0.139E+02   0.349E+01 0.127E+02 -.149E+02   -.681E+00 -.248E+01 0.291E+01   0.161E-04 0.578E-04 -.913E-04
 -----------------------------------------------------------------------------------------------
   -.460E-04 -.175E-03 0.210E-03   0.000E+00 0.000E+00 0.000E+00   -.306E-05 -.141E-04 0.178E-04   0.334E-04 0.127E-03 -.156E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92547      4.72893      5.31873         0.445673      1.620531     -1.905507
      5.07453      5.27107      4.68127        -0.445688     -1.620593      1.905578
 -----------------------------------------------------------------------------------
    total drift:                               -0.000016     -0.000062      0.000072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170484 eV

  energy  without entropy=       -6.63170484  energy(sigma->0) =       -6.63170484
 d Force =-0.1117915E-06[-0.387E-03, 0.387E-03]  d Energy =-0.3751820E-05 0.364E-05
 d Force =-0.3608095E-05[ 0.302E-02,-0.303E-02]  d Ewald  =-0.3608225E-05 0.130E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1595: real time      0.1596


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631705  see above
  kinetic energy EKIN   =         0.026748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.40 K)
  nose potential ES     =        -0.002450
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0771: real time      0.0771
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3834: real time      1.3854


--------------------------------------- Ionic step      132  -------------------------------------------




--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0788
    SETDIJ:  cpu time      0.0663: real time      0.0681
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1281: real time      0.1281
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4377: real time      0.4398

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3948627E-05  (-0.1484094E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.38930E-04    rms(broyden)= 0.38867E-04
  rms(prec ) = 0.73247E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135542
  -Hartree energ DENC   =       -25.72649368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764873
  PAW double counting   =        17.68620746      -17.72611798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71798658
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170020 eV

  energy without entropy =       -6.63170020  energy(sigma->0) =       -6.63170020


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1244: real time      0.1244
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4267: real time      0.4269

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1221350E-05  (-0.2819142E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.22452E-04    rms(broyden)= 0.22447E-04
  rms(prec ) = 0.54875E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8740
  1.8740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135542
  -Hartree energ DENC   =       -25.72648261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764253
  PAW double counting   =        17.68615538      -17.72606561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71799296
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170142 eV

  energy without entropy =       -6.63170142  energy(sigma->0) =       -6.63170142


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0572
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1307: real time      0.1308
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4197: real time      0.4201

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2268735E-05  (-0.2054986E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.97260E-05    rms(broyden)= 0.97251E-05
  rms(prec ) = 0.37126E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4263
  1.1167  1.7360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135542
  -Hartree energ DENC   =       -25.72656576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764608
  PAW double counting   =        17.68615833      -17.72606863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791556
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170369 eV

  energy without entropy =       -6.63170369  energy(sigma->0) =       -6.63170369


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0506: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1268: real time      0.1268
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4223: real time      0.4225

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1221798E-05  (-0.5356036E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.74274E-05    rms(broyden)= 0.74273E-05
  rms(prec ) = 0.29360E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0377
  6.2403  1.1212  1.7517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135542
  -Hartree energ DENC   =       -25.72661089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764767
  PAW double counting   =        17.68613338      -17.72604370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787322
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170491 eV

  energy without entropy =       -6.63170491  energy(sigma->0) =       -6.63170491


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0664: real time      0.0666
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1269: real time      0.1269
    MIXING:  cpu time      0.1224: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4154: real time      0.4175

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3368943E-05  (-0.1202854E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.17338E-05    rms(broyden)= 0.17337E-05
  rms(prec ) = 0.22847E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0238
  8.1829  0.9567  1.4777  1.4777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135542
  -Hartree energ DENC   =       -25.72675936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765144
  PAW double counting   =        17.68603189      -17.72594210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773199
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170828 eV

  energy without entropy =       -6.63170828  energy(sigma->0) =       -6.63170828


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0506: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1727: real time      0.1728

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6797855E-08  (-0.1367439E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135542
  -Hartree energ DENC   =       -25.72675572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765081
  PAW double counting   =        17.68603091      -17.72594109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773504
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170829 eV

  energy without entropy =       -6.63170829  energy(sigma->0) =       -6.63170829


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3950     alpha+bet : -0.0552

 val. band max:       -9.8588675216   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697435282   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6891239935
 Fermi energy:        -9.7836096996

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1697      0.00000
      3       0.0115      0.00000
      4       0.9120      0.00000
      5       0.9207      0.00000
      6       1.3517      0.00000
      7       1.3625      0.00000
      8       1.4022      0.00000
      9       1.8052      0.00000
     10       2.2571      0.00000
     11       2.2670      0.00000
     12       2.6692      0.00000
     13       2.6904      0.00000
     14       2.7308      0.00000
     15       2.8470      0.00000
     16       2.8608      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.005  -0.001
 -4.032  -6.861  -0.008   0.010  -0.002
 -0.004  -0.008  -0.337  -0.006   0.001
  0.005   0.010  -0.006  -0.335  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.175  -0.214   0.048
 -0.390   0.057  -0.026   0.031  -0.007
  0.175  -0.026   0.012  -0.014   0.003
 -0.214   0.031  -0.014   0.017  -0.004
  0.048  -0.007   0.003  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1570: real time      0.1570
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1128: real time      0.1129
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1238: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.23426     3.88406     7.14156     1.80733    -8.02780    -2.20768
  Hartree     7.80585     8.71770     9.20319     0.26399    -1.17251    -0.32246
  E(xc)      -5.71771    -5.63513    -5.59116     0.02457    -0.10913    -0.03001
  Local     -14.76257   -19.77779   -22.44800    -1.47196     6.53796     1.79800
  n-local    -4.84797    -5.09050    -5.21968    -0.07217     0.32055     0.08815
  augment     0.24337     0.22987     0.22271    -0.00401     0.01781     0.00490
  Kinetic    19.41533    16.79700    15.40294    -0.77884     3.45967     0.95138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08822    -0.86505    -1.27870    -0.23109     1.02654     0.28228
  in kB      -0.14134    -1.38596    -2.04871    -0.37026     1.64470     0.45226
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.138      -1.340      -2.012      -0.358       1.685       0.463

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.318E+01 0.116E+02 -.141E+02   -.341E+01 -.124E+02 0.152E+02   0.667E+00 0.242E+01 -.296E+01   0.488E-06 0.243E-05 -.205E-05
   -.318E+01 -.116E+02 0.141E+02   0.341E+01 0.124E+02 -.152E+02   -.667E+00 -.242E+01 0.296E+01   -.705E-06 -.186E-05 0.325E-05
 -----------------------------------------------------------------------------------------------
   0.238E-06 -.213E-06 -.153E-05   0.000E+00 0.000E+00 0.000E+00   0.638E-07 -.984E-07 -.348E-06   -.217E-06 0.567E-06 0.120E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92707      4.73478      5.32398         0.436150      1.585577     -1.936931
      5.07293      5.26522      4.67602        -0.436150     -1.585577      1.936930
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170829 eV

  energy  without entropy=       -6.63170829  energy(sigma->0) =       -6.63170829
 d Force =-0.3792584E-06[-0.385E-03, 0.384E-03]  d Energy = 0.3446191E-05-0.383E-05
 d Force =-0.4345167E-05[ 0.300E-02,-0.301E-02]  d Ewald  =-0.4355260E-05 0.101E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1586: real time      0.1586


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.026557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.17 K)
  nose potential ES     =        -0.002264
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      3.0646: real time      3.0712


--------------------------------------- Ionic step      133  -------------------------------------------




--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0778
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1261: real time      0.1261
    MIXING:  cpu time      0.1203: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4344: real time      0.4346

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8836036E-05  (-0.1042851E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.27223E-04    rms(broyden)= 0.27167E-04
  rms(prec ) = 0.82348E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136047
  -Hartree energ DENC   =       -25.72694222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766165
  PAW double counting   =        17.68472754      -17.72463732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71755601
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169945 eV

  energy without entropy =       -6.63169945  energy(sigma->0) =       -6.63169945


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0659: real time      0.0661
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1350: real time      0.1350
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4302: real time      0.4307

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1213801E-05  (-0.4532616E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.20221E-04    rms(broyden)= 0.20217E-04
  rms(prec ) = 0.71007E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2111
  2.2111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136047
  -Hartree energ DENC   =       -25.72694983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766459
  PAW double counting   =        17.68477870      -17.72468867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71755234
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170066 eV

  energy without entropy =       -6.63170066  energy(sigma->0) =       -6.63170066


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1279: real time      0.1298
    MIXING:  cpu time      0.1209: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4152: real time      0.4172

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4276005E-05  (-0.7386930E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.19132E-04    rms(broyden)= 0.19131E-04
  rms(prec ) = 0.41653E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5058
  1.0055  2.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136047
  -Hartree energ DENC   =       -25.72685737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765779
  PAW double counting   =        17.68484964      -17.72475967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764223
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170494 eV

  energy without entropy =       -6.63170494  energy(sigma->0) =       -6.63170494


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0506: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1735: real time      0.1738

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7454966E-06  (-0.4590106E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136047
  -Hartree energ DENC   =       -25.72683122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765551
  PAW double counting   =        17.68485983      -17.72476985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766685
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170568 eV

  energy without entropy =       -6.63170568  energy(sigma->0) =       -6.63170568


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4018     alpha+bet : -0.0552

 val. band max:       -9.8588334265   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1759268515   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6829065750
 Fermi energy:        -9.7835697496

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1759      0.00000
      3       0.0121      0.00000
      4       0.9092      0.00000
      5       0.9190      0.00000
      6       1.3348      0.00000
      7       1.3554      0.00000
      8       1.3999      0.00000
      9       1.7929      0.00000
     10       2.2482      0.00000
     11       2.2646      0.00000
     12       2.6691      0.00000
     13       2.6901      0.00000
     14       2.7285      0.00000
     15       2.8188      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  -0.004   0.005  -0.001
 -4.032  -6.861  -0.008   0.010  -0.002
 -0.004  -0.008  -0.338  -0.006   0.001
  0.005   0.010  -0.006  -0.335  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.171  -0.217   0.047
 -0.390   0.057  -0.025   0.032  -0.007
  0.171  -0.025   0.011  -0.014   0.003
 -0.217   0.032  -0.014   0.018  -0.004
  0.047  -0.007   0.003  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1494: real time      0.1494
    FORLOC:  cpu time      0.0113: real time      0.0113
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1222: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.25618     3.59177     7.45577     1.72786    -7.97242    -2.19288
  Hartree     7.80258     8.67413     9.25000     0.25238    -1.16442    -0.32030
  E(xc)      -5.71801    -5.63908    -5.58693     0.02349    -0.10837    -0.02981
  Local     -14.74460   -19.53819   -22.70555    -1.40723     6.49285     1.78594
  n-local    -4.84709    -5.07891    -5.23214    -0.06900     0.31834     0.08756
  augment     0.24342     0.23054     0.22199    -0.00383     0.01769     0.00487
  Kinetic    19.42469    16.92206    15.26848    -0.74460     3.43579     0.94501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08545    -0.82794    -1.31863    -0.22093     1.01946     0.28039
  in kB      -0.13691    -1.32651    -2.11267    -0.35397     1.63335     0.44923
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.133      -1.280      -2.078      -0.341       1.674       0.460

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.311E+01 0.113E+02 -.144E+02   -.334E+01 -.121E+02 0.154E+02   0.652E+00 0.237E+01 -.301E+01   -.896E-05 -.373E-04 0.297E-04
   -.311E+01 -.113E+02 0.144E+02   0.334E+01 0.121E+02 -.154E+02   -.652E+00 -.237E+01 0.301E+01   -.950E-05 -.343E-04 0.559E-04
 -----------------------------------------------------------------------------------------------
   0.246E-04 0.931E-04 -.116E-03   0.000E+00 0.000E+00 0.000E+00   0.186E-05 0.783E-05 -.946E-05   -.185E-04 -.716E-04 0.856E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92868      4.74070      5.32909         0.426494      1.550157     -1.967525
      5.07132      5.25930      4.67091        -0.426486     -1.550128      1.967486
 -----------------------------------------------------------------------------------
    total drift:                                0.000008      0.000029     -0.000039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170568 eV

  energy  without entropy=       -6.63170568  energy(sigma->0) =       -6.63170568
 d Force =-0.7222402E-06[-0.383E-03, 0.381E-03]  d Energy =-0.2607532E-05 0.189E-05
 d Force =-0.5054557E-05[ 0.298E-02,-0.299E-02]  d Ewald  =-0.5054950E-05 0.393E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1585: real time      0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.026354
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.83 K)
  nose potential ES     =        -0.002067
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      2.2166: real time      2.2209


--------------------------------------- Ionic step      134  -------------------------------------------




--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0778
    SETDIJ:  cpu time      0.0660: real time      0.0663
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1303: real time      0.1303
    MIXING:  cpu time      0.1195: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4439: real time      0.4444

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7611266E-06  (-0.1757027E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.74609E-05    rms(broyden)= 0.72286E-05
  rms(prec ) = 0.26301E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136620
  -Hartree energ DENC   =       -25.72671476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765102
  PAW double counting   =        17.68377651      -17.72368653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778305
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170418 eV

  energy without entropy =       -6.63170418  energy(sigma->0) =       -6.63170418


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1663: real time      0.1664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3873187E-06  (-0.2300592E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136620
  -Hartree energ DENC   =       -25.72668947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764639
  PAW double counting   =        17.68372027      -17.72363020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780419
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170456 eV

  energy without entropy =       -6.63170456  energy(sigma->0) =       -6.63170456


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4109     alpha+bet : -0.0552

 val. band max:       -9.8589020960   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1825949331   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6763071629
 Fermi energy:        -9.7837534730

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1826      0.00000
      3       0.0107      0.00000
      4       0.9087      0.00000
      5       0.9193      0.00000
      6       1.3399      0.00000
      7       1.3527      0.00000
      8       1.3692      0.00000
      9       1.7851      0.00000
     10       2.2298      0.00000
     11       2.2373      0.00000
     12       2.6619      0.00000
     13       2.6833      0.00000
     14       2.7272      0.00000
     15       2.8244      0.00000
     16       2.8423      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.005  -0.001
 -4.032  -6.861  -0.008   0.010  -0.002
 -0.004  -0.008  -0.338  -0.006   0.001
  0.005   0.010  -0.006  -0.334  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.167  -0.221   0.046
 -0.390   0.057  -0.025   0.032  -0.007
  0.167  -0.025   0.011  -0.014   0.003
 -0.221   0.032  -0.014   0.018  -0.004
  0.046  -0.007   0.003  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1544: real time      0.1544
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1228: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.27785     3.30284     7.76637     1.64929    -7.90604    -2.17506
  Hartree     7.79936     8.63108     9.29633     0.24091    -1.15473    -0.31769
  E(xc)      -5.71829    -5.64297    -5.58273     0.02242    -0.10747    -0.02957
  Local     -14.72685   -19.30137   -22.96019    -1.34325     6.43880     1.77142
  n-local    -4.84623    -5.06746    -5.24446    -0.06586     0.31569     0.08685
  augment     0.24347     0.23119     0.22129    -0.00366     0.01754     0.00483
  Kinetic    19.43402    17.04576    15.13555    -0.71074     3.40720     0.93733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08262    -0.79118    -1.35810    -0.21088     1.01098     0.27812
  in kB      -0.13238    -1.26761    -2.17591    -0.33787     1.61977     0.44559
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.129      -1.220      -2.143      -0.325       1.659       0.456

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E+01 0.110E+02 -.146E+02   -.326E+01 -.118E+02 0.156E+02   0.637E+00 0.232E+01 -.305E+01   0.337E-06 0.432E-05 0.344E-05
   -.304E+01 -.110E+02 0.146E+02   0.326E+01 0.118E+02 -.156E+02   -.637E+00 -.232E+01 0.305E+01   0.210E-05 0.677E-05 -.258E-04
 -----------------------------------------------------------------------------------------------
   -.348E-05 -.149E-04 0.269E-04   0.000E+00 0.000E+00 0.000E+00   -.104E-06 -.106E-05 0.339E-05   0.244E-05 0.111E-04 -.223E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93031      4.74669      5.33407         0.416719      1.514317     -1.997259
      5.06969      5.25331      4.66593        -0.416721     -1.514322      1.997267
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000005      0.000008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170456 eV

  energy  without entropy=       -6.63170456  energy(sigma->0) =       -6.63170456
 d Force =-0.9955387E-06[-0.380E-03, 0.378E-03]  d Energy =-0.1119304E-05 0.124E-06
 d Force =-0.5732146E-05[ 0.296E-02,-0.297E-02]  d Ewald  =-0.5732662E-05 0.516E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1567: real time      0.1568


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631705  see above
  kinetic energy EKIN   =         0.026145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.39 K)
  nose potential ES     =        -0.001861
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0110: real time      0.0111
     LOOP+:  cpu time      1.3777: real time      1.3815


--------------------------------------- Ionic step      135  -------------------------------------------




--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0781
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1237: real time      0.1237
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4367: real time      0.4369

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5541209E-05  (-0.1561947E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.16231E-04    rms(broyden)= 0.16110E-04
  rms(prec ) = 0.55290E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137258
  -Hartree energ DENC   =       -25.72666401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765091
  PAW double counting   =        17.68260103      -17.72251119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783438
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169863 eV

  energy without entropy =       -6.63169863  energy(sigma->0) =       -6.63169863


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0566
    SETDIJ:  cpu time      0.0658: real time      0.0660
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1320: real time      0.1320
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4326: real time      0.4330

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1008093E-05  (-0.2598823E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.13192E-04    rms(broyden)= 0.13183E-04
  rms(prec ) = 0.48565E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2775
  1.2775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137258
  -Hartree energ DENC   =       -25.72665225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764739
  PAW double counting   =        17.68256449      -17.72247449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784379
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169964 eV

  energy without entropy =       -6.63169964  energy(sigma->0) =       -6.63169964


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0571
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1322: real time      0.1322
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4209: real time      0.4211

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3058616E-05  (-0.3936833E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.94440E-05    rms(broyden)= 0.94431E-05
  rms(prec ) = 0.28289E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6270
  0.9672  2.2869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137258
  -Hartree energ DENC   =       -25.72673235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765337
  PAW double counting   =        17.68261018      -17.72252038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777252
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170270 eV

  energy without entropy =       -6.63170270  energy(sigma->0) =       -6.63170270


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0504: real time      0.0525
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1310: real time      0.1310
    MIXING:  cpu time      0.1213: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4252: real time      0.4275

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1559335E-05  (-0.2047685E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.10556E-04    rms(broyden)= 0.10555E-04
  rms(prec ) = 0.18365E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1038
  6.2627  1.0438  2.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137258
  -Hartree energ DENC   =       -25.72676521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765475
  PAW double counting   =        17.68260454      -17.72251477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774257
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170426 eV

  energy without entropy =       -6.63170426  energy(sigma->0) =       -6.63170426


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1740: real time      0.1741

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9545760E-06  (-0.4016723E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137258
  -Hartree energ DENC   =       -25.72675469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765035
  PAW double counting   =        17.68254364      -17.72245369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774984
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170521 eV

  energy without entropy =       -6.63170521  energy(sigma->0) =       -6.63170521


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3968     alpha+bet : -0.0552

 val. band max:       -9.8588749176   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1711624200   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6877124976
 Fermi energy:        -9.7836305926

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1712      0.00000
      3       0.0118      0.00000
      4       0.9114      0.00000
      5       0.9182      0.00000
      6       1.3498      0.00000
      7       1.3619      0.00000
      8       1.3991      0.00000
      9       1.8075      0.00000
     10       2.2501      0.00000
     11       2.2647      0.00000
     12       2.6708      0.00000
     13       2.6897      0.00000
     14       2.7269      0.00000
     15       2.8458      0.00000
     16       2.8585      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.005  -0.001
 -4.032  -6.861  -0.007   0.010  -0.002
 -0.004  -0.007  -0.338  -0.006   0.001
  0.005   0.010  -0.006  -0.334  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.163  -0.224   0.045
 -0.390   0.057  -0.024   0.033  -0.007
  0.163  -0.024   0.010  -0.014   0.003
 -0.224   0.033  -0.014   0.019  -0.004
  0.045  -0.007   0.003  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1522: real time      0.1522
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1239: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.29925     3.01770     8.07292     1.57172    -7.82891    -2.15428
  Hartree     7.79616     8.58858     9.34200     0.22958    -1.14346    -0.31466
  E(xc)      -5.71859    -5.64683    -5.57859     0.02136    -0.10642    -0.02928
  Local     -14.70930   -19.06763   -23.21146    -1.28007     6.37598     1.75450
  n-local    -4.84538    -5.05615    -5.25662    -0.06276     0.31261     0.08602
  augment     0.24352     0.23182     0.22061    -0.00349     0.01736     0.00478
  Kinetic    19.44316    17.16777    15.00436    -0.67731     3.37395     0.92837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07992    -0.75500    -1.39703    -0.20096     1.00111     0.27546
  in kB      -0.12805    -1.20965    -2.23829    -0.32198     1.60395     0.44133
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.124      -1.161      -2.207      -0.309       1.643       0.452

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.297E+01 0.108E+02 -.148E+02   -.318E+01 -.116E+02 0.159E+02   0.622E+00 0.226E+01 -.310E+01   -.508E-06 -.219E-05 0.293E-05
   -.297E+01 -.108E+02 0.148E+02   0.318E+01 0.116E+02 -.159E+02   -.622E+00 -.226E+01 0.310E+01   -.105E-05 -.434E-05 0.618E-05
 -----------------------------------------------------------------------------------------------
   0.541E-06 0.396E-05 -.389E-05   0.000E+00 0.000E+00 0.000E+00   0.175E-06 0.120E-05 -.118E-05   -.156E-05 -.654E-05 0.911E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93196      4.75274      5.33891         0.406838      1.478076     -2.026192
      5.06804      5.24726      4.66109        -0.406839     -1.478077      2.026196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170521 eV

  energy  without entropy=       -6.63170521  energy(sigma->0) =       -6.63170521
 d Force =-0.1324677E-05[-0.377E-03, 0.374E-03]  d Energy = 0.6520918E-06-0.198E-05
 d Force =-0.6374642E-05[ 0.293E-02,-0.294E-02]  d Ewald  =-0.6375269E-05 0.627E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1570: real time      0.1570


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631705  see above
  kinetic energy EKIN   =         0.025931
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.92 K)
  nose potential ES     =        -0.001651
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.6556: real time      2.6602


--------------------------------------- Ionic step      136  -------------------------------------------




--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0792
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1214: real time      0.1220
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4367: real time      0.4375

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6095564E-05  (-0.1070727E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.13690E-04    rms(broyden)= 0.13608E-04
  rms(prec ) = 0.52847E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137956
  -Hartree energ DENC   =       -25.72685184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765998
  PAW double counting   =        17.68137929      -17.72128931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766228
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169816 eV

  energy without entropy =       -6.63169816  energy(sigma->0) =       -6.63169816


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0569
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0577: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1805: real time      0.1808

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8410019E-06  (-0.8541853E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137956
  -Hartree energ DENC   =       -25.72687804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766423
  PAW double counting   =        17.68145368      -17.72136386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764101
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169901 eV

  energy without entropy =       -6.63169901  energy(sigma->0) =       -6.63169901


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4077     alpha+bet : -0.0552

 val. band max:       -9.8588205044   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1812657189   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6775547855
 Fermi energy:        -9.7835813650

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1813      0.00000
      3       0.0132      0.00000
      4       0.9067      0.00000
      5       0.9142      0.00000
      6       1.3249      0.00000
      7       1.3498      0.00000
      8       1.3958      0.00000
      9       1.7869      0.00000
     10       2.2400      0.00000
     11       2.2590      0.00000
     12       2.6700      0.00000
     13       2.6881      0.00000
     14       2.7209      0.00000
     15       2.8067      0.00000
     16       2.8577      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.004   0.005  -0.001
 -4.032  -6.861  -0.007   0.010  -0.002
 -0.004  -0.007  -0.338  -0.006   0.001
  0.005   0.010  -0.006  -0.334  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.159  -0.227   0.044
 -0.390   0.057  -0.023   0.033  -0.006
  0.159  -0.023   0.010  -0.014   0.003
 -0.227   0.033  -0.014   0.019  -0.004
  0.044  -0.006   0.003  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1546: real time      0.1546
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0197: real time      0.0214
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1224: real time      0.1225
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.32035     2.73671     8.37502     1.49527    -7.74128    -2.13061
  Hartree     7.79301     8.54670     9.38700     0.21841    -1.13066    -0.31120
  E(xc)      -5.71889    -5.65064    -5.57452     0.02032    -0.10523    -0.02896
  Local     -14.69199   -18.83730   -23.45906    -1.21780     6.30461     1.73522
  n-local    -4.84453    -5.04501    -5.26860    -0.05971     0.30911     0.08508
  augment     0.24357     0.23243     0.21995    -0.00332     0.01717     0.00473
  Kinetic    19.45215    17.28798    14.87509    -0.64436     3.33618     0.91818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07728    -0.71938    -1.43538    -0.19118     0.98990     0.27242
  in kB      -0.12382    -1.15257    -2.29973    -0.30631     1.58599     0.43647
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.120      -1.103      -2.270      -0.293       1.624       0.447

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.289E+01 0.105E+02 -.150E+02   -.310E+01 -.113E+02 0.161E+02   0.607E+00 0.220E+01 -.314E+01   0.302E-05 0.573E-05 -.346E-04
   -.289E+01 -.105E+02 0.150E+02   0.310E+01 0.113E+02 -.161E+02   -.607E+00 -.220E+01 0.314E+01   -.680E-07 0.239E-05 0.257E-04
 -----------------------------------------------------------------------------------------------
   -.436E-05 -.143E-04 0.120E-04   0.000E+00 0.000E+00 0.000E+00   -.863E-06 -.197E-05 -.137E-07   0.295E-05 0.812E-05 -.886E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93363      4.75886      5.34361         0.396864      1.441475     -2.054296
      5.06637      5.24114      4.65639        -0.396866     -1.441484      2.054299
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169901 eV

  energy  without entropy=       -6.63169901  energy(sigma->0) =       -6.63169901
 d Force =-0.1754773E-05[-0.374E-03, 0.371E-03]  d Energy =-0.6209138E-05 0.445E-05
 d Force =-0.6979125E-05[ 0.291E-02,-0.292E-02]  d Ewald  =-0.6979857E-05 0.732E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1567: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631699  see above
  kinetic energy EKIN   =         0.025718
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.45 K)
  nose potential ES     =        -0.001440
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0774: real time      0.0774
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.3867: real time      1.3909


--------------------------------------- Ionic step      137  -------------------------------------------




--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0773
    SETDIJ:  cpu time      0.0657: real time      0.0659
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1207: real time      0.1207
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4266: real time      0.4270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5598661E-05  (-0.1101871E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.18724E-04    rms(broyden)= 0.18621E-04
  rms(prec ) = 0.78457E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138709
  -Hartree energ DENC   =       -25.72685529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765833
  PAW double counting   =        17.68034354      -17.72025323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71765942
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169257 eV

  energy without entropy =       -6.63169257  energy(sigma->0) =       -6.63169257


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1223: real time      0.1224
    MIXING:  cpu time      0.1215: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4250: real time      0.4252

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1379782E-05  (-0.6936350E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.16451E-04    rms(broyden)= 0.16445E-04
  rms(prec ) = 0.69726E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8289
  2.8289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138709
  -Hartree energ DENC   =       -25.72684728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765762
  PAW double counting   =        17.68036720      -17.72027698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766803
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169395 eV

  energy without entropy =       -6.63169395  energy(sigma->0) =       -6.63169395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0502: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1309: real time      0.1310
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4252: real time      0.4256

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7494513E-05  (-0.2945964E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.11996E-04    rms(broyden)= 0.11995E-04
  rms(prec ) = 0.15277E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5394
  0.7637  4.3151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138709
  -Hartree energ DENC   =       -25.72682783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766006
  PAW double counting   =        17.68065539      -17.72056575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71769683
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170144 eV

  energy without entropy =       -6.63170144  energy(sigma->0) =       -6.63170144


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0664: real time      0.0683
     EDDAV:  cpu time      0.0589: real time      0.0590
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1813: real time      0.1832

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1864874E-06  (-0.4060325E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138709
  -Hartree energ DENC   =       -25.72680433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765706
  PAW double counting   =        17.68061554      -17.72052580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771762
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170163 eV

  energy without entropy =       -6.63170163  energy(sigma->0) =       -6.63170163


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3966     alpha+bet : -0.0552

 val. band max:       -9.8588588110   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1706046198   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6882541912
 Fermi energy:        -9.7835421519

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1706      0.00000
      3       0.0114      0.00000
      4       0.9117      0.00000
      5       0.9227      0.00000
      6       1.3449      0.00000
      7       1.3678      0.00000
      8       1.3972      0.00000
      9       1.7915      0.00000
     10       2.2612      0.00000
     11       2.2662      0.00000
     12       2.6672      0.00000
     13       2.6869      0.00000
     14       2.7355      0.00000
     15       2.8373      0.00000
     16       2.8707      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.005  -0.001
 -4.032  -6.861  -0.007   0.010  -0.002
 -0.003  -0.007  -0.339  -0.006   0.001
  0.005   0.010  -0.006  -0.334  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.155  -0.230   0.043
 -0.390   0.057  -0.023   0.034  -0.006
  0.155  -0.023   0.009  -0.013   0.002
 -0.230   0.034  -0.013   0.020  -0.004
  0.043  -0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1485: real time      0.1485
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1142: real time      0.1143
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1225: real time      0.1228
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.34112     2.46021     8.67229     1.42002    -7.64340    -2.10413
  Hartree     7.78992     8.50548     9.43132     0.20742    -1.11637    -0.30733
  E(xc)      -5.71916    -5.65436    -5.57050     0.01930    -0.10390    -0.02860
  Local     -14.67497   -18.61065   -23.70276    -1.15651     6.22489     1.71365
  n-local    -4.84370    -5.03405    -5.28039    -0.05670     0.30520     0.08402
  augment     0.24362     0.23302     0.21931    -0.00315     0.01695     0.00467
  Kinetic    19.46106    17.40633    14.74784    -0.61192     3.29400     0.90676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07461    -0.68427    -1.47315    -0.18156     0.97739     0.26904
  in kB      -0.11954    -1.09632    -2.36024    -0.29088     1.56595     0.43105
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.116      -1.046      -2.333      -0.277       1.603       0.441

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.282E+01 0.102E+02 -.152E+02   -.303E+01 -.110E+02 0.163E+02   0.591E+00 0.215E+01 -.318E+01   0.482E-05 0.223E-04 -.336E-04
   -.282E+01 -.102E+02 0.152E+02   0.303E+01 0.110E+02 -.163E+02   -.591E+00 -.215E+01 0.318E+01   -.342E-06 0.436E-05 -.384E-05
 -----------------------------------------------------------------------------------------------
   -.718E-05 -.342E-04 0.487E-04   0.000E+00 0.000E+00 0.000E+00   0.759E-07 -.294E-05 0.438E-05   0.448E-05 0.267E-04 -.375E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93532      4.76503      5.34818         0.386788      1.404556     -2.081562
      5.06468      5.23497      4.65182        -0.386791     -1.404566      2.081578
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000010      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170163 eV

  energy  without entropy=       -6.63170163  energy(sigma->0) =       -6.63170163
 d Force =-0.1930389E-05[-0.371E-03, 0.367E-03]  d Energy = 0.2621119E-05-0.455E-05
 d Force =-0.7543329E-05[ 0.288E-02,-0.290E-02]  d Ewald  =-0.7534330E-05-0.900E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1554: real time      0.1555


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631702  see above
  kinetic energy EKIN   =         0.025509
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.01 K)
  nose potential ES     =        -0.001230
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0809: real time      0.0809
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      2.2233: real time      2.2278


--------------------------------------- Ionic step      138  -------------------------------------------




--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0506: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1266: real time      0.1266
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4410: real time      0.4412

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1553219E-04  (-0.1860530E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.21664E-04    rms(broyden)= 0.21613E-04
  rms(prec ) = 0.94815E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139516
  -Hartree energ DENC   =       -25.72657667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765276
  PAW double counting   =        17.67983639      -17.71974639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793359
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168591 eV

  energy without entropy =       -6.63168591  energy(sigma->0) =       -6.63168591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1269: real time      0.1269
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4311: real time      0.4315

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2088121E-05  (-0.7789520E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.18961E-04    rms(broyden)= 0.18958E-04
  rms(prec ) = 0.83959E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4464
  2.4464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139516
  -Hartree energ DENC   =       -25.72660988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765379
  PAW double counting   =        17.67983563      -17.71974566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790347
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168800 eV

  energy without entropy =       -6.63168800  energy(sigma->0) =       -6.63168800


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0573
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1239: real time      0.1239
    MIXING:  cpu time      0.1220: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4197: real time      0.4215

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1124762E-04  (-0.3765155E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.63858E-05    rms(broyden)= 0.63854E-05
  rms(prec ) = 0.12315E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4393
  0.9618  5.9167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139516
  -Hartree energ DENC   =       -25.72677562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765401
  PAW double counting   =        17.67966124      -17.71957150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774896
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169924 eV

  energy without entropy =       -6.63169924  energy(sigma->0) =       -6.63169924


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0576
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0580: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1815: real time      0.1818

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5422218E-06  (-0.1868326E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139516
  -Hartree energ DENC   =       -25.72677952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765278
  PAW double counting   =        17.67965985      -17.71957001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774447
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169979 eV

  energy without entropy =       -6.63169979  energy(sigma->0) =       -6.63169979


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3995     alpha+bet : -0.0552

 val. band max:       -9.8588722327   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733552339   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6855169988
 Fermi energy:        -9.7836606610

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1734      0.00000
      3       0.0125      0.00000
      4       0.9102      0.00000
      5       0.9146      0.00000
      6       1.3455      0.00000
      7       1.3601      0.00000
      8       1.3957      0.00000
      9       1.8119      0.00000
     10       2.2407      0.00000
     11       2.2626      0.00000
     12       2.6737      0.00000
     13       2.6905      0.00000
     14       2.7207      0.00000
     15       2.8410      0.00000
     16       2.8529      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.005  -0.001
 -4.032  -6.861  -0.007   0.010  -0.002
 -0.003  -0.007  -0.339  -0.006   0.001
  0.005   0.010  -0.006  -0.333  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.151  -0.233   0.042
 -0.390   0.057  -0.022   0.034  -0.006
  0.151  -0.022   0.009  -0.013   0.002
 -0.233   0.034  -0.013   0.020  -0.004
  0.042  -0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1524: real time      0.1525
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1246: real time      0.1247
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.36154     2.18853     8.96440     1.34605    -7.53552    -2.07488
  Hartree     7.78688     8.46500     9.47486     0.19662    -1.10061    -0.30306
  E(xc)      -5.71943    -5.65802    -5.56656     0.01830    -0.10244    -0.02820
  Local     -14.65823   -18.38796   -23.94222    -1.09628     6.13704     1.68983
  n-local    -4.84289    -5.02328    -5.29198    -0.05374     0.30090     0.08285
  augment     0.24367     0.23360     0.21867    -0.00299     0.01671     0.00460
  Kinetic    19.46982    17.52261    14.62284    -0.58005     3.24751     0.89416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07198    -0.64978    -1.51022    -0.17210     0.96360     0.26530
  in kB      -0.11533    -1.04106    -2.41965    -0.27573     1.54385     0.42507
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.111      -0.990      -2.394      -0.262       1.580       0.435

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.275E+01 0.998E+01 -.154E+02   -.295E+01 -.107E+02 0.165E+02   0.576E+00 0.209E+01 -.322E+01   0.343E-05 0.150E-04 -.157E-04
   -.275E+01 -.998E+01 0.154E+02   0.295E+01 0.107E+02 -.165E+02   -.576E+00 -.209E+01 0.322E+01   0.475E-06 0.362E-05 -.327E-05
 -----------------------------------------------------------------------------------------------
   -.515E-05 -.238E-04 0.275E-04   0.000E+00 0.000E+00 0.000E+00   -.369E-06 -.307E-05 0.103E-05   0.390E-05 0.186E-04 -.189E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93702      4.77126      5.35261         0.376612      1.367342     -2.108031
      5.06298      5.22874      4.64739        -0.376613     -1.367351      2.108040
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008      0.000010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169979 eV

  energy  without entropy=       -6.63169979  energy(sigma->0) =       -6.63169979
 d Force =-0.1818019E-05[-0.368E-03, 0.364E-03]  d Energy =-0.1840715E-05 0.227E-07
 d Force =-0.8065397E-05[ 0.286E-02,-0.287E-02]  d Ewald  =-0.8066318E-05 0.921E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631700  see above
  kinetic energy EKIN   =         0.025307
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.67 K)
  nose potential ES     =        -0.001026
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0760: real time      0.0760
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      2.2405: real time      2.2446


--------------------------------------- Ionic step      139  -------------------------------------------




--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0657: real time      0.0660
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1224: real time      0.1225
    MIXING:  cpu time      0.1201: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4433: real time      0.4437

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3716760E-05  (-0.1074728E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.95357E-05    rms(broyden)= 0.93767E-05
  rms(prec ) = 0.32724E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140370
  -Hartree energ DENC   =       -25.72682687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765494
  PAW double counting   =        17.67905107      -17.71896106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169553 eV

  energy without entropy =       -6.63169553  energy(sigma->0) =       -6.63169553


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0578: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1807: real time      0.1808

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4993439E-06  (-0.4843318E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140370
  -Hartree energ DENC   =       -25.72684479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765825
  PAW double counting   =        17.67911237      -17.71902243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768956
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169603 eV

  energy without entropy =       -6.63169603  energy(sigma->0) =       -6.63169603


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4039     alpha+bet : -0.0552

 val. band max:       -9.8588447780   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1773940167   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6814507613
 Fermi energy:        -9.7835752324

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1774      0.00000
      3       0.0139      0.00000
      4       0.9079      0.00000
      5       0.9121      0.00000
      6       1.3292      0.00000
      7       1.3565      0.00000
      8       1.3989      0.00000
      9       1.7984      0.00000
     10       2.2414      0.00000
     11       2.2631      0.00000
     12       2.6746      0.00000
     13       2.6907      0.00000
     14       2.7176      0.00000
     15       2.8131      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  -0.003   0.005  -0.001
 -4.032  -6.861  -0.007   0.011  -0.002
 -0.003  -0.007  -0.339  -0.006   0.001
  0.005   0.011  -0.006  -0.333  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.147  -0.236   0.040
 -0.390   0.057  -0.022   0.035  -0.006
  0.147  -0.022   0.008  -0.013   0.002
 -0.236   0.035  -0.013   0.021  -0.004
  0.040  -0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1520: real time      0.1520
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1152
    FORHAR:  cpu time      0.0171: real time      0.0171
    MIXING:  cpu time      0.1230: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.38159     1.92193     9.25106     1.27345    -7.41789    -2.04296
  Hartree     7.78389     8.42527     9.51757     0.18601    -1.08343    -0.29839
  E(xc)      -5.71971    -5.66163    -5.56270     0.01731    -0.10084    -0.02777
  Local     -14.64179   -18.16943   -24.17718    -1.03715     6.04124     1.66383
  n-local    -4.84209    -5.01271    -5.30334    -0.05084     0.29620     0.08158
  augment     0.24371     0.23418     0.21806    -0.00282     0.01645     0.00453
  Kinetic    19.47838    17.63668    14.50019    -0.54877     3.19681     0.88040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06945    -0.61596    -1.54660    -0.16281     0.94855     0.26122
  in kB      -0.11127    -0.98688    -2.47792    -0.26085     1.51975     0.41852
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.107      -0.935      -2.453      -0.247       1.556       0.428

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.267E+01 0.970E+01 -.156E+02   -.287E+01 -.104E+02 0.167E+02   0.560E+00 0.203E+01 -.326E+01   0.242E-05 0.402E-05 -.161E-04
   -.267E+01 -.970E+01 0.156E+02   0.287E+01 0.104E+02 -.167E+02   -.560E+00 -.203E+01 0.326E+01   -.894E-06 -.491E-05 0.234E-04
 -----------------------------------------------------------------------------------------------
   -.741E-06 0.171E-05 -.546E-05   0.000E+00 0.000E+00 0.000E+00   -.687E-06 0.695E-06 -.189E-05   0.152E-05 -.888E-06 0.729E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93873      4.77754      5.35691         0.366340      1.329824     -2.133690
      5.06127      5.22246      4.64309        -0.366340     -1.329823      2.133690
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169603 eV

  energy  without entropy=       -6.63169603  energy(sigma->0) =       -6.63169603
 d Force =-0.1560693E-05[-0.365E-03, 0.362E-03]  d Energy =-0.3759638E-05 0.220E-05
 d Force =-0.8543924E-05[ 0.284E-02,-0.285E-02]  d Ewald  =-0.8544927E-05 0.100E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631696  see above
  kinetic energy EKIN   =         0.025115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.44 K)
  nose potential ES     =        -0.000831
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0813: real time      0.0813
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      1.3968: real time      1.4005


--------------------------------------- Ionic step      140  -------------------------------------------




--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0778
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1264: real time      0.1265
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4395: real time      0.4396

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4801625E-05  (-0.1119797E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.14531E-04    rms(broyden)= 0.14410E-04
  rms(prec ) = 0.60007E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141268
  -Hartree energ DENC   =       -25.72687180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765931
  PAW double counting   =        17.67872449      -17.71863424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766759
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169073 eV

  energy without entropy =       -6.63169073  energy(sigma->0) =       -6.63169073


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0664: real time      0.0667
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1341: real time      0.1341
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4385: real time      0.4389

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1013067E-05  (-0.1672134E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.12327E-04    rms(broyden)= 0.12320E-04
  rms(prec ) = 0.53043E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8220
  0.8220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141268
  -Hartree energ DENC   =       -25.72682093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765220
  PAW double counting   =        17.67867944      -17.71858906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771249
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169174 eV

  energy without entropy =       -6.63169174  energy(sigma->0) =       -6.63169174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0441: real time      0.0441
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1279: real time      0.1279
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4164: real time      0.4166

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2695274E-05  (-0.2889593E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.72592E-05    rms(broyden)= 0.72585E-05
  rms(prec ) = 0.32072E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1806
  0.9280  5.4333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141268
  -Hartree energ DENC   =       -25.72682964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765549
  PAW double counting   =        17.67882562      -17.71873554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770947
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169443 eV

  energy without entropy =       -6.63169443  energy(sigma->0) =       -6.63169443


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0504: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1221: real time      0.1239
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4186: real time      0.4208

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2479095E-05  (-0.1145770E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.48900E-05    rms(broyden)= 0.48899E-05
  rms(prec ) = 0.65521E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8581
  8.1557  1.0092  2.4095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141268
  -Hartree energ DENC   =       -25.72680813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765651
  PAW double counting   =        17.67893687      -17.71884703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773424
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169691 eV

  energy without entropy =       -6.63169691  energy(sigma->0) =       -6.63169691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7526980E-07  (-0.1121094E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141268
  -Hartree energ DENC   =       -25.72674457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764716
  PAW double counting   =        17.67877633      -17.71868614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778889
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169699 eV

  energy without entropy =       -6.63169699  energy(sigma->0) =       -6.63169699


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3976     alpha+bet : -0.0552

 val. band max:       -9.8588944434   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714636991   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6874307443
 Fermi energy:        -9.7836041827

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1715      0.00000
      3       0.0115      0.00000
      4       0.9110      0.00000
      5       0.9222      0.00000
      6       1.3478      0.00000
      7       1.3661      0.00000
      8       1.3930      0.00000
      9       1.7904      0.00000
     10       2.2584      0.00000
     11       2.2649      0.00000
     12       2.6669      0.00000
     13       2.6856      0.00000
     14       2.7353      0.00000
     15       2.8438      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  -0.003   0.005  -0.001
 -4.032  -6.861  -0.006   0.011  -0.002
 -0.003  -0.006  -0.339  -0.006   0.001
  0.005   0.011  -0.006  -0.333  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.143  -0.238   0.039
 -0.390   0.057  -0.021   0.035  -0.006
  0.143  -0.021   0.008  -0.013   0.002
 -0.238   0.035  -0.013   0.021  -0.004
  0.039  -0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1534: real time      0.1535
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1131
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1216: real time      0.1219
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.40124     1.66066     9.53199     1.20229    -7.29076    -2.00842
  Hartree     7.78096     8.38633     9.55946     0.17562    -1.06486    -0.29335
  E(xc)      -5.71996    -5.66514    -5.55889     0.01634    -0.09911    -0.02730
  Local     -14.62568   -17.95527   -24.40748    -0.97919     5.93771     1.63570
  n-local    -4.84131    -5.00236    -5.31449    -0.04800     0.29113     0.08020
  augment     0.24375     0.23476     0.21746    -0.00267     0.01617     0.00445
  Kinetic    19.48682    17.74852    14.37995    -0.51810     3.14204     0.86552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06691    -0.58276    -1.58226    -0.15370     0.93231     0.25681
  in kB      -0.10721    -0.93369    -2.53507    -0.24626     1.49373     0.41146
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.103      -0.880      -2.512      -0.232       1.529       0.421

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.260E+01 0.943E+01 -.157E+02   -.279E+01 -.101E+02 0.169E+02   0.544E+00 0.198E+01 -.330E+01   -.464E-06 -.941E-06 0.454E-06
   -.260E+01 -.943E+01 0.157E+02   0.279E+01 0.101E+02 -.169E+02   -.544E+00 -.198E+01 0.330E+01   0.319E-06 0.219E-05 -.278E-05
 -----------------------------------------------------------------------------------------------
   -.203E-06 -.149E-05 0.243E-05   0.000E+00 0.000E+00 0.000E+00   -.130E-07 -.195E-06 0.345E-06   -.144E-06 0.125E-05 -.233E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94046      4.78387      5.36106         0.355987      1.292004     -2.158559
      5.05954      5.21613      4.63894        -0.355987     -1.292005      2.158559
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169699 eV

  energy  without entropy=       -6.63169699  energy(sigma->0) =       -6.63169699
 d Force =-0.1313788E-05[-0.362E-03, 0.359E-03]  d Energy = 0.9617365E-06-0.228E-05
 d Force =-0.8977967E-05[ 0.281E-02,-0.283E-02]  d Ewald  =-0.8979044E-05 0.108E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1586: real time      0.1586


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631697  see above
  kinetic energy EKIN   =         0.024937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.38 K)
  nose potential ES     =        -0.000648
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0756: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      2.6454: real time      2.6499


--------------------------------------- Ionic step      141  -------------------------------------------




--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0502: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1288: real time      0.1288
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4417: real time      0.4419

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8769409E-05  (-0.1476065E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.14174E-04    rms(broyden)= 0.14105E-04
  rms(prec ) = 0.59805E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142205
  -Hartree energ DENC   =       -25.72660302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764496
  PAW double counting   =        17.67875398      -17.71866373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792881
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168814 eV

  energy without entropy =       -6.63168814  energy(sigma->0) =       -6.63168814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0601
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0504: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1386: real time      0.1386
    MIXING:  cpu time      0.1215: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4376: real time      0.4398

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1199146E-05  (-0.9594181E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.12253E-04    rms(broyden)= 0.12249E-04
  rms(prec ) = 0.52793E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7469
  1.7469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142205
  -Hartree energ DENC   =       -25.72663669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764753
  PAW double counting   =        17.67877181      -17.71868164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789883
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168934 eV

  energy without entropy =       -6.63168934  energy(sigma->0) =       -6.63168934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0577
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0583: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1337: real time      0.1337
    MIXING:  cpu time      0.1245: real time      0.1245
    --------------------------------------------
      LOOP:  cpu time      0.4406: real time      0.4407

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5608979E-05  (-0.1337784E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.52085E-05    rms(broyden)= 0.52078E-05
  rms(prec ) = 0.13405E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9221
  0.9312  4.9130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142205
  -Hartree energ DENC   =       -25.72678846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765626
  PAW double counting   =        17.67876255      -17.71867278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776100
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169495 eV

  energy without entropy =       -6.63169495  energy(sigma->0) =       -6.63169495


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0506: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1734: real time      0.1737

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6219983E-06  (-0.1963581E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142205
  -Hartree energ DENC   =       -25.72679571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765486
  PAW double counting   =        17.67873209      -17.71864222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775307
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169557 eV

  energy without entropy =       -6.63169557  energy(sigma->0) =       -6.63169557


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4015     alpha+bet : -0.0552

 val. band max:       -9.8588765333   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1749742842   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6839022491
 Fermi energy:        -9.7836868809

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1750      0.00000
      3       0.0131      0.00000
      4       0.9088      0.00000
      5       0.9129      0.00000
      6       1.3427      0.00000
      7       1.3605      0.00000
      8       1.3914      0.00000
      9       1.8133      0.00000
     10       2.2348      0.00000
     11       2.2583      0.00000
     12       2.6753      0.00000
     13       2.6909      0.00000
     14       2.7168      0.00000
     15       2.8379      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  -0.003   0.005  -0.001
 -4.032  -6.861  -0.006   0.011  -0.002
 -0.003  -0.006  -0.339  -0.006   0.001
  0.005   0.011  -0.006  -0.333  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.138  -0.241   0.038
 -0.390   0.057  -0.020   0.035  -0.006
  0.138  -0.020   0.007  -0.013   0.002
 -0.241   0.035  -0.013   0.022  -0.003
  0.038  -0.006   0.002  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1533: real time      0.1533
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1147: real time      0.1147
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1231: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.42049     1.40496     9.80695     1.13263    -7.15437    -1.97133
  Hartree     7.77809     8.34822     9.60043     0.16544    -1.04494    -0.28793
  E(xc)      -5.72023    -5.66860    -5.55519     0.01540    -0.09725    -0.02680
  Local     -14.60990   -17.74567   -24.63287    -0.92245     5.82662     1.60549
  n-local    -4.84054    -4.99223    -5.32539    -0.04522     0.28569     0.07872
  augment     0.24379     0.23531     0.21686    -0.00251     0.01586     0.00437
  Kinetic    19.49505    17.85794    14.26227    -0.48808     3.08325     0.84954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06448    -0.55032    -1.61719    -0.14479     0.91486     0.25207
  in kB      -0.10331    -0.88171    -2.59102    -0.23198     1.46577     0.40386
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.099      -0.828      -2.570      -0.217       1.500       0.413

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.252E+01 0.915E+01 -.159E+02   -.270E+01 -.981E+01 0.171E+02   0.528E+00 0.192E+01 -.334E+01   0.147E-05 0.766E-05 -.816E-05
   -.252E+01 -.915E+01 0.159E+02   0.270E+01 0.981E+01 -.171E+02   -.528E+00 -.192E+01 0.334E+01   -.304E-05 -.976E-05 0.111E-04
 -----------------------------------------------------------------------------------------------
   0.195E-05 0.235E-05 -.351E-05   0.000E+00 0.000E+00 0.000E+00   0.590E-06 0.447E-06 -.426E-06   -.157E-05 -.210E-05 0.290E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94221      4.79025      5.36509         0.345561      1.253873     -2.182623
      5.05779      5.20975      4.63491        -0.345560     -1.253872      2.182622
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169557 eV

  energy  without entropy=       -6.63169557  energy(sigma->0) =       -6.63169557
 d Force =-0.1135440E-05[-0.359E-03, 0.357E-03]  d Energy =-0.1414555E-05 0.279E-06
 d Force =-0.9366839E-05[ 0.279E-02,-0.281E-02]  d Ewald  =-0.9367983E-05 0.114E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1568: real time      0.1569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631696  see above
  kinetic energy EKIN   =         0.024774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.49 K)
  nose potential ES     =        -0.000481
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0772: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.2608: real time      2.2650


--------------------------------------- Ionic step      142  -------------------------------------------




--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0662: real time      0.0664
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1333: real time      0.1333
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4530: real time      0.4535

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2296347E-05  (-0.1054885E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.85867E-05    rms(broyden)= 0.84211E-05
  rms(prec ) = 0.23428E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143176
  -Hartree energ DENC   =       -25.72677242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764763
  PAW double counting   =        17.67879987      -17.71870947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777646
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169266 eV

  energy without entropy =       -6.63169266  energy(sigma->0) =       -6.63169266


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1650: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4537797E-06  (-0.5209514E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143176
  -Hartree energ DENC   =       -25.72680219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765232
  PAW double counting   =        17.67886534      -17.71877511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775166
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169311 eV

  energy without entropy =       -6.63169311  energy(sigma->0) =       -6.63169311


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4030     alpha+bet : -0.0552

 val. band max:       -9.8588758305   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1761678889   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6827079416
 Fermi energy:        -9.7836023678

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1762      0.00000
      3       0.0147      0.00000
      4       0.9044      0.00000
      5       0.9120      0.00000
      6       1.3305      0.00000
      7       1.3606      0.00000
      8       1.3979      0.00000
      9       1.8085      0.00000
     10       2.2360      0.00000
     11       2.2642      0.00000
     12       2.6753      0.00000
     13       2.6941      0.00000
     14       2.7129      0.00000
     15       2.8159      0.00000
     16       2.8634      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.005  -0.001
 -4.032  -6.861  -0.006   0.011  -0.002
 -0.003  -0.006  -0.340  -0.005   0.001
  0.005   0.011  -0.005  -0.333  -0.002
 -0.001  -0.002   0.001  -0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.134  -0.244   0.037
 -0.390   0.057  -0.020   0.036  -0.005
  0.134  -0.020   0.007  -0.012   0.002
 -0.244   0.036  -0.012   0.022  -0.003
  0.037  -0.005   0.002  -0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1491: real time      0.1508
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1149: real time      0.1149
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1189: real time      0.1192
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.43931     1.15503    10.07571     1.06452    -7.00895    -1.93175
  Hartree     7.77529     8.31098     9.64049     0.15550    -1.02370    -0.28215
  E(xc)      -5.72048    -5.67197    -5.55156     0.01447    -0.09528    -0.02626
  Local     -14.59447   -17.54081   -24.85317    -0.86699     5.70819     1.57326
  n-local    -4.83979    -4.98232    -5.33606    -0.04249     0.27988     0.07714
  augment     0.24383     0.23588     0.21628    -0.00235     0.01554     0.00429
  Kinetic    19.50311    17.96489    14.14728    -0.45873     3.02058     0.83248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06208    -0.51858    -1.65129    -0.13608     0.89626     0.24702
  in kB      -0.09946    -0.83086    -2.64565    -0.21802     1.43597     0.39576
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.095      -0.776      -2.626      -0.203       1.469       0.405

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+01 0.887E+01 -.161E+02   -.262E+01 -.951E+01 0.173E+02   0.512E+00 0.186E+01 -.337E+01   0.232E-05 -.102E-05 -.354E-05
   -.244E+01 -.887E+01 0.161E+02   0.262E+01 0.951E+01 -.173E+02   -.512E+00 -.186E+01 0.337E+01   0.959E-06 -.575E-05 0.141E-04
 -----------------------------------------------------------------------------------------------
   -.882E-06 0.611E-05 -.904E-05   0.000E+00 0.000E+00 0.000E+00   -.815E-06 0.383E-06 -.180E-05   0.328E-05 -.676E-05 0.106E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94396      4.79668      5.36898         0.335058      1.215429     -2.205913
      5.05604      5.20332      4.63102        -0.335056     -1.215429      2.205912
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169311 eV

  energy  without entropy=       -6.63169311  energy(sigma->0) =       -6.63169311
 d Force =-0.1183098E-05[-0.357E-03, 0.355E-03]  d Energy =-0.2464566E-05 0.128E-05
 d Force =-0.9710093E-05[ 0.278E-02,-0.280E-02]  d Ewald  =-0.9711296E-05 0.120E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1600: real time      0.1601


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631693  see above
  kinetic energy EKIN   =         0.024629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.81 K)
  nose potential ES     =        -0.000330
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0751: real time      0.0751
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3792: real time      1.3830


--------------------------------------- Ionic step      143  -------------------------------------------




--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1333: real time      0.1333
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4471: real time      0.4472

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3480359E-05  (-0.9559375E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.15447E-04    rms(broyden)= 0.15337E-04
  rms(prec ) = 0.43477E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144177
  -Hartree energ DENC   =       -25.72690278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766352
  PAW double counting   =        17.67929852      -17.71920860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766802
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168917 eV

  energy without entropy =       -6.63168917  energy(sigma->0) =       -6.63168917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0663: real time      0.0666
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1812

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7149950E-06  (-0.1615709E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144177
  -Hartree energ DENC   =       -25.72680682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764971
  PAW double counting   =        17.67916675      -17.71907640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775132
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168989 eV

  energy without entropy =       -6.63168989  energy(sigma->0) =       -6.63168989


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4059     alpha+bet : -0.0552

 val. band max:       -9.8588756611   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1792036077   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6796720534
 Fermi energy:        -9.7836139484

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1792      0.00000
      3       0.0151      0.00000
      4       0.9043      0.00000
      5       0.9100      0.00000
      6       1.3244      0.00000
      7       1.3554      0.00000
      8       1.3981      0.00000
      9       1.7986      0.00000
     10       2.2391      0.00000
     11       2.2620      0.00000
     12       2.6754      0.00000
     13       2.6921      0.00000
     14       2.7122      0.00000
     15       2.8082      0.00000
     16       2.8614      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.005  -0.001
 -4.032  -6.861  -0.006   0.011  -0.002
 -0.003  -0.006  -0.340  -0.005   0.001
  0.005   0.011  -0.005  -0.332  -0.001
 -0.001  -0.002   0.001  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.130  -0.246   0.036
 -0.390   0.057  -0.019   0.036  -0.005
  0.130  -0.019   0.006  -0.012   0.002
 -0.246   0.036  -0.012   0.023  -0.003
  0.036  -0.005   0.002  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1444: real time      0.1444
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1142: real time      0.1143
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1223: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.45769     0.91106    10.33806     0.99803    -6.85472    -1.88975
  Hartree     7.77255     8.27461     9.67958     0.14578    -1.00117    -0.27601
  E(xc)      -5.72073    -5.67526    -5.54801     0.01357    -0.09318    -0.02569
  Local     -14.57941   -17.34083   -25.06822    -0.81283     5.58258     1.53905
  n-local    -4.83906    -4.97265    -5.34646    -0.03984     0.27372     0.07547
  augment     0.24387     0.23645     0.21572    -0.00220     0.01520     0.00420
  Kinetic    19.51096    18.06928    14.03501    -0.43008     2.95411     0.81438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05976    -0.48760    -1.68458    -0.12757     0.87655     0.24165
  in kB      -0.09575    -0.78122    -2.69899    -0.20439     1.40438     0.38716
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.092      -0.725      -2.680      -0.189       1.437       0.396

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.237E+01 0.858E+01 -.163E+02   -.254E+01 -.921E+01 0.174E+02   0.496E+00 0.180E+01 -.341E+01   0.230E-05 -.141E-05 -.460E-05
   -.237E+01 -.858E+01 0.163E+02   0.254E+01 0.921E+01 -.174E+02   -.496E+00 -.180E+01 0.341E+01   0.257E-05 0.219E-05 0.178E-04
 -----------------------------------------------------------------------------------------------
   -.375E-05 0.436E-05 -.815E-05   0.000E+00 0.000E+00 0.000E+00   -.127E-05 0.111E-05 -.134E-05   0.487E-05 0.775E-06 0.132E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94573      4.80316      5.37274         0.324468      1.176671     -2.228394
      5.05427      5.19684      4.62726        -0.324468     -1.176665      2.228398
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000006      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168989 eV

  energy  without entropy=       -6.63168989  energy(sigma->0) =       -6.63168989
 d Force =-0.1491215E-05[-0.356E-03, 0.353E-03]  d Energy =-0.3219144E-05 0.173E-05
 d Force =-0.1000741E-04[ 0.276E-02,-0.278E-02]  d Ewald  =-0.1000866E-04 0.125E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1605: real time      0.1625


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631690  see above
  kinetic energy EKIN   =         0.024504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.36 K)
  nose potential ES     =        -0.000200
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0768: real time      0.0768
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3888: real time      1.3926


--------------------------------------- Ionic step      144  -------------------------------------------




--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0584: real time      0.0584
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1298: real time      0.1298
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4549: real time      0.4554

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2516610E-05  (-0.8593406E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.14503E-04    rms(broyden)= 0.14408E-04
  rms(prec ) = 0.49811E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145203
  -Hartree energ DENC   =       -25.72679261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764538
  PAW double counting   =        17.67975116      -17.71966053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776851
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168666 eV

  energy without entropy =       -6.63168666  energy(sigma->0) =       -6.63168666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7420346E-06  (-0.1197735E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145203
  -Hartree energ DENC   =       -25.72684423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765379
  PAW double counting   =        17.67984997      -17.71975963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772575
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168740 eV

  energy without entropy =       -6.63168740  energy(sigma->0) =       -6.63168740


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4066     alpha+bet : -0.0552

 val. band max:       -9.8588628765   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1800380586   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6788248179
 Fermi energy:        -9.7836036817

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1800      0.00000
      3       0.0145      0.00000
      4       0.9066      0.00000
      5       0.9104      0.00000
      6       1.3217      0.00000
      7       1.3541      0.00000
      8       1.3989      0.00000
      9       1.7884      0.00000
     10       2.2470      0.00000
     11       2.2612      0.00000
     12       2.6748      0.00000
     13       2.6882      0.00000
     14       2.7177      0.00000
     15       2.8059      0.00000
     16       2.8610      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.006  -0.001
 -4.032  -6.861  -0.006   0.011  -0.002
 -0.003  -0.006  -0.340  -0.005   0.001
  0.006   0.011  -0.005  -0.332  -0.001
 -0.001  -0.002   0.001  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.126  -0.248   0.035
 -0.390   0.057  -0.018   0.036  -0.005
  0.126  -0.018   0.006  -0.012   0.002
 -0.248   0.036  -0.012   0.023  -0.003
  0.035  -0.005   0.002  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1435: real time      0.1435
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1134: real time      0.1137
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1211: real time      0.1211
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.47561     0.67324    10.59383     0.93319    -6.69188    -1.84538
  Hartree     7.76988     8.23917     9.71770     0.13631    -0.97739    -0.26953
  E(xc)      -5.72098    -5.67848    -5.54457     0.01268    -0.09097    -0.02509
  Local     -14.56471   -17.14588   -25.27787    -0.76002     5.44998     1.50292
  n-local    -4.83835    -4.96323    -5.35660    -0.03725     0.26723     0.07370
  augment     0.24391     0.23700     0.21515    -0.00206     0.01485     0.00409
  Kinetic    19.51864    18.17106    13.92557    -0.40213     2.88395     0.79527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05748    -0.45738    -1.71706    -0.11928     0.85575     0.23598
  in kB      -0.09209    -0.73280    -2.75103    -0.19111     1.37106     0.37808
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.088      -0.676      -2.734      -0.176       1.403       0.387

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.229E+01 0.830E+01 -.164E+02   -.245E+01 -.890E+01 0.176E+02   0.480E+00 0.174E+01 -.344E+01   0.554E-06 -.285E-05 -.128E-04
   -.229E+01 -.830E+01 0.164E+02   0.245E+01 0.890E+01 -.176E+02   -.480E+00 -.174E+01 0.344E+01   0.107E-05 0.400E-05 0.209E-04
 -----------------------------------------------------------------------------------------------
   -.629E-06 -.948E-06 -.661E-05   0.000E+00 0.000E+00 0.000E+00   -.469E-06 -.944E-06 -.181E-05   0.162E-05 0.115E-05 0.810E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94752      4.80969      5.37637         0.313795      1.137629     -2.250123
      5.05248      5.19031      4.62363        -0.313794     -1.137629      2.250123
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168740 eV

  energy  without entropy=       -6.63168740  energy(sigma->0) =       -6.63168740
 d Force =-0.1878575E-05[-0.355E-03, 0.351E-03]  d Energy =-0.2489571E-05 0.611E-06
 d Force =-0.1025862E-04[ 0.275E-02,-0.277E-02]  d Ewald  =-0.1025992E-04 0.130E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1608: real time      0.1609


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631687  see above
  kinetic energy EKIN   =         0.024400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.15 K)
  nose potential ES     =        -0.000093
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0784: real time      0.0784
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3832: real time      1.3853


--------------------------------------- Ionic step      145  -------------------------------------------




--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0759
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0583: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1285: real time      0.1285
    MIXING:  cpu time      0.1222: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4521: real time      0.4540

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9565417E-06  (-0.9654137E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.87205E-05    rms(broyden)= 0.85612E-05
  rms(prec ) = 0.20430E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146250
  -Hartree energ DENC   =       -25.72686071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766039
  PAW double counting   =        17.68074361      -17.72065366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772617
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168761 eV

  energy without entropy =       -6.63168761  energy(sigma->0) =       -6.63168761


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0577
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1673: real time      0.1677

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2961929E-06  (-0.1249170E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146250
  -Hartree energ DENC   =       -25.72681306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765342
  PAW double counting   =        17.68068496      -17.72059477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776737
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168791 eV

  energy without entropy =       -6.63168791  energy(sigma->0) =       -6.63168791


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4009     alpha+bet : -0.0552

 val. band max:       -9.8588836869   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1740630465   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6848206404
 Fermi energy:        -9.7835796737

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1741      0.00000
      3       0.0115      0.00000
      4       0.9096      0.00000
      5       0.9245      0.00000
      6       1.3372      0.00000
      7       1.3646      0.00000
      8       1.3939      0.00000
      9       1.7718      0.00000
     10       2.2602      0.00000
     11       2.2671      0.00000
     12       2.6607      0.00000
     13       2.6827      0.00000
     14       2.7427      0.00000
     15       2.8263      0.00000
     16       2.8686      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.006  -0.001
 -4.032  -6.861  -0.005   0.011  -0.002
 -0.003  -0.005  -0.340  -0.005   0.001
  0.006   0.011  -0.005  -0.332  -0.001
 -0.001  -0.002   0.001  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.121  -0.251   0.033
 -0.390   0.057  -0.018   0.037  -0.005
  0.121  -0.018   0.006  -0.011   0.002
 -0.251   0.037  -0.011   0.024  -0.003
  0.033  -0.005   0.002  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1455: real time      0.1455
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1220: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.49307     0.44172    10.84281     0.87006    -6.52064    -1.79870
  Hartree     7.76727     8.20466     9.75481     0.12709    -0.95238    -0.26272
  E(xc)      -5.72121    -5.68160    -5.54120     0.01183    -0.08864    -0.02445
  Local     -14.55040   -16.95611   -25.48197    -0.70860     5.31052     1.46490
  n-local    -4.83765    -4.95405    -5.36648    -0.03472     0.26039     0.07183
  augment     0.24393     0.23750     0.21458    -0.00193     0.01446     0.00398
  Kinetic    19.52611    18.27014    13.81898    -0.37492     2.81016     0.77516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05527    -0.42799    -1.74872    -0.11121     0.83387     0.23001
  in kB      -0.08856    -0.68571    -2.80176    -0.17817     1.33600     0.36852
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.084      -0.628      -2.785      -0.162       1.367       0.377

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.221E+01 0.801E+01 -.166E+02   -.237E+01 -.859E+01 0.178E+02   0.463E+00 0.168E+01 -.347E+01   -.198E-07 -.348E-05 -.161E-04
   -.221E+01 -.801E+01 0.166E+02   0.237E+01 0.859E+01 -.178E+02   -.463E+00 -.168E+01 0.347E+01   -.639E-06 -.224E-05 0.834E-05
 -----------------------------------------------------------------------------------------------
   0.911E-06 0.365E-05 0.731E-05   0.000E+00 0.000E+00 0.000E+00   0.618E-06 0.168E-05 0.185E-05   -.659E-06 -.572E-05 -.777E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94932      4.81626      5.37987         0.303034      1.098275     -2.271040
      5.05068      5.18374      4.62013        -0.303033     -1.098275      2.271042
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168791 eV

  energy  without entropy=       -6.63168791  energy(sigma->0) =       -6.63168791
 d Force =-0.2258425E-05[-0.354E-03, 0.349E-03]  d Energy = 0.5107000E-06-0.277E-05
 d Force =-0.1046367E-04[ 0.274E-02,-0.276E-02]  d Ewald  =-0.1046500E-04 0.134E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1610: real time      0.1610


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631688  see above
  kinetic energy EKIN   =         0.024319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.21 K)
  nose potential ES     =        -0.000009
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0764: real time      0.0765
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0093
     LOOP+:  cpu time      1.3805: real time      1.3843


--------------------------------------- Ionic step      146  -------------------------------------------




--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0778
    SETDIJ:  cpu time      0.0672: real time      0.0673
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1257: real time      0.1257
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4370: real time      0.4371

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5237176E-05  (-0.1118716E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.10210E-04    rms(broyden)= 0.10082E-04
  rms(prec ) = 0.34540E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147312
  -Hartree energ DENC   =       -25.72666339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764324
  PAW double counting   =        17.68167149      -17.72158092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791234
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168238 eV

  energy without entropy =       -6.63168238  energy(sigma->0) =       -6.63168238


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1806: real time      0.1808

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7143320E-06  (-0.3063938E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147312
  -Hartree energ DENC   =       -25.72669230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764616
  PAW double counting   =        17.68170468      -17.72161426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788692
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168309 eV

  energy without entropy =       -6.63168309  energy(sigma->0) =       -6.63168309


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4138     alpha+bet : -0.0552

 val. band max:       -9.8589434585   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1851959832   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6737474753
 Fermi energy:        -9.7837973849

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1852      0.00000
      3       0.0096      0.00000
      4       0.9067      0.00000
      5       0.9244      0.00000
      6       1.3365      0.00000
      7       1.3494      0.00000
      8       1.3664      0.00000
      9       1.7678      0.00000
     10       2.2231      0.00000
     11       2.2405      0.00000
     12       2.6520      0.00000
     13       2.6766      0.00000
     14       2.7406      0.00000
     15       2.8245      0.00000
     16       2.8418      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.006  -0.001
 -4.032  -6.861  -0.005   0.011  -0.001
 -0.003  -0.005  -0.340  -0.005   0.001
  0.006   0.011  -0.005  -0.332  -0.001
 -0.001  -0.001   0.001  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.117  -0.253   0.032
 -0.390   0.057  -0.017   0.037  -0.005
  0.117  -0.017   0.005  -0.011   0.001
 -0.253   0.037  -0.011   0.024  -0.003
  0.032  -0.005   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1430: real time      0.1430
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1138: real time      0.1141
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1243: real time      0.1261
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.51005     0.21668    11.08484     0.80867    -6.34119    -1.74975
  Hartree     7.76475     8.17113     9.79091     0.11812    -0.92618    -0.25557
  E(xc)      -5.72143    -5.68463    -5.53793     0.01099    -0.08620    -0.02378
  Local     -14.53649   -16.77165   -25.68041    -0.65861     5.16438     1.42504
  n-local    -4.83699    -4.94514    -5.37608    -0.03227     0.25323     0.06988
  augment     0.24396     0.23797     0.21403    -0.00180     0.01407     0.00388
  Kinetic    19.53344    18.36652    13.71542    -0.34847     2.73284     0.75407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05306    -0.39938    -1.77949    -0.10336     0.81095     0.22376
  in kB      -0.08501    -0.63987    -2.85105    -0.16560     1.29928     0.35851
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.081      -0.582      -2.836      -0.150       1.329       0.367

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.213E+01 0.772E+01 -.167E+02   -.229E+01 -.828E+01 0.179E+02   0.447E+00 0.162E+01 -.350E+01   -.330E-05 -.486E-05 0.127E-04
   -.213E+01 -.772E+01 0.167E+02   0.229E+01 0.828E+01 -.179E+02   -.447E+00 -.162E+01 0.350E+01   0.103E-07 0.622E-05 -.274E-04
 -----------------------------------------------------------------------------------------------
   0.110E-05 -.237E-05 0.124E-04   0.000E+00 0.000E+00 0.000E+00   0.709E-06 0.183E-06 0.268E-05   -.329E-05 0.136E-05 -.146E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95113      4.82289      5.38324         0.292178      1.058644     -2.291241
      5.04887      5.17711      4.61676        -0.292180     -1.058645      2.291241
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168309 eV

  energy  without entropy=       -6.63168309  energy(sigma->0) =       -6.63168309
 d Force =-0.2676465E-05[-0.353E-03, 0.348E-03]  d Energy =-0.4819037E-05 0.214E-05
 d Force =-0.1062251E-04[ 0.273E-02,-0.275E-02]  d Ewald  =-0.1062388E-04 0.137E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1589: real time      0.1589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631683  see above
  kinetic energy EKIN   =         0.024261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.54 K)
  nose potential ES     =         0.000050
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
    WAVPRE:  cpu time      0.0775: real time      0.0775
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.3791: real time      1.3827


--------------------------------------- Ionic step      147  -------------------------------------------




--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0788
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1241: real time      0.1241
    MIXING:  cpu time      0.1213: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4423: real time      0.4428

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4275632E-05  (-0.8548626E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.12472E-04    rms(broyden)= 0.12356E-04
  rms(prec ) = 0.41826E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148386
  -Hartree energ DENC   =       -25.72676500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766025
  PAW double counting   =        17.68298779      -17.72289830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783313
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167810 eV

  energy without entropy =       -6.63167810  energy(sigma->0) =       -6.63167810


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1652: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8509275E-06  (-0.3495650E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148386
  -Hartree energ DENC   =       -25.72675630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765749
  PAW double counting   =        17.68293297      -17.72284320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784021
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167895 eV

  energy without entropy =       -6.63167895  energy(sigma->0) =       -6.63167895


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4155     alpha+bet : -0.0552

 val. band max:       -9.8589201039   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1872849168   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6716351870
 Fermi energy:        -9.7838375141

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1873      0.00000
      3       0.0126      0.00000
      4       0.9054      0.00000
      5       0.9101      0.00000
      6       1.3310      0.00000
      7       1.3529      0.00000
      8       1.3625      0.00000
      9       1.8020      0.00000
     10       2.2121      0.00000
     11       2.2261      0.00000
     12       2.6714      0.00000
     13       2.6837      0.00000
     14       2.7111      0.00000
     15       2.8232      0.00000
     16       2.8311      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.003   0.006  -0.001
 -4.032  -6.861  -0.005   0.011  -0.001
 -0.003  -0.005  -0.340  -0.005   0.001
  0.006   0.011  -0.005  -0.332  -0.001
 -0.001  -0.001   0.001  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.112  -0.255   0.031
 -0.390   0.057  -0.017   0.037  -0.005
  0.112  -0.017   0.005  -0.011   0.001
 -0.255   0.037  -0.011   0.025  -0.003
  0.031  -0.005   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1442: real time      0.1442
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1244: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.52653    -0.00174    11.31975     0.74908    -6.15368    -1.69858
  Hartree     7.76229     8.13857     9.82592     0.10942    -0.89878    -0.24809
  E(xc)      -5.72167    -5.68759    -5.53477     0.01018    -0.08365    -0.02309
  Local     -14.52298   -16.59261   -25.87297    -0.61008     5.01166     1.38336
  n-local    -4.83633    -4.93648    -5.38540    -0.02989     0.24574     0.06784
  augment     0.24400     0.23843     0.21349    -0.00166     0.01366     0.00377
  Kinetic    19.54048    18.45998    13.61486    -0.32280     2.65200     0.73201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05099    -0.37168    -1.80936    -0.09574     0.78694     0.21722
  in kB      -0.08170    -0.59550    -2.89891    -0.15339     1.26082     0.34802
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.077      -0.536      -2.885      -0.137       1.290       0.356

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.743E+01 -.169E+02   -.220E+01 -.797E+01 0.181E+02   0.430E+00 0.156E+01 -.353E+01   0.220E-05 0.117E-04 0.845E-05
   -.205E+01 -.743E+01 0.169E+02   0.220E+01 0.797E+01 -.181E+02   -.430E+00 -.156E+01 0.353E+01   -.361E-05 -.151E-04 0.840E-05
 -----------------------------------------------------------------------------------------------
   0.127E-05 0.785E-05 -.194E-04   0.000E+00 0.000E+00 0.000E+00   -.139E-06 0.766E-06 -.257E-05   -.141E-05 -.336E-05 0.169E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95296      4.82957      5.38648         0.281225      1.018694     -2.310661
      5.04704      5.17043      4.61352        -0.281225     -1.018689      2.310655
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000005     -0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167895 eV

  energy  without entropy=       -6.63167895  energy(sigma->0) =       -6.63167895
 d Force =-0.3176953E-05[-0.353E-03, 0.347E-03]  d Energy =-0.4139036E-05 0.962E-06
 d Force =-0.1073511E-04[ 0.272E-02,-0.275E-02]  d Ewald  =-0.1073650E-04 0.140E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631679  see above
  kinetic energy EKIN   =         0.024227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.14 K)
  nose potential ES     =         0.000083
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0779: real time      0.0782
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3695: real time      1.3716


--------------------------------------- Ionic step      148  -------------------------------------------




--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1318: real time      0.1319
    MIXING:  cpu time      0.1210: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4556: real time      0.4575

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4047132E-06  (-0.7388146E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.19523E-04    rms(broyden)= 0.19458E-04
  rms(prec ) = 0.24748E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149466
  -Hartree energ DENC   =       -25.72651797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761032
  PAW double counting   =        17.68352354      -17.72343110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71804438
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167851 eV

  energy without entropy =       -6.63167851  energy(sigma->0) =       -6.63167851


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1654: real time      0.1655

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2063731E-06  (-0.9105783E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149466
  -Hartree energ DENC   =       -25.72657758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761903
  PAW double counting   =        17.68366463      -17.72357291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71799298
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167871 eV

  energy without entropy =       -6.63167871  energy(sigma->0) =       -6.63167871


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3997     alpha+bet : -0.0552

 val. band max:       -9.8589964900   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1735176478   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6854788422
 Fermi energy:        -9.7837497548

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1735      0.00000
      3       0.0141      0.00000
      4       0.9054      0.00000
      5       0.9136      0.00000
      6       1.3394      0.00000
      7       1.3668      0.00000
      8       1.3943      0.00000
      9       1.8150      0.00000
     10       2.2367      0.00000
     11       2.2631      0.00000
     12       2.6768      0.00000
     13       2.6923      0.00000
     14       2.7163      0.00000
     15       2.8363      0.00000
     16       2.8588      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.006  -0.001
 -4.032  -6.861  -0.005   0.012  -0.001
 -0.002  -0.005  -0.341  -0.005   0.001
  0.006   0.012  -0.005  -0.332  -0.001
 -0.001  -0.001   0.001  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.108  -0.257   0.030
 -0.390   0.057  -0.016   0.038  -0.004
  0.108  -0.016   0.004  -0.010   0.001
 -0.257   0.038  -0.010   0.025  -0.003
  0.030  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1480: real time      0.1481
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1223: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.54252    -0.21336    11.54737     0.69133    -5.95830    -1.64525
  Hartree     7.75992     8.10705     9.85985     0.10098    -0.87025    -0.24030
  E(xc)      -5.72183    -5.69040    -5.53166     0.00940    -0.08100    -0.02236
  Local     -14.50989   -16.41916   -26.05957    -0.56304     4.85255     1.33993
  n-local    -4.83570    -4.92810    -5.39444    -0.02758     0.23794     0.06571
  augment     0.24403     0.23888     0.21298    -0.00153     0.01323     0.00366
  Kinetic    19.54736    18.55058    13.51752    -0.29791     2.56781     0.70903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04888    -0.34476    -1.83820    -0.08835     0.76198     0.21041
  in kB      -0.07831    -0.55237    -2.94512    -0.14155     1.22083     0.33711
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.074      -0.492      -2.932      -0.125       1.249       0.345

 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
 -----------------------------------------------------------------------------------------------
   0.197E+01 0.714E+01 -.170E+02   -.211E+01 -.766E+01 0.182E+02   0.413E+00 0.150E+01 -.356E+01   -.154E-05 -.159E-04 0.337E-04
   -.197E+01 -.714E+01 0.170E+02   0.211E+01 0.766E+01 -.182E+02   -.413E+00 -.150E+01 0.356E+01   0.108E-04 0.274E-04 -.714E-04
 -----------------------------------------------------------------------------------------------
   -.923E-05 -.171E-04 0.506E-04   0.000E+00 0.000E+00 0.000E+00   -.198E-05 -.921E-06 0.443E-05   0.930E-05 0.115E-04 -.378E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95480      4.83630      5.38960         0.270191      0.978467     -2.329362
      5.04520      5.16370      4.61040        -0.270193     -0.978474      2.329380
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000006      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167871 eV

  energy  without entropy=       -6.63167871  energy(sigma->0) =       -6.63167871
 d Force =-0.3597281E-05[-0.353E-03, 0.346E-03]  d Energy =-0.2398412E-06-0.336E-05
 d Force =-0.1080133E-04[ 0.272E-02,-0.274E-02]  d Ewald  =-0.1080274E-04 0.141E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1593: real time      0.1593


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631679  see above
  kinetic energy EKIN   =         0.024218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.04 K)
  nose potential ES     =         0.000089
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.999
    WAVPRE:  cpu time      0.0786: real time      0.0788
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.3869: real time      1.3907


--------------------------------------- Ionic step      149  -------------------------------------------




--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1325: real time      0.1326
    MIXING:  cpu time      0.1213: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4551: real time      0.4554

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5777138E-05  (-0.5815479E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.10470E-04    rms(broyden)= 0.10334E-04
  rms(prec ) = 0.35054E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150548
  -Hartree energ DENC   =       -25.72685304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765225
  PAW double counting   =        17.68529281      -17.72520278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775388
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167273 eV

  energy without entropy =       -6.63167273  energy(sigma->0) =       -6.63167273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1650: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5486825E-06  (-0.8755967E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150548
  -Hartree energ DENC   =       -25.72685634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765344
  PAW double counting   =        17.68526456      -17.72517443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167328 eV

  energy without entropy =       -6.63167328  energy(sigma->0) =       -6.63167328


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4028     alpha+bet : -0.0552

 val. band max:       -9.8588762070   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1764778219   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6823983851
 Fermi energy:        -9.7835888441

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1765      0.00000
      3       0.0150      0.00000
      4       0.9065      0.00000
      5       0.9104      0.00000
      6       1.3255      0.00000
      7       1.3602      0.00000
      8       1.4019      0.00000
      9       1.7959      0.00000
     10       2.2523      0.00000
     11       2.2654      0.00000
     12       2.6780      0.00000
     13       2.6900      0.00000
     14       2.7172      0.00000
     15       2.8115      0.00000
     16       2.8657      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.006  -0.001
 -4.032  -6.861  -0.005   0.012  -0.001
 -0.002  -0.005  -0.341  -0.004   0.000
  0.006   0.012  -0.004  -0.331  -0.001
 -0.001  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.104  -0.259   0.029
 -0.390   0.057  -0.015   0.038  -0.004
  0.104  -0.015   0.004  -0.010   0.001
 -0.259   0.038  -0.010   0.025  -0.003
  0.029  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1460: real time      0.1460
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1151
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1227: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.55798    -0.41804    11.76752     0.63546    -5.75520    -1.58979
  Hartree     7.75759     8.07652     9.89262     0.09282    -0.84058    -0.23220
  E(xc)      -5.72209    -5.69320    -5.52873     0.00864    -0.07824    -0.02161
  Local     -14.49719   -16.25136   -26.23996    -0.51754     4.68712     1.29476
  n-local    -4.83507    -4.91997    -5.40315    -0.02535     0.22983     0.06349
  augment     0.24405     0.23931     0.21247    -0.00141     0.01277     0.00354
  Kinetic    19.55388    18.63806    13.42327    -0.27383     2.48027     0.68513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04706    -0.31893    -1.86622    -0.08121     0.73599     0.20331
  in kB      -0.07539    -0.51098    -2.99001    -0.13011     1.17918     0.32574
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.071      -0.450      -2.978      -0.113       1.206       0.333

 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
 -----------------------------------------------------------------------------------------------
   0.189E+01 0.684E+01 -.171E+02   -.203E+01 -.734E+01 0.184E+02   0.396E+00 0.143E+01 -.359E+01   0.730E-06 -.641E-05 -.112E-05
   -.189E+01 -.684E+01 0.171E+02   0.203E+01 0.734E+01 -.184E+02   -.396E+00 -.143E+01 0.359E+01   -.155E-05 -.123E-04 0.421E-04
 -----------------------------------------------------------------------------------------------
   0.562E-05 0.190E-04 -.479E-04   0.000E+00 0.000E+00 0.000E+00   0.932E-06 0.267E-05 -.500E-05   -.819E-06 -.187E-04 0.410E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95666      4.84309      5.39259         0.259076      0.937935     -2.347247
      5.04334      5.15691      4.60741        -0.259070     -0.937932      2.347235
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000003     -0.000012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167328 eV

  energy  without entropy=       -6.63167328  energy(sigma->0) =       -6.63167328
 d Force =-0.3543858E-05[-0.353E-03, 0.346E-03]  d Energy =-0.5434829E-05 0.189E-05
 d Force =-0.1082110E-04[ 0.272E-02,-0.274E-02]  d Ewald  =-0.1082253E-04 0.143E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1599: real time      0.1602


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631673  see above
  kinetic energy EKIN   =         0.024234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.22 K)
  nose potential ES     =         0.000068
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0779: real time      0.0779
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3841: real time      1.3879


--------------------------------------- Ionic step      150  -------------------------------------------




--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0585: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1287: real time      0.1287
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4524: real time      0.4525

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4033934E-05  (-0.1031173E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.18354E-04    rms(broyden)= 0.18273E-04
  rms(prec ) = 0.47312E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151628
  -Hartree energ DENC   =       -25.72695990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766701
  PAW double counting   =        17.68629016      -17.72619997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766871
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166870 eV

  energy without entropy =       -6.63166870  energy(sigma->0) =       -6.63166870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6807146E-06  (-0.4835772E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151628
  -Hartree energ DENC   =       -25.72689674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765853
  PAW double counting   =        17.68627797      -17.72618755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772429
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166938 eV

  energy without entropy =       -6.63166938  energy(sigma->0) =       -6.63166938


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4047     alpha+bet : -0.0552

 val. band max:       -9.8588621463   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1782261655   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6806359808
 Fermi energy:        -9.7835839413

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1782      0.00000
      3       0.0140      0.00000
      4       0.9070      0.00000
      5       0.9151      0.00000
      6       1.3219      0.00000
      7       1.3583      0.00000
      8       1.4003      0.00000
      9       1.7778      0.00000
     10       2.2618      0.00000
     11       2.2625      0.00000
     12       2.6716      0.00000
     13       2.6839      0.00000
     14       2.7294      0.00000
     15       2.8071      0.00000
     16       2.8642      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.006  -0.001
 -4.032  -6.861  -0.004   0.012  -0.001
 -0.002  -0.004  -0.341  -0.004   0.000
  0.006   0.012  -0.004  -0.331  -0.001
 -0.001  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.099  -0.261   0.027
 -0.390   0.057  -0.015   0.038  -0.004
  0.099  -0.015   0.004  -0.010   0.001
 -0.261   0.038  -0.010   0.026  -0.003
  0.027  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1455: real time      0.1457
    FORLOC:  cpu time      0.0099: real time      0.0100
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.1128: real time      0.1129
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1226: real time      0.1226
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.57291    -0.61560    11.98002     0.58152    -5.54451    -1.53225
  Hartree     7.75536     8.04707     9.92428     0.08494    -0.80981    -0.22380
  E(xc)      -5.72230    -5.69588    -5.52586     0.00790    -0.07537    -0.02083
  Local     -14.48495   -16.08942   -26.41414    -0.47360     4.51554     1.24790
  n-local    -4.83448    -4.91214    -5.41157    -0.02320     0.22142     0.06120
  augment     0.24408     0.23975     0.21199    -0.00129     0.01230     0.00341
  Kinetic    19.56026    18.72260    13.33232    -0.25058     2.38948     0.66033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04519    -0.29387    -1.89322    -0.07431     0.70905     0.19596
  in kB      -0.07240    -0.47083    -3.03327    -0.11905     1.13603     0.31396
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.068      -0.409      -3.022      -0.102       1.162       0.321

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+01 0.655E+01 -.172E+02   -.194E+01 -.702E+01 0.185E+02   0.379E+00 0.137E+01 -.362E+01   0.238E-05 0.135E-04 -.556E-04
   -.181E+01 -.655E+01 0.172E+02   0.194E+01 0.702E+01 -.185E+02   -.379E+00 -.137E+01 0.362E+01   0.958E-07 0.100E-04 0.333E-05
 -----------------------------------------------------------------------------------------------
   -.509E-05 -.303E-04 0.677E-04   0.000E+00 0.000E+00 0.000E+00   -.633E-07 -.289E-05 0.534E-05   0.247E-05 0.236E-04 -.523E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95853      4.84993      5.39545         0.247879      0.897090     -2.364348
      5.04147      5.15007      4.60455        -0.247882     -0.897099      2.364369
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000010      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166938 eV

  energy  without entropy=       -6.63166938  energy(sigma->0) =       -6.63166938
 d Force =-0.2966082E-05[-0.352E-03, 0.346E-03]  d Energy =-0.3901902E-05 0.936E-06
 d Force =-0.1079434E-04[ 0.273E-02,-0.275E-02]  d Ewald  =-0.1079578E-04 0.144E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1597: real time      0.1598


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631669  see above
  kinetic energy EKIN   =         0.024275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.70 K)
  nose potential ES     =         0.000021
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
    WAVPRE:  cpu time      0.0787: real time      0.0786
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.3822: real time      1.3841


--------------------------------------- Ionic step      151  -------------------------------------------




--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0435: real time      0.0452
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1261
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4335: real time      0.4356

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2442020E-06  (-0.6998331E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.27262E-04    rms(broyden)= 0.27214E-04
  rms(prec ) = 0.37977E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152700
  -Hartree energ DENC   =       -25.72670533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763595
  PAW double counting   =        17.68751819      -17.72742733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790385
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166894 eV

  energy without entropy =       -6.63166894  energy(sigma->0) =       -6.63166894


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0582: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1803: real time      0.1804

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3219283E-06  (-0.1288875E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152700
  -Hartree energ DENC   =       -25.72674188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764140
  PAW double counting   =        17.68749491      -17.72740426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787286
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166926 eV

  energy without entropy =       -6.63166926  energy(sigma->0) =       -6.63166926


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4017     alpha+bet : -0.0552

 val. band max:       -9.8589364302   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1746631588   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6842732714
 Fermi energy:        -9.7836213304

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1747      0.00000
      3       0.0126      0.00000
      4       0.9091      0.00000
      5       0.9206      0.00000
      6       1.3310      0.00000
      7       1.3668      0.00000
      8       1.3955      0.00000
      9       1.7735      0.00000
     10       2.2598      0.00000
     11       2.2672      0.00000
     12       2.6651      0.00000
     13       2.6817      0.00000
     14       2.7392      0.00000
     15       2.8204      0.00000
     16       2.8704      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.006  -0.001
 -4.032  -6.861  -0.004   0.012  -0.001
 -0.002  -0.004  -0.341  -0.004   0.000
  0.006   0.012  -0.004  -0.331  -0.001
 -0.001  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.095  -0.263   0.026
 -0.390   0.057  -0.014   0.039  -0.004
  0.095  -0.014   0.003  -0.009   0.001
 -0.263   0.039  -0.009   0.026  -0.003
  0.026  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1475: real time      0.1475
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0197
    STRESS:  cpu time      0.1240: real time      0.1240
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1196: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.58730    -0.80587    12.18470     0.52956    -5.32640    -1.47267
  Hartree     7.75323     8.01873     9.95481     0.07735    -0.77796    -0.21510
  E(xc)      -5.72247    -5.69842    -5.52308     0.00720    -0.07241    -0.02002
  Local     -14.47317   -15.93347   -26.58196    -0.43128     4.33792     1.19938
  n-local    -4.83392    -4.90461    -5.41970    -0.02112     0.21271     0.05882
  augment     0.24411     0.24019     0.21153    -0.00118     0.01181     0.00327
  Kinetic    19.56648    18.80409    13.24476    -0.22819     2.29550     0.63466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04329    -0.26961    -1.91920    -0.06766     0.68118     0.18834
  in kB      -0.06936    -0.43196    -3.07490    -0.10841     1.09138     0.30176
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.065      -0.369      -3.065      -0.091       1.116       0.309

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+01 0.624E+01 -.174E+02   -.185E+01 -.670E+01 0.186E+02   0.362E+00 0.131E+01 -.364E+01   -.965E-05 -.356E-04 0.633E-04
   -.173E+01 -.624E+01 0.174E+02   0.185E+01 0.670E+01 -.186E+02   -.362E+00 -.131E+01 0.364E+01   -.472E-05 -.150E-04 0.490E-04
 -----------------------------------------------------------------------------------------------
   0.161E-04 0.622E-04 -.156E-03   0.000E+00 0.000E+00 0.000E+00   0.904E-06 0.624E-05 -.119E-04   -.144E-04 -.506E-04 0.112E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96041      4.85682      5.39819         0.236618      0.855942     -2.380781
      5.03959      5.14318      4.60181        -0.236616     -0.855924      2.380725
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000018     -0.000055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166926 eV

  energy  without entropy=       -6.63166926  energy(sigma->0) =       -6.63166926
 d Force =-0.2095862E-05[-0.352E-03, 0.348E-03]  d Energy =-0.1145843E-06-0.198E-05
 d Force =-0.1072083E-04[ 0.273E-02,-0.275E-02]  d Ewald  =-0.1072227E-04 0.144E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1595


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631669  see above
  kinetic energy EKIN   =         0.024342
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.48 K)
  nose potential ES     =        -0.000052
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0788: real time      0.0788
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3860: real time      1.3903


--------------------------------------- Ionic step      152  -------------------------------------------




--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0784
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1265: real time      0.1265
    MIXING:  cpu time      0.1195: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4342: real time      0.4344

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2457077E-05  (-0.7784741E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.33496E-04    rms(broyden)= 0.33442E-04
  rms(prec ) = 0.49647E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153761
  -Hartree energ DENC   =       -25.72675767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765476
  PAW double counting   =        17.68833510      -17.72824520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787751
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166648 eV

  energy without entropy =       -6.63166648  energy(sigma->0) =       -6.63166648


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1798: real time      0.1799

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4054233E-06  (-0.1302158E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153761
  -Hartree energ DENC   =       -25.72673211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764976
  PAW double counting   =        17.68832318      -17.72823302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789874
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166689 eV

  energy without entropy =       -6.63166689  energy(sigma->0) =       -6.63166689


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1653
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4126     alpha+bet : -0.0552

 val. band max:       -9.8589493701   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1841089736   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6748403965
 Fermi energy:        -9.7838143562

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1841      0.00000
      3       0.0117      0.00000
      4       0.9075      0.00000
      5       0.9152      0.00000
      6       1.3362      0.00000
      7       1.3547      0.00000
      8       1.3657      0.00000
      9       1.7869      0.00000
     10       2.2245      0.00000
     11       2.2323      0.00000
     12       2.6673      0.00000
     13       2.6775      0.00000
     14       2.7256      0.00000
     15       2.8275      0.00000
     16       2.8399      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.006  -0.001
 -4.032  -6.861  -0.004   0.012  -0.001
 -0.002  -0.004  -0.341  -0.004   0.000
  0.006   0.012  -0.004  -0.331  -0.001
 -0.001  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.090  -0.265   0.025
 -0.390   0.057  -0.013   0.039  -0.004
  0.090  -0.013   0.003  -0.009   0.001
 -0.265   0.039  -0.009   0.026  -0.002
  0.025  -0.004   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1485: real time      0.1505
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0170: real time      0.0170
    MIXING:  cpu time      0.1221: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.60113    -0.98868    12.38135     0.47962    -5.10100    -1.41109
  Hartree     7.75117     7.99148     9.98413     0.07006    -0.74504    -0.20610
  E(xc)      -5.72267    -5.70090    -5.52043     0.00652    -0.06934    -0.01918
  Local     -14.46183   -15.78362   -26.74317    -0.39061     4.15434     1.14922
  n-local    -4.83337    -4.89736    -5.42750    -0.01913     0.20371     0.05636
  augment     0.24414     0.24062     0.21110    -0.00107     0.01131     0.00313
  Kinetic    19.57240    18.88234    13.16057    -0.20667     2.19836     0.60812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04155    -0.24637    -1.94421    -0.06128     0.65235     0.18047
  in kB      -0.06657    -0.39473    -3.11497    -0.09819     1.04518     0.28914
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.062      -0.330      -3.106      -0.081       1.069       0.296

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.164E+01 0.594E+01 -.175E+02   -.176E+01 -.637E+01 0.187E+02   0.344E+00 0.125E+01 -.366E+01   0.788E-05 0.359E-04 -.809E-04
   -.164E+01 -.594E+01 0.175E+02   0.176E+01 0.637E+01 -.187E+02   -.344E+00 -.125E+01 0.366E+01   0.582E-05 0.271E-04 -.842E-04
 -----------------------------------------------------------------------------------------------
   -.201E-04 -.846E-04 0.222E-03   0.000E+00 0.000E+00 0.000E+00   -.115E-05 -.863E-05 0.182E-04   0.137E-04 0.630E-04 -.165E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96232      4.86378      5.40081         0.225253      0.814341     -2.396313
      5.03768      5.13622      4.59919        -0.225260     -0.814371      2.396388
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000030      0.000075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166689 eV

  energy  without entropy=       -6.63166689  energy(sigma->0) =       -6.63166689
 d Force =-0.1495266E-05[-0.353E-03, 0.350E-03]  d Energy =-0.2373582E-05 0.878E-06
 d Force =-0.1060029E-04[ 0.274E-02,-0.276E-02]  d Ewald  =-0.1061154E-04 0.112E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1568: real time      0.1568


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631667  see above
  kinetic energy EKIN   =         0.024433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.54 K)
  nose potential ES     =        -0.000151
  nose kinetic   EPS    =         0.000014
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
    WAVPRE:  cpu time      0.0794: real time      0.0794
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3787: real time      1.3821


--------------------------------------- Ionic step      153  -------------------------------------------




--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0773
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1255: real time      0.1258
    MIXING:  cpu time      0.1196: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4396: real time      0.4400

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5919593E-05  (-0.6248502E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.32388E-04    rms(broyden)= 0.32335E-04
  rms(prec ) = 0.66711E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154805
  -Hartree energ DENC   =       -25.72658505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763896
  PAW double counting   =        17.68893909      -17.72884838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71803966
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166056 eV

  energy without entropy =       -6.63166056  energy(sigma->0) =       -6.63166056


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0577
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1230: real time      0.1230
    MIXING:  cpu time      0.1233: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4124: real time      0.4125

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1053099E-05  (-0.6972588E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.22944E-04    rms(broyden)= 0.22940E-04
  rms(prec ) = 0.54453E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7000
  2.7000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154805
  -Hartree energ DENC   =       -25.72661671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764096
  PAW double counting   =        17.68897360      -17.72888299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71801095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166162 eV

  energy without entropy =       -6.63166162  energy(sigma->0) =       -6.63166162


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0588: real time      0.0588
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1244: real time      0.1247
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4298: real time      0.4302

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2970203E-05  (-0.4768520E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.20462E-04    rms(broyden)= 0.20461E-04
  rms(prec ) = 0.38126E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4225
  1.4225  1.4225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154805
  -Hartree energ DENC   =       -25.72672727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764883
  PAW double counting   =        17.68904144      -17.72895126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791082
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166459 eV

  energy without entropy =       -6.63166459  energy(sigma->0) =       -6.63166459


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0659: real time      0.0677
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1729: real time      0.1747

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3651701E-07  (-0.1467306E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154805
  -Hartree energ DENC   =       -25.72671640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764739
  PAW double counting   =        17.68901943      -17.72892916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792028
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166455 eV

  energy without entropy =       -6.63166455  energy(sigma->0) =       -6.63166455


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1653
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4137     alpha+bet : -0.0552

 val. band max:       -9.8589601409   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1855683342   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6733918067
 Fermi energy:        -9.7838490693

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1856      0.00000
      3       0.0122      0.00000
      4       0.9074      0.00000
      5       0.9110      0.00000
      6       1.3327      0.00000
      7       1.3554      0.00000
      8       1.3641      0.00000
      9       1.7965      0.00000
     10       2.2200      0.00000
     11       2.2279      0.00000
     12       2.6725      0.00000
     13       2.6795      0.00000
     14       2.7168      0.00000
     15       2.8251      0.00000
     16       2.8359      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.006  -0.001
 -4.032  -6.861  -0.004   0.012  -0.001
 -0.002  -0.004  -0.341  -0.004   0.000
  0.006   0.012  -0.004  -0.331  -0.001
 -0.001  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.085  -0.266   0.024
 -0.390   0.057  -0.013   0.039  -0.003
  0.085  -0.013   0.003  -0.009   0.001
 -0.266   0.039  -0.009   0.027  -0.002
  0.024  -0.003   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1438: real time      0.1438
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1135: real time      0.1136
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1244: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.61439    -1.16383    12.56977     0.43176    -4.86845    -1.34755
  Hartree     7.74919     7.96538    10.01222     0.06307    -0.71107    -0.19682
  E(xc)      -5.72284    -5.70326    -5.51789     0.00587    -0.06618    -0.01832
  Local     -14.45097   -15.64005   -26.89763    -0.35164     3.96495     1.09747
  n-local    -4.83285    -4.89042    -5.43498    -0.01722     0.19443     0.05382
  augment     0.24417     0.24104     0.21069    -0.00096     0.01080     0.00299
  Kinetic    19.57809    18.95731    13.07993    -0.18605     2.09813     0.58074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03985    -0.22409    -1.96813    -0.05516     0.62261     0.17234
  in kB      -0.06385    -0.35903    -3.15330    -0.08838     0.99753     0.27611
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.059      -0.294      -3.145      -0.071       1.021       0.282

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.156E+01 0.564E+01 -.176E+02   -.167E+01 -.604E+01 0.189E+02   0.327E+00 0.118E+01 -.369E+01   0.574E-05 0.233E-04 -.471E-04
   -.156E+01 -.564E+01 0.176E+02   0.167E+01 0.604E+01 -.189E+02   -.327E+00 -.118E+01 0.369E+01   0.469E-05 0.166E-04 -.679E-04
 -----------------------------------------------------------------------------------------------
   -.139E-04 -.530E-04 0.155E-03   0.000E+00 0.000E+00 0.000E+00   -.119E-05 -.498E-05 0.122E-04   0.104E-04 0.399E-04 -.115E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96424      4.87079      5.40330         0.213793      0.772371     -2.411200
      5.03576      5.12921      4.59670        -0.213798     -0.772389      2.411252
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000018      0.000052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166455 eV

  energy  without entropy=       -6.63166455  energy(sigma->0) =       -6.63166455
 d Force =-0.1661550E-05[-0.355E-03, 0.352E-03]  d Energy =-0.2338232E-05 0.677E-06
 d Force =-0.1043204E-04[ 0.275E-02,-0.277E-02]  d Ewald  =-0.1043347E-04 0.143E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1555: real time      0.1558


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631665  see above
  kinetic energy EKIN   =         0.024547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.85 K)
  nose potential ES     =        -0.000272
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0803: real time      0.0803
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      2.2177: real time      2.2222


--------------------------------------- Ionic step      154  -------------------------------------------




--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0589: real time      0.0589
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1209: real time      0.1210
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4456: real time      0.4457

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3991363E-05  (-0.2317133E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.19277E-04    rms(broyden)= 0.19218E-04
  rms(prec ) = 0.54836E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155827
  -Hartree energ DENC   =       -25.72695167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765676
  PAW double counting   =        17.68927010      -17.72917962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166059 eV

  energy without entropy =       -6.63166059  energy(sigma->0) =       -6.63166059


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0566
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0435: real time      0.0442
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6974265E-06  (-0.6269410E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155827
  -Hartree energ DENC   =       -25.72691327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765295
  PAW double counting   =        17.68921859      -17.72912800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773626
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166129 eV

  energy without entropy =       -6.63166129  energy(sigma->0) =       -6.63166129


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4048     alpha+bet : -0.0552

 val. band max:       -9.8588681307   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785957964   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6802723343
 Fermi energy:        -9.7835965532

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1786      0.00000
      3       0.0152      0.00000
      4       0.9068      0.00000
      5       0.9099      0.00000
      6       1.3193      0.00000
      7       1.3569      0.00000
      8       1.4024      0.00000
      9       1.7839      0.00000
     10       2.2624      0.00000
     11       2.2641      0.00000
     12       2.6784      0.00000
     13       2.6856      0.00000
     14       2.7225      0.00000
     15       2.8043      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  -0.002   0.006  -0.000
 -4.032  -6.861  -0.004   0.012  -0.001
 -0.002  -0.004  -0.341  -0.004   0.000
  0.006   0.012  -0.004  -0.331  -0.001
 -0.000  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.081  -0.268   0.022
 -0.390   0.057  -0.012   0.039  -0.003
  0.081  -0.012   0.002  -0.008   0.001
 -0.268   0.039  -0.008   0.027  -0.002
  0.022  -0.003   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1443: real time      0.1446
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1224: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.62706    -1.33111    12.74973     0.38604    -4.62892    -1.28208
  Hartree     7.74729     7.94044    10.03900     0.05639    -0.67608    -0.18726
  E(xc)      -5.72302    -5.70553    -5.51547     0.00525    -0.06292    -0.01743
  Local     -14.44057   -15.50292   -27.04509    -0.31440     3.76987     1.04415
  n-local    -4.83234    -4.88378    -5.44211    -0.01539     0.18486     0.05121
  augment     0.24420     0.24141     0.21030    -0.00085     0.01027     0.00284
  Kinetic    19.58344    19.02881    13.00294    -0.16634     1.99489     0.55252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03832    -0.20293    -1.99095    -0.04931     0.59197     0.16396
  in kB      -0.06140    -0.32513    -3.18986    -0.07901     0.94844     0.26270
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.056      -0.259      -3.182      -0.061       0.971       0.269

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E+01 0.533E+01 -.177E+02   -.158E+01 -.571E+01 0.190E+02   0.309E+00 0.112E+01 -.371E+01   0.557E-05 0.167E-04 -.670E-04
   -.148E+01 -.533E+01 0.177E+02   0.158E+01 0.571E+01 -.190E+02   -.309E+00 -.112E+01 0.371E+01   0.616E-05 0.229E-04 -.195E-04
 -----------------------------------------------------------------------------------------------
   -.148E-04 -.490E-04 0.115E-03   0.000E+00 0.000E+00 0.000E+00   -.238E-05 -.723E-05 0.941E-05   0.117E-04 0.397E-04 -.865E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96617      4.87786      5.40566         0.202222      0.729996     -2.425311
      5.03383      5.12214      4.59434        -0.202228     -0.730012      2.425349
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000017      0.000038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166129 eV

  energy  without entropy=       -6.63166129  energy(sigma->0) =       -6.63166129
 d Force =-0.2497221E-05[-0.358E-03, 0.353E-03]  d Energy =-0.3257419E-05 0.760E-06
 d Force =-0.1021544E-04[ 0.277E-02,-0.279E-02]  d Ewald  =-0.1022666E-04 0.112E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1579: real time      0.1596


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631661  see above
  kinetic energy EKIN   =         0.024680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.40 K)
  nose potential ES     =        -0.000415
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0826: real time      0.0827
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      1.3738: real time      1.3780


--------------------------------------- Ionic step      155  -------------------------------------------




--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0777
    SETDIJ:  cpu time      0.0677: real time      0.0677
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1244: real time      0.1246
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4426: real time      0.4431

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6920121E-05  (-0.4045912E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.28131E-04    rms(broyden)= 0.28068E-04
  rms(prec ) = 0.81926E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156822
  -Hartree energ DENC   =       -25.72701773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766455
  PAW double counting   =        17.68911938      -17.72902858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764594
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165367 eV

  energy without entropy =       -6.63165367  energy(sigma->0) =       -6.63165367


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0571
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1235: real time      0.1235
    MIXING:  cpu time      0.1238: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4205: real time      0.4206

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1209828E-05  (-0.1144270E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.20505E-04    rms(broyden)= 0.20500E-04
  rms(prec ) = 0.70158E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4552
  2.4552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156822
  -Hartree energ DENC   =       -25.72699646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766285
  PAW double counting   =        17.68915712      -17.72906643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71766663
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165488 eV

  energy without entropy =       -6.63165488  energy(sigma->0) =       -6.63165488


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0575
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1229: real time      0.1231
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4132: real time      0.4136

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4173583E-05  (-0.8000232E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.21442E-04    rms(broyden)= 0.21441E-04
  rms(prec ) = 0.42688E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4689
  0.9975  1.9403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156822
  -Hartree energ DENC   =       -25.72686465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764956
  PAW double counting   =        17.68924993      -17.72915934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778921
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165906 eV

  energy without entropy =       -6.63165906  energy(sigma->0) =       -6.63165906


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0586: real time      0.0586
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1814: real time      0.1815

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3335010E-06  (-0.2559375E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156822
  -Hartree energ DENC   =       -25.72685755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764947
  PAW double counting   =        17.68925015      -17.72915956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779655
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165939 eV

  energy without entropy =       -6.63165939  energy(sigma->0) =       -6.63165939


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4021     alpha+bet : -0.0552

 val. band max:       -9.8588982746   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1758440726   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6830542020
 Fermi energy:        -9.7835990035

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1758      0.00000
      3       0.0150      0.00000
      4       0.9084      0.00000
      5       0.9110      0.00000
      6       1.3225      0.00000
      7       1.3624      0.00000
      8       1.4041      0.00000
      9       1.7875      0.00000
     10       2.2643      0.00000
     11       2.2660      0.00000
     12       2.6798      0.00000
     13       2.6858      0.00000
     14       2.7239      0.00000
     15       2.8093      0.00000
     16       2.8677      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.006  -0.000
 -4.032  -6.861  -0.003   0.012  -0.001
 -0.002  -0.003  -0.342  -0.003   0.000
  0.006   0.012  -0.003  -0.330  -0.001
 -0.000  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.076  -0.269   0.021
 -0.390   0.057  -0.011   0.040  -0.003
  0.076  -0.011   0.002  -0.008   0.001
 -0.269   0.040  -0.008   0.027  -0.002
  0.021  -0.003   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1446: real time      0.1446
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1133: real time      0.1150
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63913    -1.49029    12.92098     0.34251    -4.38258    -1.21474
  Hartree     7.74550     7.91672    10.06453     0.05003    -0.64010    -0.17742
  E(xc)      -5.72318    -5.70767    -5.51315     0.00466    -0.05957    -0.01651
  Local     -14.43068   -15.37244   -27.18548    -0.27894     3.56925     0.98931
  n-local    -4.83187    -4.87747    -5.44890    -0.01366     0.17503     0.04852
  augment     0.24422     0.24174     0.20992    -0.00076     0.00972     0.00269
  Kinetic    19.58863    19.09695    12.92965    -0.14759     1.88873     0.52350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03678    -0.18272    -2.01271    -0.04375     0.56047     0.15535
  in kB      -0.05893    -0.29275    -3.22471    -0.07010     0.89797     0.24890
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.054      -0.225      -3.218      -0.052       0.919       0.255

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.139E+01 0.502E+01 -.178E+02   -.149E+01 -.538E+01 0.191E+02   0.291E+00 0.105E+01 -.373E+01   0.504E-05 0.169E-04 -.628E-04
   -.139E+01 -.502E+01 0.178E+02   0.149E+01 0.538E+01 -.191E+02   -.291E+00 -.105E+01 0.373E+01   0.511E-05 0.197E-04 -.312E-04
 -----------------------------------------------------------------------------------------------
   -.112E-04 -.425E-04 0.129E-03   0.000E+00 0.000E+00 0.000E+00   -.121E-05 -.505E-05 0.970E-05   0.101E-04 0.367E-04 -.940E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96812      4.88500      5.40790         0.190562      0.687288     -2.438675
      5.03188      5.11500      4.59210        -0.190565     -0.687299      2.438720
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000011      0.000045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165939 eV

  energy  without entropy=       -6.63165939  energy(sigma->0) =       -6.63165939
 d Force =-0.3451662E-05[-0.361E-03, 0.354E-03]  d Energy =-0.1900636E-05-0.155E-05
 d Force =-0.9949945E-05[ 0.278E-02,-0.280E-02]  d Ewald  =-0.9951337E-05 0.139E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631659  see above
  kinetic energy EKIN   =         0.024832
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.16 K)
  nose potential ES     =        -0.000577
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0786: real time      0.0787
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      2.2187: real time      2.2229


--------------------------------------- Ionic step      156  -------------------------------------------




--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1235: real time      0.1235
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4325: real time      0.4326

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1484550E-04  (-0.8443986E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.25423E-04    rms(broyden)= 0.25380E-04
  rms(prec ) = 0.89771E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157786
  -Hartree energ DENC   =       -25.72644856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763651
  PAW double counting   =        17.68916638      -17.72907619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71818664
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164421 eV

  energy without entropy =       -6.63164421  energy(sigma->0) =       -6.63164421


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0430: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1239: real time      0.1242
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4122: real time      0.4129

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2063058E-05  (-0.1362707E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.19041E-04    rms(broyden)= 0.19037E-04
  rms(prec ) = 0.77916E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8476
  1.8476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157786
  -Hartree energ DENC   =       -25.72648782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763766
  PAW double counting   =        17.68912427      -17.72903396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71815072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164628 eV

  energy without entropy =       -6.63164628  energy(sigma->0) =       -6.63164628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0573
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0431: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1244: real time      0.1244
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4143: real time      0.4144

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7175733E-05  (-0.1001139E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.13715E-04    rms(broyden)= 0.13714E-04
  rms(prec ) = 0.39916E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7467
  1.0827  2.4107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157786
  -Hartree energ DENC   =       -25.72670547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765121
  PAW double counting   =        17.68903419      -17.72894397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795371
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165345 eV

  energy without entropy =       -6.63165345  energy(sigma->0) =       -6.63165345


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1372: real time      0.1389
    MIXING:  cpu time      0.1221: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4324: real time      0.4345

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3338798E-05  (-0.6609614E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.87176E-05    rms(broyden)= 0.87174E-05
  rms(prec ) = 0.16597E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4809
  7.3532  1.0270  2.0624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157786
  -Hartree energ DENC   =       -25.72678847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765215
  PAW double counting   =        17.68896030      -17.72886996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787510
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165679 eV

  energy without entropy =       -6.63165679  energy(sigma->0) =       -6.63165679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1730: real time      0.1731

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9396806E-06  (-0.3571110E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157786
  -Hartree energ DENC   =       -25.72678897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764686
  PAW double counting   =        17.68892362      -17.72883310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787043
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165773 eV

  energy without entropy =       -6.63165773  energy(sigma->0) =       -6.63165773


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3948     alpha+bet : -0.0552

 val. band max:       -9.8589352134   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697297068   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6892055066
 Fermi energy:        -9.7836440269

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1697      0.00000
      3       0.0136      0.00000
      4       0.9114      0.00000
      5       0.9136      0.00000
      6       1.3428      0.00000
      7       1.3700      0.00000
      8       1.4038      0.00000
      9       1.8069      0.00000
     10       2.2633      0.00000
     11       2.2681      0.00000
     12       2.6803      0.00000
     13       2.6859      0.00000
     14       2.7259      0.00000
     15       2.8422      0.00000
     16       2.8663      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.002   0.006  -0.000
 -4.032  -6.861  -0.003   0.012  -0.001
 -0.002  -0.003  -0.342  -0.003   0.000
  0.006   0.012  -0.003  -0.330  -0.001
 -0.000  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.071  -0.271   0.020
 -0.390   0.057  -0.010   0.040  -0.003
  0.071  -0.010   0.002  -0.007   0.001
 -0.271   0.040  -0.007   0.028  -0.002
  0.020  -0.003   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1522: real time      0.1523
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1142: real time      0.1142
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1222: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65058    -1.64113    13.08329     0.30124    -4.12963    -1.14557
  Hartree     7.74379     7.89424    10.08874     0.04400    -0.60316    -0.16732
  E(xc)      -5.72333    -5.70971    -5.51096     0.00409    -0.05614    -0.01557
  Local     -14.42130   -15.24879   -27.31855    -0.24533     3.36324     0.93298
  n-local    -4.83142    -4.87149    -5.45534    -0.01201     0.16492     0.04576
  augment     0.24423     0.24204     0.20956    -0.00067     0.00916     0.00254
  Kinetic    19.59355    19.16154    12.86018    -0.12981     1.77972     0.49370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03531    -0.16356    -2.03334    -0.03848     0.52812     0.14651
  in kB      -0.05657    -0.26206    -3.25776    -0.06165     0.84615     0.23473
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.051      -0.193      -3.252      -0.043       0.866       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
 -----------------------------------------------------------------------------------------------
   0.130E+01 0.470E+01 -.179E+02   -.140E+01 -.504E+01 0.192E+02   0.273E+00 0.985E+00 -.375E+01   0.265E-08 -.270E-06 -.917E-05
   -.130E+01 -.470E+01 0.179E+02   0.140E+01 0.504E+01 -.192E+02   -.273E+00 -.985E+00 0.375E+01   -.760E-06 -.309E-05 -.491E-05
 -----------------------------------------------------------------------------------------------
   0.116E-05 0.224E-05 0.902E-05   0.000E+00 0.000E+00 0.000E+00   0.563E-06 0.151E-05 0.181E-05   -.758E-06 -.336E-05 -.141E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97009      4.89219      5.41001         0.178804      0.644277     -2.451282
      5.02991      5.10781      4.58999        -0.178803     -0.644277      2.451279
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165773 eV

  energy  without entropy=       -6.63165773  energy(sigma->0) =       -6.63165773
 d Force =-0.3779908E-05[-0.363E-03, 0.355E-03]  d Energy =-0.1661736E-05-0.212E-05
 d Force =-0.9635205E-05[ 0.280E-02,-0.282E-02]  d Ewald  =-0.9636565E-05 0.136E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631658  see above
  kinetic energy EKIN   =         0.025001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.12 K)
  nose potential ES     =        -0.000756
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0770: real time      0.0771
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      2.6293: real time      2.6340


--------------------------------------- Ionic step      157  -------------------------------------------




--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0776
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1312: real time      0.1313
    MIXING:  cpu time      0.1199: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4445: real time      0.4447

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4057221E-05  (-0.2612387E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.12641E-04    rms(broyden)= 0.12526E-04
  rms(prec ) = 0.30382E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158713
  -Hartree energ DENC   =       -25.72691759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765715
  PAW double counting   =        17.68813016      -17.72803951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775650
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165273 eV

  energy without entropy =       -6.63165273  energy(sigma->0) =       -6.63165273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1666: real time      0.1667

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2589096E-06  (-0.9433194E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158713
  -Hartree energ DENC   =       -25.72690823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765640
  PAW double counting   =        17.68818139      -17.72809082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776529
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165299 eV

  energy without entropy =       -6.63165299  energy(sigma->0) =       -6.63165299


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3995     alpha+bet : -0.0552

 val. band max:       -9.8588826438   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736033744   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6852792695
 Fermi energy:        -9.7835712367

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1736      0.00000
      3       0.0150      0.00000
      4       0.9093      0.00000
      5       0.9111      0.00000
      6       1.3256      0.00000
      7       1.3652      0.00000
      8       1.4062      0.00000
      9       1.7930      0.00000
     10       2.2675      0.00000
     11       2.2689      0.00000
     12       2.6823      0.00000
     13       2.6868      0.00000
     14       2.7246      0.00000
     15       2.8139      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  -0.001   0.006  -0.000
 -4.032  -6.861  -0.003   0.012  -0.001
 -0.001  -0.003  -0.342  -0.003   0.000
  0.006   0.012  -0.003  -0.330  -0.001
 -0.000  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.066  -0.272   0.018
 -0.390   0.057  -0.010   0.040  -0.003
  0.066  -0.010   0.002  -0.007   0.000
 -0.272   0.040  -0.007   0.028  -0.002
  0.018  -0.003   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1484: real time      0.1487
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1141: real time      0.1158
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1237: real time      0.1237
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66139    -1.78340    13.23637     0.26230    -3.87025    -1.07463
  Hartree     7.74217     7.87303    10.11153     0.03831    -0.56527    -0.15696
  E(xc)      -5.72349    -5.71164    -5.50890     0.00357    -0.05262    -0.01461
  Local     -14.41244   -15.13217   -27.44400    -0.21362     3.15200     0.87520
  n-local    -4.83099    -4.86585    -5.46141    -0.01046     0.15457     0.04292
  augment     0.24426     0.24232     0.20923    -0.00058     0.00858     0.00239
  Kinetic    19.59814    19.22237    12.79467    -0.11303     1.66795     0.46313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03400    -0.14558    -2.05277    -0.03350     0.49496     0.13744
  in kB      -0.05447    -0.23324    -3.28890    -0.05368     0.79301     0.22020
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.049      -0.163      -3.284      -0.035       0.812       0.225

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.122E+01 0.439E+01 -.180E+02   -.131E+01 -.470E+01 0.193E+02   0.255E+00 0.919E+00 -.377E+01   -.234E-05 -.124E-04 -.181E-04
   -.122E+01 -.439E+01 0.180E+02   0.131E+01 0.470E+01 -.193E+02   -.255E+00 -.919E+00 0.377E+01   -.465E-05 -.191E-04 0.234E-04
 -----------------------------------------------------------------------------------------------
   0.616E-05 0.286E-04 -.515E-05   0.000E+00 0.000E+00 0.000E+00   0.236E-05 0.934E-05 0.623E-06   -.699E-05 -.316E-04 0.529E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97208      4.89945      5.41199         0.166943      0.600958     -2.463075
      5.02792      5.10055      4.58801        -0.166941     -0.600952      2.463076
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000006      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165299 eV

  energy  without entropy=       -6.63165299  energy(sigma->0) =       -6.63165299
 d Force =-0.3164913E-05[-0.364E-03, 0.358E-03]  d Energy =-0.4737992E-05 0.157E-05
 d Force =-0.9271264E-05[ 0.282E-02,-0.284E-02]  d Ewald  =-0.9272588E-05 0.132E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1591: real time      0.1591


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.025185
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.25 K)
  nose potential ES     =        -0.000949
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      1.3760: real time      1.3796


--------------------------------------- Ionic step      158  -------------------------------------------




--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0777
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0509: real time      0.0509
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1323: real time      0.1326
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4488: real time      0.4492

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4033054E-05  (-0.2812636E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.15938E-04    rms(broyden)= 0.15810E-04
  rms(prec ) = 0.47536E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159599
  -Hartree energ DENC   =       -25.72685553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764003
  PAW double counting   =        17.68710225      -17.72701132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780657
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164870 eV

  energy without entropy =       -6.63164870  energy(sigma->0) =       -6.63164870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5880038E-06  (-0.6829698E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159599
  -Hartree energ DENC   =       -25.72685180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764168
  PAW double counting   =        17.68709583      -17.72700496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781246
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164929 eV

  energy without entropy =       -6.63164929  energy(sigma->0) =       -6.63164929


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4034     alpha+bet : -0.0552

 val. band max:       -9.8589062291   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1772158297   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6816903994
 Fermi energy:        -9.7836213845

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1772      0.00000
      3       0.0155      0.00000
      4       0.9074      0.00000
      5       0.9088      0.00000
      6       1.3200      0.00000
      7       1.3597      0.00000
      8       1.4039      0.00000
      9       1.7866      0.00000
     10       2.2646      0.00000
     11       2.2666      0.00000
     12       2.6813      0.00000
     13       2.6856      0.00000
     14       2.7216      0.00000
     15       2.8058      0.00000
     16       2.8653      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.006  -0.000
 -4.032  -6.861  -0.003   0.012  -0.001
 -0.001  -0.003  -0.342  -0.003   0.000
  0.006   0.012  -0.003  -0.330  -0.001
 -0.000  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.062  -0.273   0.017
 -0.390   0.057  -0.009   0.040  -0.003
  0.062  -0.009   0.001  -0.006   0.000
 -0.273   0.040  -0.006   0.028  -0.002
  0.017  -0.003   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1484: real time      0.1484
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0164: real time      0.0165
    MIXING:  cpu time      0.1228: real time      0.1228
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67153    -1.91683    13.37996     0.22575    -3.60467    -1.00197
  Hartree     7.74067     7.85315    10.13293     0.03298    -0.52648    -0.14634
  E(xc)      -5.72361    -5.71342    -5.50695     0.00307    -0.04900    -0.01362
  Local     -14.40413   -15.02280   -27.56172    -0.18385     2.93570     0.81603
  n-local    -4.83060    -4.86056    -5.46711    -0.00900     0.14396     0.04002
  augment     0.24428     0.24261     0.20892    -0.00050     0.00800     0.00223
  Kinetic    19.60249    19.27950    12.73324    -0.09728     1.55348     0.43181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03268    -0.12861    -2.07098    -0.02883     0.46099     0.12815
  in kB      -0.05236    -0.20606    -3.31807    -0.04619     0.73860     0.20531
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.047      -0.135      -3.314      -0.027       0.757       0.210

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.113E+01 0.407E+01 -.180E+02   -.121E+01 -.436E+01 0.194E+02   0.237E+00 0.852E+00 -.378E+01   0.379E-05 0.122E-04 -.103E-04
   -.113E+01 -.407E+01 0.180E+02   0.121E+01 0.436E+01 -.194E+02   -.237E+00 -.852E+00 0.378E+01   0.567E-05 0.217E-04 0.805E-05
 -----------------------------------------------------------------------------------------------
   -.869E-05 -.295E-04 -.120E-06   0.000E+00 0.000E+00 0.000E+00   -.301E-05 -.102E-04 -.892E-06   0.946E-05 0.339E-04 -.229E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97408      4.90677      5.41384         0.154976      0.557279     -2.474131
      5.02592      5.09323      4.58616        -0.154978     -0.557285      2.474128
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000006     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164929 eV

  energy  without entropy=       -6.63164929  energy(sigma->0) =       -6.63164929
 d Force =-0.2044244E-05[-0.366E-03, 0.362E-03]  d Energy =-0.3703960E-05 0.166E-05
 d Force =-0.8858466E-05[ 0.284E-02,-0.286E-02]  d Ewald  =-0.8859724E-05 0.126E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1570: real time      0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.025382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.54 K)
  nose potential ES     =        -0.001152
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0756: real time      0.0756
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3728: real time      1.3749


--------------------------------------- Ionic step      159  -------------------------------------------




--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0430: real time      0.0448
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1331: real time      0.1331
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4400: real time      0.4420

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1587098E-05  (-0.3074048E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.25385E-04    rms(broyden)= 0.25327E-04
  rms(prec ) = 0.35485E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160439
  -Hartree energ DENC   =       -25.72703803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768119
  PAW double counting   =        17.68603168      -17.72594208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767387
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165029 eV

  energy without entropy =       -6.63165029  energy(sigma->0) =       -6.63165029


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0672: real time      0.0673
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1741: real time      0.1742

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1939394E-06  (-0.6423164E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160439
  -Hartree energ DENC   =       -25.72693111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766463
  PAW double counting   =        17.68589866      -17.72580853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776496
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165048 eV

  energy without entropy =       -6.63165048  energy(sigma->0) =       -6.63165048


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3989     alpha+bet : -0.0552

 val. band max:       -9.8588824777   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1728071390   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6860753387
 Fermi energy:        -9.7835534167

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1728      0.00000
      3       0.0148      0.00000
      4       0.9100      0.00000
      5       0.9117      0.00000
      6       1.3260      0.00000
      7       1.3684      0.00000
      8       1.4065      0.00000
      9       1.7912      0.00000
     10       2.2675      0.00000
     11       2.2694      0.00000
     12       2.6814      0.00000
     13       2.6856      0.00000
     14       2.7260      0.00000
     15       2.8155      0.00000
     16       2.8728      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.006  -0.000
 -4.032  -6.861  -0.003   0.012  -0.001
 -0.001  -0.003  -0.342  -0.003   0.000
  0.006   0.012  -0.003  -0.330  -0.001
 -0.000  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.057  -0.274   0.016
 -0.390   0.057  -0.008   0.040  -0.002
  0.057  -0.008   0.001  -0.006   0.000
 -0.274   0.040  -0.006   0.028  -0.002
  0.016  -0.002   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1474: real time      0.1477
    FORLOC:  cpu time      0.0111: real time      0.0111
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1208: real time      0.1209
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68100    -2.04117    13.51378     0.19167    -3.33312    -0.92766
  Hartree     7.73924     7.83460    10.15287     0.02800    -0.48682    -0.13549
  E(xc)      -5.72376    -5.71512    -5.50517     0.00261    -0.04532    -0.01261
  Local     -14.39637   -14.92087   -27.67139    -0.15610     2.71455     0.75551
  n-local    -4.83022    -4.85562    -5.47241    -0.00764     0.13312     0.03705
  augment     0.24431     0.24289     0.20864    -0.00042     0.00740     0.00206
  Kinetic    19.60651    19.33268    12.67593    -0.08259     1.43646     0.39979
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03154    -0.11287    -2.08800    -0.02448     0.42627     0.11864
  in kB      -0.05054    -0.18083    -3.34534    -0.03921     0.68295     0.19009
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.045      -0.108      -3.341      -0.019       0.700       0.195

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.104E+01 0.374E+01 -.181E+02   -.112E+01 -.402E+01 0.194E+02   0.219E+00 0.785E+00 -.380E+01   -.739E-05 -.324E-04 -.301E-04
   -.104E+01 -.374E+01 0.181E+02   0.112E+01 0.402E+01 -.194E+02   -.219E+00 -.785E+00 0.380E+01   -.104E-04 -.422E-04 0.437E-04
 -----------------------------------------------------------------------------------------------
   0.142E-04 0.591E-04 -.123E-04   0.000E+00 0.000E+00 0.000E+00   0.504E-05 0.203E-04 0.716E-06   -.178E-04 -.746E-04 0.136E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97611      4.91415      5.41555         0.142911      0.513242     -2.484322
      5.02389      5.08585      4.58445        -0.142909     -0.513237      2.484324
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000005      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165048 eV

  energy  without entropy=       -6.63165048  energy(sigma->0) =       -6.63165048
 d Force =-0.7957487E-06[-0.368E-03, 0.366E-03]  d Energy = 0.1193034E-05-0.199E-05
 d Force =-0.8396799E-05[ 0.287E-02,-0.288E-02]  d Ewald  =-0.8398025E-05 0.123E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631650  see above
  kinetic energy EKIN   =         0.025590
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.95 K)
  nose potential ES     =        -0.001364
  nose kinetic   EPS    =         0.000054
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3737: real time      1.3775


--------------------------------------- Ionic step      160  -------------------------------------------




--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0778
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1237: real time      0.1240
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4382: real time      0.4386

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3132897E-06  (-0.3521123E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.18676E-04    rms(broyden)= 0.18579E-04
  rms(prec ) = 0.25907E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161228
  -Hartree energ DENC   =       -25.72651150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761014
  PAW double counting   =        17.68388564      -17.72379386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71813972
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165060 eV

  energy without entropy =       -6.63165060  energy(sigma->0) =       -6.63165060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1665: real time      0.1666

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1737850E-06  (-0.1167553E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161228
  -Hartree energ DENC   =       -25.72660837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762422
  PAW double counting   =        17.68404601      -17.72395481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71805652
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165077 eV

  energy without entropy =       -6.63165077  energy(sigma->0) =       -6.63165077


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1654
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4104     alpha+bet : -0.0552

 val. band max:       -9.8590282611   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1820997348   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6769285263
 Fermi energy:        -9.7838673381

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1821      0.00000
      3       0.0132      0.00000
      4       0.9077      0.00000
      5       0.9093      0.00000
      6       1.3364      0.00000
      7       1.3624      0.00000
      8       1.3663      0.00000
      9       1.7933      0.00000
     10       2.2310      0.00000
     11       2.2361      0.00000
     12       2.6754      0.00000
     13       2.6777      0.00000
     14       2.7167      0.00000
     15       2.8314      0.00000
     16       2.8442      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.006  -0.000
 -4.032  -6.861  -0.002   0.012  -0.001
 -0.001  -0.002  -0.342  -0.002   0.000
  0.006   0.012  -0.002  -0.330  -0.001
 -0.000  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.052  -0.275   0.014
 -0.390   0.057  -0.008   0.040  -0.002
  0.052  -0.008   0.001  -0.005   0.000
 -0.275   0.040  -0.005   0.029  -0.001
  0.014  -0.002   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1496: real time      0.1496
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0213
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1240: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68977    -2.15615    13.63754     0.16014    -3.05588    -0.85178
  Hartree     7.73797     7.81750    10.17137     0.02339    -0.44633    -0.12441
  E(xc)      -5.72383    -5.71663    -5.50345     0.00218    -0.04154    -0.01158
  Local     -14.38920   -14.82664   -27.77294    -0.13042     2.48877     0.69371
  n-local    -4.82990    -4.85109    -5.47735    -0.00638     0.12205     0.03402
  augment     0.24434     0.24318     0.20838    -0.00035     0.00679     0.00190
  Kinetic    19.61040    19.38203    12.62303    -0.06900     1.31698     0.36709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03025    -0.09806    -2.10367    -0.02044     0.39084     0.10895
  in kB      -0.04847    -0.15711    -3.37045    -0.03275     0.62619     0.17455
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.043      -0.084      -3.367      -0.013       0.642       0.179

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+00 0.342E+01 -.182E+02   -.102E+01 -.367E+01 0.195E+02   0.200E+00 0.717E+00 -.381E+01   0.455E-05 0.214E-04 0.322E-04
   -.953E+00 -.342E+01 0.182E+02   0.102E+01 0.367E+01 -.195E+02   -.200E+00 -.717E+00 0.381E+01   0.761E-05 0.317E-04 -.476E-04
 -----------------------------------------------------------------------------------------------
   -.930E-05 -.395E-04 0.171E-04   0.000E+00 0.000E+00 0.000E+00   -.310E-05 -.128E-04 0.412E-06   0.122E-04 0.531E-04 -.154E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97814      4.92159      5.41713         0.130731      0.468815     -2.493847
      5.02186      5.07841      4.58287        -0.130731     -0.468814      2.493849
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165077 eV

  energy  without entropy=       -6.63165077  energy(sigma->0) =       -6.63165077
 d Force = 0.1079393E-06[-0.370E-03, 0.370E-03]  d Energy = 0.2931354E-06-0.185E-06
 d Force =-0.7886576E-05[ 0.289E-02,-0.291E-02]  d Ewald  =-0.7887743E-05 0.117E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1681: real time      0.1685


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.025804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.44 K)
  nose potential ES     =        -0.001580
  nose kinetic   EPS    =         0.000055
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0014
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.013
    WAVPRE:  cpu time      0.0791: real time      0.0791
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      1.3844: real time      1.3889


--------------------------------------- Ionic step      161  -------------------------------------------




--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0810
    SETDIJ:  cpu time      0.0742: real time      0.0742
     EDDAV:  cpu time      0.0510: real time      0.0510
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1325: real time      0.1326
    MIXING:  cpu time      0.1213: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4601: real time      0.4603

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3657559E-05  (-0.2622371E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.14088E-04    rms(broyden)= 0.13963E-04
  rms(prec ) = 0.41847E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161961
  -Hartree energ DENC   =       -25.72673256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765584
  PAW double counting   =        17.68260637      -17.72251700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796563
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164694 eV

  energy without entropy =       -6.63164694  energy(sigma->0) =       -6.63164694


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0431: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1671: real time      0.1674

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7067516E-06  (-0.2598316E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161961
  -Hartree energ DENC   =       -25.72670977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765026
  PAW double counting   =        17.68247829      -17.72238845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71798402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164765 eV

  energy without entropy =       -6.63164765  energy(sigma->0) =       -6.63164765


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4180     alpha+bet : -0.0552

 val. band max:       -9.8589920104   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1892393046   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6697527058
 Fermi energy:        -9.7838921661

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1892      0.00000
      3       0.0124      0.00000
      4       0.9066      0.00000
      5       0.9089      0.00000
      6       1.3274      0.00000
      7       1.3496      0.00000
      8       1.3611      0.00000
      9       1.7911      0.00000
     10       2.2124      0.00000
     11       2.2204      0.00000
     12       2.6733      0.00000
     13       2.6756      0.00000
     14       2.7143      0.00000
     15       2.8209      0.00000
     16       2.8339      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.006  -0.000
 -4.032  -6.861  -0.002   0.012  -0.001
 -0.001  -0.002  -0.342  -0.002   0.000
  0.006   0.012  -0.002  -0.330  -0.001
 -0.000  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.047  -0.276   0.013
 -0.390   0.057  -0.007   0.041  -0.002
  0.047  -0.007   0.001  -0.005   0.000
 -0.276   0.041  -0.005   0.029  -0.001
  0.013  -0.002   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1543: real time      0.1544
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1215: real time      0.1215
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69782    -2.26150    13.75094     0.13122    -2.77325    -0.77441
  Hartree     7.73676     7.80179    10.18827     0.01917    -0.40505    -0.11311
  E(xc)      -5.72397    -5.71808    -5.50195     0.00178    -0.03770    -0.01053
  Local     -14.38260   -14.74028   -27.86588    -0.10686     2.25859     0.63069
  n-local    -4.82957    -4.84690    -5.48184    -0.00523     0.11076     0.03093
  augment     0.24436     0.24343     0.20814    -0.00029     0.00616     0.00172
  Kinetic    19.61381    19.42708    12.57446    -0.05654     1.19518     0.33374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02930    -0.08472    -2.11811    -0.01675     0.35468     0.09904
  in kB      -0.04694    -0.13574    -3.39359    -0.02684     0.56827     0.15869
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.041      -0.061      -3.391      -0.006       0.583       0.163

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.864E+00 0.309E+01 -.183E+02   -.926E+00 -.332E+01 0.196E+02   0.181E+00 0.648E+00 -.383E+01   -.717E-06 -.480E-06 0.103E-04
   -.864E+00 -.309E+01 0.183E+02   0.926E+00 0.332E+01 -.196E+02   -.181E+00 -.648E+00 0.383E+01   -.221E-05 -.743E-05 0.650E-05
 -----------------------------------------------------------------------------------------------
   0.211E-05 0.601E-05 -.249E-04   0.000E+00 0.000E+00 0.000E+00   0.723E-08 -.862E-07 -.210E-05   -.293E-05 -.791E-05 0.168E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98020      4.92908      5.41857         0.118434      0.423960     -2.502464
      5.01980      5.07092      4.58143        -0.118434     -0.423962      2.502454
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.000010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164765 eV

  energy  without entropy=       -6.63164765  energy(sigma->0) =       -6.63164765
 d Force = 0.1263928E-06[-0.374E-03, 0.374E-03]  d Energy =-0.3124592E-05 0.325E-05
 d Force =-0.7328801E-05[ 0.292E-02,-0.293E-02]  d Ewald  =-0.7329895E-05 0.109E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1590: real time      0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.026021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.96 K)
  nose potential ES     =        -0.001796
  nose kinetic   EPS    =         0.000055
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.013
    WAVPRE:  cpu time      0.0796: real time      0.0796
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0094: real time      0.0112
     LOOP+:  cpu time      1.4008: real time      1.4045


--------------------------------------- Ionic step      162  -------------------------------------------




--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0771
    SETDIJ:  cpu time      0.0658: real time      0.0661
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1275: real time      0.1276
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4362: real time      0.4366

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2982940E-05  (-0.1408018E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.23463E-04    rms(broyden)= 0.23388E-04
  rms(prec ) = 0.31674E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162633
  -Hartree energ DENC   =       -25.72656602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761722
  PAW double counting   =        17.67957189      -17.71947917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71810660
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164993 eV

  energy without entropy =       -6.63164993  energy(sigma->0) =       -6.63164993


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0580
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1829: real time      0.1831

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1942989E-06  (-0.9202736E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162633
  -Hartree energ DENC   =       -25.72664758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762821
  PAW double counting   =        17.67984554      -17.71975374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71803531
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165012 eV

  energy without entropy =       -6.63165012  energy(sigma->0) =       -6.63165012


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4076     alpha+bet : -0.0552

 val. band max:       -9.8590176565   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1801434865   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6788741700
 Fermi energy:        -9.7838563979

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1801      0.00000
      3       0.0132      0.00000
      4       0.9085      0.00000
      5       0.9099      0.00000
      6       1.3370      0.00000
      7       1.3637      0.00000
      8       1.3720      0.00000
      9       1.8011      0.00000
     10       2.2337      0.00000
     11       2.2401      0.00000
     12       2.6780      0.00000
     13       2.6808      0.00000
     14       2.7186      0.00000
     15       2.8310      0.00000
     16       2.8443      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.006  -0.000
 -4.032  -6.861  -0.002   0.012  -0.001
 -0.001  -0.002  -0.342  -0.002   0.000
  0.006   0.012  -0.002  -0.330  -0.001
 -0.000  -0.001   0.000  -0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.042  -0.277   0.012
 -0.390   0.057  -0.006   0.041  -0.002
  0.042  -0.006   0.001  -0.004   0.000
 -0.277   0.041  -0.004   0.029  -0.001
  0.012  -0.002   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1486: real time      0.1486
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1147: real time      0.1147
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1218: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70513    -2.35694    13.85369     0.10499    -2.48558    -0.69563
  Hartree     7.73568     7.78757    10.20359     0.01534    -0.36303    -0.10160
  E(xc)      -5.72404    -5.71934    -5.50054     0.00143    -0.03379    -0.00946
  Local     -14.37662   -14.66205   -27.95012    -0.08550     2.02430     0.56654
  n-local    -4.82930    -4.84312    -5.48593    -0.00418     0.09927     0.02778
  augment     0.24438     0.24365     0.20792    -0.00023     0.00552     0.00154
  Kinetic    19.61696    19.46795    12.53052    -0.04524     1.07120     0.29979
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02832    -0.07254    -2.13113    -0.01341     0.31789     0.08896
  in kB      -0.04537    -0.11622    -3.41444    -0.02148     0.50931     0.14254
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.040      -0.040      -3.412      -0.001       0.522       0.146

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.773E+00 0.276E+01 -.183E+02   -.830E+00 -.296E+01 0.196E+02   0.162E+00 0.579E+00 -.384E+01   -.795E-07 0.119E-05 0.226E-04
   -.773E+00 -.276E+01 0.183E+02   0.830E+00 0.296E+01 -.196E+02   -.162E+00 -.579E+00 0.384E+01   0.348E-05 0.132E-04 -.735E-04
 -----------------------------------------------------------------------------------------------
   -.418E-05 -.144E-04 0.737E-04   0.000E+00 0.000E+00 0.000E+00   -.209E-06 -.430E-06 0.500E-05   0.340E-05 0.143E-04 -.509E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98227      4.93664      5.41988         0.106049      0.378752     -2.510268
      5.01773      5.06336      4.58012        -0.106050     -0.378752      2.510296
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.000028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165012 eV

  energy  without entropy=       -6.63165012  energy(sigma->0) =       -6.63165012
 d Force =-0.5654082E-06[-0.378E-03, 0.377E-03]  d Energy = 0.2470488E-05-0.304E-05
 d Force =-0.6724748E-05[ 0.294E-02,-0.296E-02]  d Ewald  =-0.6725761E-05 0.101E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1579: real time      0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631650  see above
  kinetic energy EKIN   =         0.026237
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.46 K)
  nose potential ES     =        -0.002010
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0821: real time      0.0821
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3879: real time      1.3901


--------------------------------------- Ionic step      163  -------------------------------------------




--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0785
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1297: real time      0.1298
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.4383: real time      0.4385

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8166857E-06  (-0.8454964E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.27171E-04    rms(broyden)= 0.27105E-04
  rms(prec ) = 0.36801E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163241
  -Hartree energ DENC   =       -25.72710236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768052
  PAW double counting   =        17.67863542      -17.71854702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71763450
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164911 eV

  energy without entropy =       -6.63164911  energy(sigma->0) =       -6.63164911


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0667: real time      0.0669
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1812: real time      0.1815

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9885647E-07  (-0.1191097E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163241
  -Hartree energ DENC   =       -25.72699612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766623
  PAW double counting   =        17.67832810      -17.71823874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772751
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164921 eV

  energy without entropy =       -6.63164921  energy(sigma->0) =       -6.63164921


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1654
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3950     alpha+bet : -0.0552

 val. band max:       -9.8588637555   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697124654   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6891512901
 Fermi energy:        -9.7835247407

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1697      0.00000
      3       0.0149      0.00000
      4       0.9111      0.00000
      5       0.9116      0.00000
      6       1.3308      0.00000
      7       1.3711      0.00000
      8       1.4096      0.00000
      9       1.8018      0.00000
     10       2.2723      0.00000
     11       2.2740      0.00000
     12       2.6858      0.00000
     13       2.6877      0.00000
     14       2.7266      0.00000
     15       2.8220      0.00000
     16       2.8745      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.006  -0.000
 -4.032  -6.861  -0.002   0.012  -0.000
 -0.001  -0.002  -0.342  -0.002   0.000
  0.006   0.012  -0.002  -0.330  -0.000
 -0.000  -0.000   0.000  -0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.037  -0.278   0.010
 -0.390   0.057  -0.005   0.041  -0.002
  0.037  -0.005   0.001  -0.004   0.000
 -0.278   0.041  -0.004   0.029  -0.001
  0.010  -0.002   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1514: real time      0.1531
    FORLOC:  cpu time      0.0108: real time      0.0108
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1143: real time      0.1143
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1199: real time      0.1200
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71167    -2.44219    13.94550     0.08153    -2.19324    -0.61557
  Hartree     7.73467     7.77483    10.21721     0.01191    -0.32034    -0.08991
  E(xc)      -5.72418    -5.72054    -5.49934     0.00111    -0.02982    -0.00837
  Local     -14.37123   -14.59214   -28.02528    -0.06639     1.78621     0.50133
  n-local    -4.82902    -4.83972    -5.48954    -0.00325     0.08759     0.02459
  augment     0.24440     0.24383     0.20772    -0.00018     0.00487     0.00136
  Kinetic    19.61963    19.50429    12.49116    -0.03513     0.94521     0.26529
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02767    -0.06190    -2.14283    -0.01041     0.28049     0.07872
  in kB      -0.04433    -0.09917    -3.43319    -0.01668     0.44939     0.12613
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.039      -0.022      -3.431       0.004       0.461       0.129

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.683E+00 0.243E+01 -.184E+02   -.732E+00 -.261E+01 0.197E+02   0.143E+00 0.510E+00 -.385E+01   -.151E-05 -.648E-05 -.108E-04
   -.683E+00 -.243E+01 0.184E+02   0.732E+00 0.261E+01 -.197E+02   -.143E+00 -.510E+00 0.385E+01   -.492E-05 -.181E-04 0.935E-04
 -----------------------------------------------------------------------------------------------
   0.699E-05 0.242E-04 -.118E-03   0.000E+00 0.000E+00 0.000E+00   0.902E-06 0.288E-05 -.876E-05   -.643E-05 -.246E-04 0.827E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98435      4.94424      5.42104         0.093592      0.333231     -2.517173
      5.01565      5.05576      4.57896        -0.093591     -0.333229      2.517128
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002     -0.000045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164921 eV

  energy  without entropy=       -6.63164921  energy(sigma->0) =       -6.63164921
 d Force =-0.1279536E-05[-0.381E-03, 0.379E-03]  d Energy =-0.9121281E-06-0.367E-06
 d Force =-0.6076370E-05[ 0.297E-02,-0.298E-02]  d Ewald  =-0.6077294E-05 0.924E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.026447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.90 K)
  nose potential ES     =        -0.002217
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0781: real time      0.0781
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      1.3839: real time      1.3874


--------------------------------------- Ionic step      164  -------------------------------------------




--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1320: real time      0.1325
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4462: real time      0.4470

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4081405E-05  (-0.7990324E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.21987E-04    rms(broyden)= 0.21896E-04
  rms(prec ) = 0.48665E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163780
  -Hartree energ DENC   =       -25.72682368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763360
  PAW double counting   =        17.67538041      -17.71528854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787105
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164503 eV

  energy without entropy =       -6.63164503  energy(sigma->0) =       -6.63164503


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0431: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4515334E-06  (-0.2247237E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163780
  -Hartree energ DENC   =       -25.72684700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763873
  PAW double counting   =        17.67554583      -17.71545443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785284
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164548 eV

  energy without entropy =       -6.63164548  energy(sigma->0) =       -6.63164548


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4023     alpha+bet : -0.0552

 val. band max:       -9.8589264177   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1763234291   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6826029885
 Fermi energy:        -9.7836333059

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1763      0.00000
      3       0.0158      0.00000
      4       0.9075      0.00000
      5       0.9077      0.00000
      6       1.3197      0.00000
      7       1.3613      0.00000
      8       1.4057      0.00000
      9       1.7888      0.00000
     10       2.2663      0.00000
     11       2.2699      0.00000
     12       2.6845      0.00000
     13       2.6855      0.00000
     14       2.7207      0.00000
     15       2.8071      0.00000
     16       2.8667      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.006  -0.000
 -4.032  -6.861  -0.001   0.013  -0.000
 -0.001  -0.001  -0.342  -0.001   0.000
  0.006   0.013  -0.001  -0.330  -0.000
 -0.000  -0.000   0.000  -0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.032  -0.279   0.009
 -0.390   0.057  -0.005   0.041  -0.001
  0.032  -0.005   0.000  -0.003   0.000
 -0.279   0.041  -0.003   0.029  -0.001
  0.009  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1512: real time      0.1512
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1149: real time      0.1152
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1205: real time      0.1205
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71744    -2.51701    14.02608     0.06090    -1.89665    -0.53432
  Hartree     7.73383     7.76370    10.22924     0.00890    -0.27702    -0.07804
  E(xc)      -5.72422    -5.72152    -5.49822     0.00083    -0.02578    -0.00726
  Local     -14.36652   -14.53083   -28.09138    -0.04960     1.54467     0.43516
  n-local    -4.82880    -4.83677    -5.49276    -0.00243     0.07575     0.02134
  augment     0.24442     0.24398     0.20755    -0.00014     0.00421     0.00119
  Kinetic    19.62216    19.53637    12.45674    -0.02624     0.81740     0.23028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02684    -0.05233    -2.15300    -0.00778     0.24257     0.06834
  in kB      -0.04300    -0.08384    -3.44948    -0.01246     0.38864     0.10949
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.037      -0.006      -3.448       0.009       0.399       0.112

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.591E+00 0.210E+01 -.184E+02   -.634E+00 -.225E+01 0.197E+02   0.124E+00 0.440E+00 -.386E+01   0.252E-05 0.564E-05 -.472E-04
   -.591E+00 -.210E+01 0.184E+02   0.634E+00 0.225E+01 -.197E+02   -.124E+00 -.440E+00 0.386E+01   0.375E-05 0.112E-04 -.597E-04
 -----------------------------------------------------------------------------------------------
   -.730E-05 -.221E-04 0.143E-03   0.000E+00 0.000E+00 0.000E+00   -.128E-05 -.345E-05 0.123E-04   0.627E-05 0.169E-04 -.107E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98645      4.95190      5.42205         0.081063      0.287444     -2.523230
      5.01355      5.04810      4.57795        -0.081065     -0.287452      2.523279
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000009      0.000049


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164548 eV

  energy  without entropy=       -6.63164548  energy(sigma->0) =       -6.63164548
 d Force =-0.1643609E-05[-0.385E-03, 0.381E-03]  d Energy =-0.3728728E-05 0.209E-05
 d Force =-0.5386293E-05[ 0.299E-02,-0.300E-02]  d Ewald  =-0.5387121E-05 0.828E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1563: real time      0.1581


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631645  see above
  kinetic energy EKIN   =         0.026648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.23 K)
  nose potential ES     =        -0.002415
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0006: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0780: real time      0.0780
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.3781: real time      1.3826


--------------------------------------- Ionic step      165  -------------------------------------------




--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1364: real time      0.1364
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4439: real time      0.4440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5482673E-06  (-0.1004440E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.44788E-04    rms(broyden)= 0.44742E-04
  rms(prec ) = 0.63965E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164246
  -Hartree energ DENC   =       -25.72705648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767694
  PAW double counting   =        17.67442312      -17.71433413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768281
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164448 eV

  energy without entropy =       -6.63164448  energy(sigma->0) =       -6.63164448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0567
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1738: real time      0.1742

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2925891E-06  (-0.1678632E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164246
  -Hartree energ DENC   =       -25.72695659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766278
  PAW double counting   =        17.67415157      -17.71406181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776962
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164477 eV

  energy without entropy =       -6.63164477  energy(sigma->0) =       -6.63164477


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4011     alpha+bet : -0.0552

 val. band max:       -9.8588848090   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1748634639   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6840213451
 Fermi energy:        -9.7835682592

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1749      0.00000
      3       0.0156      0.00000
      4       0.9087      0.00000
      5       0.9089      0.00000
      6       1.3211      0.00000
      7       1.3657      0.00000
      8       1.4059      0.00000
      9       1.7879      0.00000
     10       2.2663      0.00000
     11       2.2700      0.00000
     12       2.6838      0.00000
     13       2.6847      0.00000
     14       2.7224      0.00000
     15       2.8098      0.00000
     16       2.8707      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.001   0.006  -0.000
 -4.032  -6.861  -0.001   0.013  -0.000
 -0.001  -0.001  -0.342  -0.001   0.000
  0.006   0.013  -0.001  -0.330  -0.000
 -0.000  -0.000   0.000  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.027  -0.279   0.008
 -0.390   0.057  -0.004   0.041  -0.001
  0.027  -0.004   0.000  -0.003   0.000
 -0.279   0.041  -0.003   0.029  -0.001
  0.008  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1509: real time      0.1510
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72240    -2.58114    14.09518     0.04318    -1.59626    -0.45202
  Hartree     7.73307     7.75413    10.23952     0.00631    -0.23314    -0.06602
  E(xc)      -5.72432    -5.72241    -5.49732     0.00059    -0.02170    -0.00614
  Local     -14.36245   -14.47825   -28.14798    -0.03517     1.30002     0.36813
  n-local    -4.82860    -4.83421    -5.49548    -0.00172     0.06375     0.01805
  augment     0.24444     0.24410     0.20741    -0.00010     0.00354     0.00101
  Kinetic    19.62423    19.56377    12.42713    -0.01861     0.68793     0.19481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02628    -0.04428    -2.16180    -0.00552     0.20414     0.05782
  in kB      -0.04211    -0.07094    -3.46359    -0.00884     0.32707     0.09263
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.036       0.008      -3.463       0.013       0.336       0.095

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.499E+00 0.176E+01 -.184E+02   -.535E+00 -.189E+01 0.198E+02   0.105E+00 0.369E+00 -.387E+01   -.380E-05 -.141E-04 0.643E-04
   -.499E+00 -.176E+01 0.184E+02   0.535E+00 0.189E+01 -.198E+02   -.105E+00 -.369E+00 0.387E+01   -.531E-05 -.187E-04 0.157E-03
 -----------------------------------------------------------------------------------------------
   0.101E-04 0.334E-04 -.302E-03   0.000E+00 0.000E+00 0.000E+00   0.153E-05 0.448E-05 -.248E-04   -.911E-05 -.328E-04 0.221E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98856      4.95960      5.42292         0.068454      0.241423     -2.528458
      5.01144      5.04040      4.57708        -0.068452     -0.241418      2.528351
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000005     -0.000106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164477 eV

  energy  without entropy=       -6.63164477  energy(sigma->0) =       -6.63164477
 d Force =-0.1559073E-05[-0.387E-03, 0.384E-03]  d Energy =-0.7072116E-06-0.852E-06
 d Force =-0.4657755E-05[ 0.301E-02,-0.302E-02]  d Ewald  =-0.4658478E-05 0.723E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1589: real time      0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631645  see above
  kinetic energy EKIN   =         0.026837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.43 K)
  nose potential ES     =        -0.002599
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0787: real time      0.0788
    FEWALD:  cpu time      0.0013: real time      0.0016
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3870: real time      1.3892


--------------------------------------- Ionic step      166  -------------------------------------------




--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1322: real time      0.1322
    MIXING:  cpu time      0.1236: real time      0.1254
    --------------------------------------------
      LOOP:  cpu time      0.4427: real time      0.4446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6985405E-06  (-0.1193898E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.51946E-04    rms(broyden)= 0.51899E-04
  rms(prec ) = 0.67452E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164635
  -Hartree energ DENC   =       -25.72657221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761808
  PAW double counting   =        17.67167043      -17.71157849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71811576
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164518 eV

  energy without entropy =       -6.63164518  energy(sigma->0) =       -6.63164518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1665: real time      0.1665

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5976320E-07  (-0.2018314E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164635
  -Hartree energ DENC   =       -25.72664261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762767
  PAW double counting   =        17.67186272      -17.71177139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71805440
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164524 eV

  energy without entropy =       -6.63164524  energy(sigma->0) =       -6.63164524


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1656       2 -41.1654
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4153     alpha+bet : -0.0552

 val. band max:       -9.8590272022   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1855103706   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6735168316
 Fermi energy:        -9.7838196269

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1855      0.00000
      3       0.0138      0.00000
      4       0.9057      0.00000
      5       0.9060      0.00000
      6       1.3195      0.00000
      7       1.3612      0.00000
      8       1.3704      0.00000
      9       1.7774      0.00000
     10       2.2379      0.00000
     11       2.2386      0.00000
     12       2.6733      0.00000
     13       2.6737      0.00000
     14       2.7135      0.00000
     15       2.8125      0.00000
     16       2.8521      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000   0.006  -0.000
 -4.032  -6.861  -0.001   0.013  -0.000
 -0.000  -0.001  -0.342  -0.001   0.000
  0.006   0.013  -0.001  -0.329  -0.000
 -0.000  -0.000   0.000  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.022  -0.280   0.006
 -0.390   0.057  -0.003   0.041  -0.001
  0.022  -0.003   0.000  -0.002   0.000
 -0.280   0.041  -0.002   0.029  -0.001
  0.006  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1505: real time      0.1505
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1126: real time      0.1129
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1226: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72654    -2.63436    14.15255     0.02843    -1.29256    -0.36879
  Hartree     7.73249     7.74623    10.24812     0.00415    -0.18879    -0.05386
  E(xc)      -5.72433    -5.72309    -5.49650     0.00039    -0.01757    -0.00501
  Local     -14.35908   -14.43464   -28.19510    -0.02316     1.05269     0.30035
  n-local    -4.82846    -4.83212    -5.49778    -0.00113     0.05162     0.01473
  augment     0.24446     0.24421     0.20729    -0.00006     0.00287     0.00083
  Kinetic    19.62612    19.58667    12.40264    -0.01225     0.55706     0.15894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02560    -0.03736    -2.16904    -0.00363     0.16532     0.04718
  in kB      -0.04101    -0.05985    -3.47519    -0.00582     0.26487     0.07559
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.035       0.020      -3.475       0.016       0.272       0.078

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.406E+00 0.142E+01 -.185E+02   -.436E+00 -.153E+01 0.198E+02   0.853E-01 0.299E+00 -.387E+01   0.280E-05 0.932E-05 -.982E-04
   -.406E+00 -.142E+01 0.185E+02   0.436E+00 0.153E+01 -.198E+02   -.853E-01 -.299E+00 0.387E+01   0.445E-05 0.151E-04 -.163E-03
 -----------------------------------------------------------------------------------------------
   -.111E-04 -.390E-04 0.364E-03   0.000E+00 0.000E+00 0.000E+00   -.153E-05 -.558E-05 0.286E-04   0.725E-05 0.244E-04 -.261E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99068      4.96734      5.42364         0.055761      0.195181     -2.532708
      5.00932      5.03266      4.57636        -0.055767     -0.195201      2.532840
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000020      0.000132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164524 eV

  energy  without entropy=       -6.63164524  energy(sigma->0) =       -6.63164524
 d Force =-0.1023303E-05[-0.389E-03, 0.387E-03]  d Energy = 0.4657145E-06-0.149E-05
 d Force =-0.3894587E-05[ 0.303E-02,-0.304E-02]  d Ewald  =-0.3895195E-05 0.608E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631645  see above
  kinetic energy EKIN   =         0.027011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.45 K)
  nose potential ES     =        -0.002767
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0769: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3724: real time      1.3759


--------------------------------------- Ionic step      167  -------------------------------------------




--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0666: real time      0.0668
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1326: real time      0.1326
    MIXING:  cpu time      0.1217: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4411: real time      0.4416

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4383636E-05  (-0.1268704E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.45149E-04    rms(broyden)= 0.45082E-04
  rms(prec ) = 0.68341E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164945
  -Hartree energ DENC   =       -25.72663424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764340
  PAW double counting   =        17.67076449      -17.71067451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71807582
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164079 eV

  energy without entropy =       -6.63164079  energy(sigma->0) =       -6.63164079


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0669: real time      0.0670
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1812: real time      0.1814

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6724108E-06  (-0.2102169E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164945
  -Hartree energ DENC   =       -25.72663430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764065
  PAW double counting   =        17.67071135      -17.71062112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71807392
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164147 eV

  energy without entropy =       -6.63164147  energy(sigma->0) =       -6.63164147


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1656
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4190     alpha+bet : -0.0552

 val. band max:       -9.8590369620   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1896384258   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6693985362
 Fermi energy:        -9.7839279120

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1896      0.00000
      3       0.0129      0.00000
      4       0.9065      0.00000
      5       0.9080      0.00000
      6       1.3260      0.00000
      7       1.3476      0.00000
      8       1.3613      0.00000
      9       1.7878      0.00000
     10       2.2112      0.00000
     11       2.2178      0.00000
     12       2.6739      0.00000
     13       2.6746      0.00000
     14       2.7132      0.00000
     15       2.8215      0.00000
     16       2.8355      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000   0.006  -0.000
 -4.032  -6.861  -0.001   0.013  -0.000
 -0.000  -0.001  -0.342  -0.001   0.000
  0.006   0.013  -0.001  -0.329  -0.000
 -0.000  -0.000   0.000  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.016  -0.280   0.005
 -0.390   0.057  -0.002   0.041  -0.001
  0.016  -0.002   0.000  -0.002   0.000
 -0.280   0.041  -0.002   0.030  -0.001
  0.005  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1500: real time      0.1500
    FORLOC:  cpu time      0.0096: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1217: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72985    -2.67647    14.19797     0.01670    -0.98606    -0.28478
  Hartree     7.73200     7.73995    10.25490     0.00244    -0.14402    -0.04159
  E(xc)      -5.72439    -5.72367    -5.49590     0.00023    -0.01341    -0.00387
  Local     -14.35637   -14.40013   -28.23234    -0.01360     0.80307     0.23193
  n-local    -4.82833    -4.83045    -5.49958    -0.00067     0.03938     0.01137
  augment     0.24447     0.24430     0.20719    -0.00004     0.00219     0.00064
  Kinetic    19.62754    19.60470    12.38317    -0.00720     0.42497     0.12273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02520    -0.03202    -2.17485    -0.00213     0.12612     0.03643
  in kB      -0.04037    -0.05130    -3.48449    -0.00342     0.20206     0.05837
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.034       0.029      -3.484       0.019       0.208       0.060

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.313E+00 0.109E+01 -.185E+02   -.336E+00 -.116E+01 0.198E+02   0.657E-01 0.227E+00 -.388E+01   -.321E-05 -.882E-05 0.135E-03
   -.313E+00 -.109E+01 0.185E+02   0.336E+00 0.116E+01 -.198E+02   -.657E-01 -.227E+00 0.388E+01   -.346E-05 -.102E-04 0.100E-03
 -----------------------------------------------------------------------------------------------
   0.600E-05 0.229E-04 -.324E-03   0.000E+00 0.000E+00 0.000E+00   0.438E-06 0.244E-05 -.265E-04   -.667E-05 -.190E-04 0.235E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99281      4.97512      5.42421         0.042998      0.148743     -2.536232
      5.00719      5.02488      4.57579        -0.042999     -0.148737      2.536116
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000006     -0.000116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164147 eV

  energy  without entropy=       -6.63164147  energy(sigma->0) =       -6.63164147
 d Force =-0.3032538E-06[-0.391E-03, 0.390E-03]  d Energy =-0.3770989E-05 0.347E-05
 d Force =-0.3101211E-05[ 0.305E-02,-0.306E-02]  d Ewald  =-0.3101698E-05 0.487E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1569: real time      0.1569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631641  see above
  kinetic energy EKIN   =         0.027167
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.26 K)
  nose potential ES     =        -0.002916
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.0787: real time      0.0790
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3870: real time      1.3910


--------------------------------------- Ionic step      168  -------------------------------------------




--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0503: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1263: real time      0.1263
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4405: real time      0.4406

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1890725E-05  (-0.7961179E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.43659E-04    rms(broyden)= 0.43592E-04
  rms(prec ) = 0.75038E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165174
  -Hartree energ DENC   =       -25.72662201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764490
  PAW double counting   =        17.66963584      -17.70954559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71809021
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163890 eV

  energy without entropy =       -6.63163890  energy(sigma->0) =       -6.63163890


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1300: real time      0.1300
    MIXING:  cpu time      0.1203: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4165: real time      0.4169

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1002653E-05  (-0.2975852E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.26717E-04    rms(broyden)= 0.26712E-04
  rms(prec ) = 0.55215E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2331
  2.2331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165174
  -Hartree energ DENC   =       -25.72663135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764303
  PAW double counting   =        17.66960382      -17.70951346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71808012
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163991 eV

  energy without entropy =       -6.63163991  energy(sigma->0) =       -6.63163991


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0436: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1329: real time      0.1329
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4217: real time      0.4219

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2034322E-05  (-0.2512042E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.12689E-04    rms(broyden)= 0.12688E-04
  rms(prec ) = 0.35181E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4215
  1.4215  1.4215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165174
  -Hartree energ DENC   =       -25.72667613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764249
  PAW double counting   =        17.66954570      -17.70945527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71803690
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164194 eV

  energy without entropy =       -6.63164194  energy(sigma->0) =       -6.63164194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0675: real time      0.0676
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1819: real time      0.1820

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4520342E-06  (-0.2262048E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165174
  -Hartree energ DENC   =       -25.72669148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764313
  PAW double counting   =        17.66954248      -17.70945207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71802262
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164239 eV

  energy without entropy =       -6.63164239  energy(sigma->0) =       -6.63164239


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4162     alpha+bet : -0.0552

 val. band max:       -9.8590113118   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1875929982   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6714183136
 Fermi energy:        -9.7838977993

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1876      0.00000
      3       0.0128      0.00000
      4       0.9068      0.00000
      5       0.9081      0.00000
      6       1.3288      0.00000
      7       1.3531      0.00000
      8       1.3624      0.00000
      9       1.7931      0.00000
     10       2.2157      0.00000
     11       2.2237      0.00000
     12       2.6755      0.00000
     13       2.6760      0.00000
     14       2.7140      0.00000
     15       2.8228      0.00000
     16       2.8362      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000   0.006  -0.000
 -4.032  -6.861  -0.001   0.013  -0.000
 -0.000  -0.001  -0.342  -0.001   0.000
  0.006   0.013  -0.001  -0.329  -0.000
 -0.000  -0.000   0.000  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.011  -0.280   0.003
 -0.390   0.057  -0.002   0.041  -0.000
  0.011  -0.002   0.000  -0.001   0.000
 -0.280   0.041  -0.001   0.030  -0.000
  0.003  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1442: real time      0.1443
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1119: real time      0.1139
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1222: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73232    -2.70729    14.23125     0.00805    -0.67730    -0.20013
  Hartree     7.73162     7.73535    10.25986     0.00118    -0.09892    -0.02923
  E(xc)      -5.72443    -5.72409    -5.49546     0.00011    -0.00921    -0.00272
  Local     -14.35435   -14.37486   -28.25961    -0.00655     0.55161     0.16299
  n-local    -4.82823    -4.82922    -5.50090    -0.00032     0.02705     0.00799
  augment     0.24447     0.24438     0.20711    -0.00002     0.00150     0.00044
  Kinetic    19.62858    19.61788    12.36892    -0.00347     0.29190     0.08625
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02490    -0.02811    -2.17909    -0.00103     0.08662     0.02559
  in kB      -0.03989    -0.04503    -3.49129    -0.00165     0.13877     0.04101
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.034       0.036      -3.491       0.021       0.143       0.042

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E+00 0.745E+00 -.185E+02   -.236E+00 -.799E+00 0.199E+02   0.461E-01 0.156E+00 -.388E+01   -.767E-07 0.181E-05 0.200E-04
   -.220E+00 -.745E+00 0.185E+02   0.236E+00 0.799E+00 -.199E+02   -.461E-01 -.156E+00 0.388E+01   -.136E-06 0.125E-05 -.120E-04
 -----------------------------------------------------------------------------------------------
   0.420E-06 -.245E-05 -.201E-04   0.000E+00 0.000E+00 0.000E+00   0.491E-07 -.928E-06 -.734E-06   -.213E-06 0.306E-05 0.796E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99496      4.98293      5.42463         0.030182      0.102090     -2.538686
      5.00504      5.01707      4.57537        -0.030181     -0.102090      2.538673
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164239 eV

  energy  without entropy=       -6.63164239  energy(sigma->0) =       -6.63164239
 d Force = 0.1982954E-06[-0.392E-03, 0.393E-03]  d Energy = 0.9258734E-06-0.728E-06
 d Force =-0.2282569E-05[ 0.307E-02,-0.308E-02]  d Ewald  =-0.2282930E-05 0.361E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631642  see above
  kinetic energy EKIN   =         0.027301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.82 K)
  nose potential ES     =        -0.003044
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0777: real time      0.0777
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      2.2212: real time      2.2254


--------------------------------------- Ionic step      169  -------------------------------------------




--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0509: real time      0.0509
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1326: real time      0.1326
    MIXING:  cpu time      0.1237: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4494: real time      0.4499

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1929602E-05  (-0.7334264E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.25639E-04    rms(broyden)= 0.25569E-04
  rms(prec ) = 0.74144E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165318
  -Hartree energ DENC   =       -25.72710988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766160
  PAW double counting   =        17.66848588      -17.70839500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71762221
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164001 eV

  energy without entropy =       -6.63164001  energy(sigma->0) =       -6.63164001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0573
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1680: real time      0.1680

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9241523E-06  (-0.1420133E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165318
  -Hartree energ DENC   =       -25.72708607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766125
  PAW double counting   =        17.66854199      -17.70845123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764649
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164094 eV

  energy without entropy =       -6.63164094  energy(sigma->0) =       -6.63164094


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4064     alpha+bet : -0.0552

 val. band max:       -9.8588232432   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1805653448   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6782578983
 Fermi energy:        -9.7835694310

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1806      0.00000
      3       0.0164      0.00000
      4       0.9038      0.00000
      5       0.9048      0.00000
      6       1.3141      0.00000
      7       1.3534      0.00000
      8       1.4038      0.00000
      9       1.7846      0.00000
     10       2.2639      0.00000
     11       2.2689      0.00000
     12       2.6842      0.00000
     13       2.6849      0.00000
     14       2.7156      0.00000
     15       2.7997      0.00000
     16       2.8601      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000   0.006  -0.000
 -4.032  -6.861  -0.000   0.013  -0.000
 -0.000  -0.000  -0.343  -0.000   0.000
  0.006   0.013  -0.000  -0.329  -0.000
 -0.000  -0.000   0.000  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390   0.006  -0.281   0.002
 -0.390   0.057  -0.001   0.041  -0.000
  0.006  -0.001   0.000  -0.001   0.000
 -0.281   0.041  -0.001   0.030  -0.000
  0.002  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1451: real time      0.1452
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1138: real time      0.1138
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1231: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73392    -2.72668    14.25225     0.00250    -0.36686    -0.11500
  Hartree     7.73135     7.73243    10.26291     0.00037    -0.05358    -0.01680
  E(xc)      -5.72447    -5.72438    -5.49519     0.00003    -0.00499    -0.00156
  Local     -14.35300   -14.35894   -28.27672    -0.00204     0.29877     0.09366
  n-local    -4.82815    -4.82844    -5.50172    -0.00010     0.01465     0.00459
  augment     0.24448     0.24445     0.20705    -0.00001     0.00080     0.00025
  Kinetic    19.62914    19.62603    12.35991    -0.00108     0.15810     0.04956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02482    -0.02577    -2.18176    -0.00032     0.04690     0.01470
  in kB      -0.03977    -0.04129    -3.49557    -0.00052     0.07515     0.02356
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.034       0.040      -3.495       0.022       0.078       0.024

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.403E+00 -.185E+02   -.136E+00 -.432E+00 0.199E+02   0.265E-01 0.845E-01 -.388E+01   -.141E-05 -.107E-04 0.205E-04
   -.126E+00 -.403E+00 0.185E+02   0.136E+00 0.432E+00 -.199E+02   -.265E-01 -.845E-01 0.388E+01   -.785E-06 -.811E-05 0.974E-04
 -----------------------------------------------------------------------------------------------
   0.238E-05 0.164E-04 -.158E-03   0.000E+00 0.000E+00 0.000E+00   0.319E-06 0.385E-05 -.140E-04   -.220E-05 -.188E-04 0.118E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99710      4.99076      5.42489         0.017326      0.055261     -2.540264
      5.00290      5.00924      4.57511        -0.017326     -0.055259      2.540211
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.000054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164094 eV

  energy  without entropy=       -6.63164094  energy(sigma->0) =       -6.63164094
 d Force = 0.2532651E-06[-0.395E-03, 0.395E-03]  d Energy =-0.1457484E-05 0.171E-05
 d Force =-0.1444149E-05[ 0.309E-02,-0.309E-02]  d Ewald  =-0.1444377E-05 0.228E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631641  see above
  kinetic energy EKIN   =         0.027411
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.09 K)
  nose potential ES     =        -0.003147
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607367 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0790: real time      0.0793
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3792: real time      1.3814


--------------------------------------- Ionic step      170  -------------------------------------------




--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0665: real time      0.0683
     EDDAV:  cpu time      0.0509: real time      0.0510
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1320: real time      0.1320
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4488: real time      0.4508

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1083654E-05  (-0.8182095E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.47923E-04    rms(broyden)= 0.47872E-04
  rms(prec ) = 0.95711E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165377
  -Hartree energ DENC   =       -25.72712709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766408
  PAW double counting   =        17.66841350      -17.70832251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71760711
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163893 eV

  energy without entropy =       -6.63163893  energy(sigma->0) =       -6.63163893


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0580
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1264: real time      0.1265
    MIXING:  cpu time      0.1228: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4174: real time      0.4178

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1095139E-05  (-0.6991602E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.30477E-04    rms(broyden)= 0.30473E-04
  rms(prec ) = 0.75630E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3582
  2.3582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165377
  -Hartree energ DENC   =       -25.72709446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766229
  PAW double counting   =        17.66837060      -17.70827972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71763893
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164002 eV

  energy without entropy =       -6.63164002  energy(sigma->0) =       -6.63164002


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1270: real time      0.1271
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4228: real time      0.4229

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2557001E-05  (-0.4245841E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.18757E-04    rms(broyden)= 0.18755E-04
  rms(prec ) = 0.49676E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6211
  1.6211  1.6211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165377
  -Hartree energ DENC   =       -25.72699313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765558
  PAW double counting   =        17.66832742      -17.70823670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773596
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164258 eV

  energy without entropy =       -6.63164258  energy(sigma->0) =       -6.63164258


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0588
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1765: real time      0.1766

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8301458E-06  (-0.1014651E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165377
  -Hartree energ DENC   =       -25.72694807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765205
  PAW double counting   =        17.66837318      -17.70828242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777835
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164341 eV

  energy without entropy =       -6.63164341  energy(sigma->0) =       -6.63164341


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4023     alpha+bet : -0.0552

 val. band max:       -9.8588891759   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1763106060   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6825785699
 Fermi energy:        -9.7835951491

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1763      0.00000
      3       0.0160      0.00000
      4       0.9070      0.00000
      5       0.9076      0.00000
      6       1.3190      0.00000
      7       1.3615      0.00000
      8       1.4060      0.00000
      9       1.7891      0.00000
     10       2.2666      0.00000
     11       2.2709      0.00000
     12       2.6854      0.00000
     13       2.6856      0.00000
     14       2.7202      0.00000
     15       2.8063      0.00000
     16       2.8669      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032  -0.000   0.006  -0.000
 -4.032  -6.861  -0.000   0.013  -0.000
 -0.000  -0.000  -0.343  -0.000   0.000
  0.006   0.013  -0.000  -0.329  -0.000
 -0.000  -0.000   0.000  -0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.001  -0.281   0.000
 -0.390   0.057  -0.000   0.041  -0.000
  0.001  -0.000   0.000  -0.000   0.000
 -0.281   0.041  -0.000   0.030  -0.000
  0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1514: real time      0.1514
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1141: real time      0.1142
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1251: real time      0.1251
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73466    -2.73453    14.26084     0.00010    -0.05533    -0.02957
  Hartree     7.73125     7.73127    10.26421     0.00001    -0.00808    -0.00432
  E(xc)      -5.72447    -5.72447    -5.49507     0.00000    -0.00075    -0.00040
  Local     -14.35240   -14.35251   -28.28379    -0.00008     0.04506     0.02408
  n-local    -4.82813    -4.82813    -5.50207    -0.00000     0.00221     0.00118
  augment     0.24449     0.24449     0.20704    -0.00000     0.00012     0.00006
  Kinetic    19.62949    19.62943    12.35625    -0.00004     0.02385     0.01274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02468    -0.02470    -2.18284    -0.00001     0.00707     0.00378
  in kB      -0.03954    -0.03958    -3.49730    -0.00002     0.01134     0.00606
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.033       0.042      -3.497       0.022       0.012       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
 -----------------------------------------------------------------------------------------------
   0.325E-01 0.608E-01 -.185E+02   -.348E-01 -.652E-01 0.199E+02   0.681E-02 0.127E-01 -.389E+01   0.963E-06 0.183E-05 -.603E-04
   -.325E-01 -.608E-01 0.185E+02   0.348E-01 0.652E-01 -.199E+02   -.681E-02 -.127E-01 0.389E+01   0.789E-06 0.126E-05 -.181E-04
 -----------------------------------------------------------------------------------------------
   -.134E-05 -.273E-05 0.849E-04   0.000E+00 0.000E+00 0.000E+00   -.344E-06 -.666E-06 0.942E-05   0.175E-05 0.308E-05 -.784E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99926      4.99861      5.42500         0.004453      0.008331     -2.540889
      5.00074      5.00139      4.57500        -0.004453     -0.008332      2.540905
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164341 eV

  energy  without entropy=       -6.63164341  energy(sigma->0) =       -6.63164341
 d Force = 0.7500151E-07[-0.396E-03, 0.396E-03]  d Energy = 0.2474480E-05-0.240E-05
 d Force =-0.5919107E-06[ 0.310E-02,-0.310E-02]  d Ewald  =-0.5920034E-06 0.927E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1592: real time      0.1610


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631643  see above
  kinetic energy EKIN   =         0.027494
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.05 K)
  nose potential ES     =        -0.003225
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0006: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0794: real time      0.0794
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      2.2377: real time      2.2437


--------------------------------------- Ionic step      171  -------------------------------------------




--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0767
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1270: real time      0.1270
    MIXING:  cpu time      0.1234: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4365: real time      0.4369

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1375312E-04  (-0.1565815E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.62016E-04    rms(broyden)= 0.61991E-04
  rms(prec ) = 0.12229E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165350
  -Hartree energ DENC   =       -25.72630940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763519
  PAW double counting   =        17.66861634      -17.70852622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71838465
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63162883 eV

  energy without entropy =       -6.63162883  energy(sigma->0) =       -6.63162883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0582
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1325: real time      0.1326
    MIXING:  cpu time      0.1243: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4257: real time      0.4259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2667568E-05  (-0.2945072E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.37146E-04    rms(broyden)= 0.37143E-04
  rms(prec ) = 0.95306E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1543
  2.1543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165350
  -Hartree energ DENC   =       -25.72635826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763456
  PAW double counting   =        17.66866478      -17.70857452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71833799
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163149 eV

  energy without entropy =       -6.63163149  energy(sigma->0) =       -6.63163149


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0574
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1340: real time      0.1341
    MIXING:  cpu time      0.1252: real time      0.1255
    --------------------------------------------
      LOOP:  cpu time      0.4261: real time      0.4265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5708256E-05  (-0.6153815E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.19621E-04    rms(broyden)= 0.19619E-04
  rms(prec ) = 0.63245E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4644
  1.0143  1.9144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165350
  -Hartree energ DENC   =       -25.72653410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764243
  PAW double counting   =        17.66878632      -17.70869614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71817564
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163720 eV

  energy without entropy =       -6.63163720  energy(sigma->0) =       -6.63163720


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1307: real time      0.1307
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4275: real time      0.4277

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3412310E-05  (-0.2525038E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.96979E-05    rms(broyden)= 0.96979E-05
  rms(prec ) = 0.41800E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3122
  3.9843  1.0878  1.8646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165350
  -Hartree energ DENC   =       -25.72662624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764369
  PAW double counting   =        17.66871017      -17.70861992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71808824
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164061 eV

  energy without entropy =       -6.63164061  energy(sigma->0) =       -6.63164061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0575
    SETDIJ:  cpu time      0.0667: real time      0.0685
     EDDAV:  cpu time      0.0431: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1252: real time      0.1252
    MIXING:  cpu time      0.1238: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4163: real time      0.4183

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5179634E-05  (-0.1703797E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.57478E-05    rms(broyden)= 0.57477E-05
  rms(prec ) = 0.82074E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3173
  8.3030  1.0459  1.9601  1.9601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165350
  -Hartree energ DENC   =       -25.72681566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764805
  PAW double counting   =        17.66862863      -17.70853820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790854
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164579 eV

  energy without entropy =       -6.63164579  energy(sigma->0) =       -6.63164579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0574
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0502: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1750: real time      0.1753

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1210384E-06  (-0.3480736E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165350
  -Hartree energ DENC   =       -25.72680829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764563
  PAW double counting   =        17.66859179      -17.70850128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791371
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164592 eV

  energy without entropy =       -6.63164592  energy(sigma->0) =       -6.63164592


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3939     alpha+bet : -0.0552

 val. band max:       -9.8589568537   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691516502   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6898052035
 Fermi energy:        -9.7836432754

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1692      0.00000
      3       0.0143      0.00000
      4       0.9113      0.00000
      5       0.9115      0.00000
      6       1.3397      0.00000
      7       1.3728      0.00000
      8       1.4069      0.00000
      9       1.8079      0.00000
     10       2.2688      0.00000
     11       2.2693      0.00000
     12       2.6846      0.00000
     13       2.6849      0.00000
     14       2.7244      0.00000
     15       2.8406      0.00000
     16       2.8701      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.006   0.000
 -4.032  -6.861   0.000   0.013   0.000
  0.000   0.000  -0.343   0.000   0.000
  0.006   0.013   0.000  -0.329   0.000
  0.000   0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.004  -0.281  -0.001
 -0.390   0.057   0.001   0.041   0.000
 -0.004   0.001   0.000   0.000   0.000
 -0.281   0.041   0.000   0.030   0.000
 -0.001   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1419: real time      0.1419
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1131
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1257: real time      0.1257
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73452    -2.73078    14.25695     0.00085     0.25668     0.05600
  Hartree     7.73128     7.73184    10.26366     0.00012     0.03749     0.00818
  E(xc)      -5.72446    -5.72441    -5.49511     0.00001     0.00349     0.00076
  Local     -14.35252   -14.35560   -28.28064    -0.00069    -0.20904    -0.04561
  n-local    -4.82814    -4.82829    -5.50192    -0.00003    -0.01025    -0.00224
  augment     0.24449     0.24447     0.20704    -0.00000    -0.00056    -0.00012
  Kinetic    19.62948    19.62788    12.35791    -0.00037    -0.11062    -0.02414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02465    -0.02514    -2.18236    -0.00011    -0.03282    -0.00716
  in kB      -0.03950    -0.04028    -3.49652    -0.00018    -0.05258    -0.01147
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.033       0.042      -3.497       0.022      -0.053      -0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.615E-01 -.282E+00 -.185E+02   0.660E-01 0.302E+00 0.199E+02   -.129E-01 -.591E-01 -.388E+01   0.544E-06 0.293E-05 -.162E-04
   0.615E-01 0.282E+00 0.185E+02   -.660E-01 -.302E+00 -.199E+02   0.129E-01 0.591E-01 0.388E+01   0.838E-07 0.131E-05 -.947E-05
 -----------------------------------------------------------------------------------------------
   -.513E-06 -.382E-05 0.275E-04   0.000E+00 0.000E+00 0.000E+00   -.108E-06 -.113E-05 0.229E-05   0.628E-06 0.425E-05 -.256E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00141      5.00647      5.42495        -0.008435     -0.038659     -2.540613
      4.99859      4.99353      4.57505         0.008435      0.038658      2.540617
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164592 eV

  energy  without entropy=       -6.63164592  energy(sigma->0) =       -6.63164592
 d Force =-0.3125913E-07[-0.397E-03, 0.397E-03]  d Energy = 0.2505535E-05-0.254E-05
 d Force = 0.2677866E-06[ 0.311E-02,-0.311E-02]  d Ewald  = 0.2678304E-06-0.438E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1576


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631646  see above
  kinetic energy EKIN   =         0.027548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.67 K)
  nose potential ES     =        -0.003276
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0786: real time      0.0786
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      3.0671: real time      3.0720


--------------------------------------- Ionic step      172  -------------------------------------------




--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1287: real time      0.1292
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4422: real time      0.4430

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1796376E-05  (-0.5775548E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.31498E-04    rms(broyden)= 0.31439E-04
  rms(prec ) = 0.49450E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165238
  -Hartree energ DENC   =       -25.72697729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765510
  PAW double counting   =        17.66916886      -17.70907818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775129
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164400 eV

  energy without entropy =       -6.63164400  energy(sigma->0) =       -6.63164400


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0576
    SETDIJ:  cpu time      0.0672: real time      0.0673
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1681: real time      0.1682

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2697053E-06  (-0.4585992E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165238
  -Hartree energ DENC   =       -25.72694857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765260
  PAW double counting   =        17.66912520      -17.70903451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777779
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164427 eV

  energy without entropy =       -6.63164427  energy(sigma->0) =       -6.63164427


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3991     alpha+bet : -0.0552

 val. band max:       -9.8588888945   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1734594940   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6854294005
 Fermi energy:        -9.7835783015

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1735      0.00000
      3       0.0155      0.00000
      4       0.9087      0.00000
      5       0.9091      0.00000
      6       1.3236      0.00000
      7       1.3652      0.00000
      8       1.4079      0.00000
      9       1.7955      0.00000
     10       2.2695      0.00000
     11       2.2730      0.00000
     12       2.6865      0.00000
     13       2.6867      0.00000
     14       2.7232      0.00000
     15       2.8122      0.00000
     16       2.8697      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.006   0.000
 -4.032  -6.861   0.000   0.013   0.000
  0.000   0.000  -0.342   0.000   0.000
  0.006   0.013   0.000  -0.329   0.000
  0.000   0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.009  -0.280  -0.002
 -0.390   0.057   0.001   0.041   0.000
 -0.009   0.001   0.000   0.001   0.000
 -0.280   0.041   0.001   0.030   0.000
 -0.002   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1447: real time      0.1447
    FORLOC:  cpu time      0.0112: real time      0.0112
    FORNL :  cpu time      0.0194: real time      0.0211
    STRESS:  cpu time      0.1132: real time      0.1135
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1206: real time      0.1206
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73351    -2.71540    14.24056     0.00478     0.56854     0.14155
  Hartree     7.73142     7.73412    10.26119     0.00070     0.08303     0.02067
  E(xc)      -5.72446    -5.72421    -5.49534     0.00007     0.00772     0.00192
  Local     -14.35334   -14.36819   -28.26717    -0.00389    -0.46302    -0.11527
  n-local    -4.82817    -4.82889    -5.50126    -0.00019    -0.02271    -0.00565
  augment     0.24448     0.24440     0.20708    -0.00001    -0.00125    -0.00031
  Kinetic    19.62900    19.62124    12.36492    -0.00206    -0.24500    -0.06100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02484    -0.02718    -2.18027    -0.00061    -0.07269    -0.01810
  in kB      -0.03979    -0.04355    -3.49318    -0.00098    -0.11645    -0.02899
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.034       0.039      -3.493       0.022      -0.119      -0.030

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.156E+00 -.625E+00 -.185E+02   0.167E+00 0.670E+00 0.199E+02   -.326E-01 -.131E+00 -.388E+01   0.384E-05 0.168E-04 -.834E-04
   0.156E+00 0.625E+00 0.185E+02   -.167E+00 -.670E+00 -.199E+02   0.326E-01 0.131E+00 0.388E+01   0.201E-05 0.101E-04 -.434E-04
 -----------------------------------------------------------------------------------------------
   -.662E-05 -.284E-04 0.173E-03   0.000E+00 0.000E+00 0.000E+00   -.187E-05 -.886E-05 0.120E-04   0.586E-05 0.268E-04 -.127E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00357      5.01433      5.42474        -0.021338     -0.085669     -2.539328
      4.99643      4.98567      4.57526         0.021335      0.085658      2.539386
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000010      0.000058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164427 eV

  energy  without entropy=       -6.63164427  energy(sigma->0) =       -6.63164427
 d Force =-0.1154463E-06[-0.398E-03, 0.398E-03]  d Energy =-0.1647709E-05 0.153E-05
 d Force = 0.1128352E-05[ 0.311E-02,-0.311E-02]  d Ewald  = 0.1128535E-05-0.183E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1597: real time      0.1598


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631644  see above
  kinetic energy EKIN   =         0.027572
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.96 K)
  nose potential ES     =        -0.003298
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
    WAVPRE:  cpu time      0.0756: real time      0.0756
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3682: real time      1.3727


--------------------------------------- Ionic step      173  -------------------------------------------




--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0780
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0498: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1293: real time      0.1293
    MIXING:  cpu time      0.1205: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4440: real time      0.4444

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3016900E-05  (-0.7280040E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.25167E-04    rms(broyden)= 0.25063E-04
  rms(prec ) = 0.66275E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165039
  -Hartree energ DENC   =       -25.72708453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765911
  PAW double counting   =        17.66993947      -17.70984856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764329
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164098 eV

  energy without entropy =       -6.63164098  energy(sigma->0) =       -6.63164098


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0606
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1710: real time      0.1711

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6949138E-06  (-0.3871129E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165039
  -Hartree energ DENC   =       -25.72705134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765723
  PAW double counting   =        17.66996173      -17.70987087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767524
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164168 eV

  energy without entropy =       -6.63164168  energy(sigma->0) =       -6.63164168


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4043     alpha+bet : -0.0552

 val. band max:       -9.8588376208   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785933871   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6802442337
 Fermi energy:        -9.7835709174

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1786      0.00000
      3       0.0161      0.00000
      4       0.9051      0.00000
      5       0.9059      0.00000
      6       1.3171      0.00000
      7       1.3562      0.00000
      8       1.4049      0.00000
      9       1.7883      0.00000
     10       2.2657      0.00000
     11       2.2702      0.00000
     12       2.6850      0.00000
     13       2.6855      0.00000
     14       2.7177      0.00000
     15       2.8033      0.00000
     16       2.8623      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.006   0.000
 -4.032  -6.861   0.001   0.013   0.000
  0.000   0.001  -0.342   0.001   0.000
  0.006   0.013   0.001  -0.329   0.000
  0.000   0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.015  -0.280  -0.004
 -0.390   0.057   0.002   0.041   0.001
 -0.015   0.002   0.000   0.002   0.000
 -0.280   0.041   0.002   0.030   0.000
 -0.004   0.001   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1473: real time      0.1473
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1216: real time      0.1217
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73163    -2.68840    14.21168     0.01186     0.87961     0.22688
  Hartree     7.73169     7.73814    10.25687     0.00173     0.12847     0.03314
  E(xc)      -5.72444    -5.72386    -5.49574     0.00016     0.01196     0.00308
  Local     -14.35488   -14.39031   -28.24347    -0.00966    -0.71636    -0.18478
  n-local    -4.82824    -4.82996    -5.50011    -0.00047    -0.03513    -0.00906
  augment     0.24447     0.24433     0.20715    -0.00003    -0.00195    -0.00051
  Kinetic    19.62817    19.60966    12.37728    -0.00511    -0.37907    -0.09778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02511    -0.03066    -2.17659    -0.00152    -0.11248    -0.02902
  in kB      -0.04023    -0.04912    -3.48729    -0.00243    -0.18022    -0.04649
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.034       0.033      -3.487       0.020      -0.184      -0.048

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.250E+00 -.968E+00 -.185E+02   0.268E+00 0.104E+01 0.198E+02   -.524E-01 -.203E+00 -.388E+01   -.287E-06 -.363E-05 0.331E-04
   0.250E+00 0.968E+00 0.185E+02   -.268E+00 -.104E+01 -.198E+02   0.524E-01 0.203E+00 0.388E+01   -.695E-06 -.583E-05 0.944E-04
 -----------------------------------------------------------------------------------------------
   -.537E-06 0.177E-05 -.169E-03   0.000E+00 0.000E+00 0.000E+00   0.213E-06 0.201E-05 -.147E-04   -.982E-06 -.946E-05 0.128E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00572      5.02219      5.42438        -0.034241     -0.132639     -2.537199
      4.99428      4.97781      4.57562         0.034240      0.132633      2.537143
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000006     -0.000056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164168 eV

  energy  without entropy=       -6.63164168  energy(sigma->0) =       -6.63164168
 d Force =-0.1519538E-06[-0.398E-03, 0.398E-03]  d Energy =-0.2591691E-05 0.244E-05
 d Force = 0.1983083E-05[ 0.311E-02,-0.311E-02]  d Ewald  = 0.1983403E-05-0.320E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631642  see above
  kinetic energy EKIN   =         0.027566
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.89 K)
  nose potential ES     =        -0.003293
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607368 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0749: real time      0.0752
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3717: real time      1.3738


--------------------------------------- Ionic step      174  -------------------------------------------




--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0782
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0429: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1312: real time      0.1313
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4396: real time      0.4416

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2897188E-05  (-0.4798400E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.67483E-04    rms(broyden)= 0.67448E-04
  rms(prec ) = 0.91223E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164757
  -Hartree energ DENC   =       -25.72693130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765393
  PAW double counting   =        17.67151225      -17.71142177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779098
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164388 eV

  energy without entropy =       -6.63164388  energy(sigma->0) =       -6.63164388


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1732: real time      0.1733

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2406225E-06  (-0.2138211E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164757
  -Hartree energ DENC   =       -25.72690677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765136
  PAW double counting   =        17.67148613      -17.71139557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781326
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164412 eV

  energy without entropy =       -6.63164412  energy(sigma->0) =       -6.63164412


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1652
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3989     alpha+bet : -0.0552

 val. band max:       -9.8589066278   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1731068498   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6857997779
 Fermi energy:        -9.7835882135

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1731      0.00000
      3       0.0156      0.00000
      4       0.9089      0.00000
      5       0.9094      0.00000
      6       1.3245      0.00000
      7       1.3666      0.00000
      8       1.4076      0.00000
      9       1.7942      0.00000
     10       2.2689      0.00000
     11       2.2721      0.00000
     12       2.6859      0.00000
     13       2.6865      0.00000
     14       2.7228      0.00000
     15       2.8137      0.00000
     16       2.8710      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.000   0.006   0.000
 -4.032  -6.861   0.001   0.013   0.000
  0.000   0.001  -0.342   0.001   0.000
  0.006   0.013   0.001  -0.329   0.000
  0.000   0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.020  -0.280  -0.005
 -0.390   0.057   0.003   0.041   0.001
 -0.020   0.003   0.000   0.002   0.000
 -0.280   0.041   0.002   0.029   0.001
 -0.005   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1504: real time      0.1505
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1131: real time      0.1132
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1226: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72888    -2.64985    14.17037     0.02210     1.18927     0.31184
  Hartree     7.73212     7.74390    10.25074     0.00323     0.17370     0.04555
  E(xc)      -5.72439    -5.72333    -5.49629     0.00030     0.01617     0.00424
  Local     -14.35715   -14.42193   -28.20964    -0.01800    -0.96856    -0.25397
  n-local    -4.82835    -4.83149    -5.49847    -0.00088    -0.04750    -0.01245
  augment     0.24446     0.24424     0.20725    -0.00005    -0.00264    -0.00070
  Kinetic    19.62703    19.59320    12.39497    -0.00952    -0.51254    -0.13439
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02542    -0.03551    -2.17134    -0.00282    -0.15210    -0.03989
  in kB      -0.04072    -0.05689    -3.47886    -0.00452    -0.24369    -0.06391
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.035       0.025      -3.479       0.018      -0.249      -0.065

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.343E+00 -.131E+01 -.185E+02   0.368E+00 0.140E+01 0.198E+02   -.721E-01 -.275E+00 -.387E+01   -.304E-06 -.221E-05 -.187E-03
   0.343E+00 0.131E+01 0.185E+02   -.368E+00 -.140E+01 -.198E+02   0.720E-01 0.275E+00 0.387E+01   0.154E-05 0.394E-05 -.149E-03
 -----------------------------------------------------------------------------------------------
   -.136E-05 -.224E-05 0.472E-03   0.000E+00 0.000E+00 0.000E+00   -.219E-05 -.761E-05 0.372E-04   0.124E-05 0.173E-05 -.336E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00787      5.03003      5.42386        -0.047132     -0.179526     -2.533998
      4.99213      4.96997      4.57614         0.047130      0.179518      2.534171
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008      0.000173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164412 eV

  energy  without entropy=       -6.63164412  energy(sigma->0) =       -6.63164412
 d Force = 0.1477861E-07[-0.397E-03, 0.397E-03]  d Energy = 0.2442896E-05-0.243E-05
 d Force = 0.2825305E-05[ 0.311E-02,-0.311E-02]  d Ewald  = 0.2825758E-05-0.453E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631644  see above
  kinetic energy EKIN   =         0.027530
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.47 K)
  nose potential ES     =        -0.003259
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0744: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3745: real time      1.3781


--------------------------------------- Ionic step      175  -------------------------------------------




--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0781
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1290: real time      0.1291
    MIXING:  cpu time      0.1209: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4377: real time      0.4381

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1222243E-05  (-0.6859826E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.74051E-04    rms(broyden)= 0.74008E-04
  rms(prec ) = 0.96570E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164392
  -Hartree energ DENC   =       -25.72668329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763775
  PAW double counting   =        17.67322935      -17.71313870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71802056
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164510 eV

  energy without entropy =       -6.63164510  energy(sigma->0) =       -6.63164510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1742: real time      0.1743

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1664268E-06  (-0.3727820E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164392
  -Hartree energ DENC   =       -25.72669443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763823
  PAW double counting   =        17.67322566      -17.71313505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71801002
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164527 eV

  energy without entropy =       -6.63164527  energy(sigma->0) =       -6.63164527


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1656
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4129     alpha+bet : -0.0552

 val. band max:       -9.8590050112   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1838051477   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6751998635
 Fermi energy:        -9.7838401127

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1838      0.00000
      3       0.0136      0.00000
      4       0.9070      0.00000
      5       0.9073      0.00000
      6       1.3332      0.00000
      7       1.3606      0.00000
      8       1.3642      0.00000
      9       1.7883      0.00000
     10       2.2280      0.00000
     11       2.2328      0.00000
     12       2.6752      0.00000
     13       2.6760      0.00000
     14       2.7135      0.00000
     15       2.8297      0.00000
     16       2.8449      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.006   0.000
 -4.032  -6.861   0.001   0.013   0.000
  0.001   0.001  -0.342   0.001   0.000
  0.006   0.013   0.001  -0.330   0.000
  0.000   0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.025  -0.279  -0.007
 -0.390   0.057   0.004   0.041   0.001
 -0.025   0.004   0.000   0.003   0.000
 -0.279   0.041   0.003   0.029   0.001
 -0.007   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1517: real time      0.1534
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0197: real time      0.0196
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1227: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72526    -2.59984    14.11674     0.03545     1.49690     0.39625
  Hartree     7.73267     7.75137    10.24278     0.00518     0.21863     0.05787
  E(xc)      -5.72433    -5.72263    -5.49700     0.00048     0.02034     0.00539
  Local     -14.36012   -14.46294   -28.16573    -0.02887    -1.21910    -0.32271
  n-local    -4.82850    -4.83348    -5.49636    -0.00141    -0.05978    -0.01583
  augment     0.24445     0.24414     0.20736    -0.00008    -0.00332    -0.00089
  Kinetic    19.62555    19.57188    12.41793    -0.01528    -0.64510    -0.17077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02579    -0.04177    -2.16452    -0.00453    -0.19143    -0.05068
  in kB      -0.04133    -0.06692    -3.46795    -0.00726    -0.30671    -0.08120
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.035       0.014      -3.467       0.015      -0.314      -0.083

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.437E+00 -.165E+01 -.185E+02   0.469E+00 0.177E+01 0.198E+02   -.917E-01 -.346E+00 -.387E+01   0.184E-05 0.678E-05 0.203E-03
   0.437E+00 0.165E+01 0.185E+02   -.469E+00 -.177E+01 -.198E+02   0.917E-01 0.346E+00 0.387E+01   0.193E-05 0.714E-05 0.180E-03
 -----------------------------------------------------------------------------------------------
   -.737E-05 -.175E-04 -.526E-03   0.000E+00 0.000E+00 0.000E+00   0.105E-05 0.678E-05 -.416E-04   0.377E-05 0.139E-04 0.382E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01002      5.03786      5.42319        -0.059982     -0.226280     -2.530164
      4.98998      4.96214      4.57681         0.059979      0.226283      2.529979
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000003     -0.000185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164527 eV

  energy  without entropy=       -6.63164527  energy(sigma->0) =       -6.63164527
 d Force = 0.5033364E-06[-0.396E-03, 0.397E-03]  d Energy = 0.1148047E-05-0.645E-06
 d Force = 0.3648530E-05[ 0.311E-02,-0.310E-02]  d Ewald  = 0.3649115E-05-0.585E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1586


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631645  see above
  kinetic energy EKIN   =         0.027465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.72 K)
  nose potential ES     =        -0.003198
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.3776: real time      1.3814


--------------------------------------- Ionic step      176  -------------------------------------------




--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0802
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1307: real time      0.1307
    MIXING:  cpu time      0.1238: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4440: real time      0.4442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4488899E-05  (-0.1094263E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.60389E-04    rms(broyden)= 0.60321E-04
  rms(prec ) = 0.92149E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163947
  -Hartree energ DENC   =       -25.72651574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763716
  PAW double counting   =        17.67529223      -17.71520201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71817815
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164061 eV

  energy without entropy =       -6.63164061  energy(sigma->0) =       -6.63164061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0674: real time      0.0674
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1279: real time      0.1279
    MIXING:  cpu time      0.1228: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4332: real time      0.4336

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1036575E-05  (-0.3944571E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.34587E-04    rms(broyden)= 0.34583E-04
  rms(prec ) = 0.61294E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1362
  2.1362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163947
  -Hartree energ DENC   =       -25.72653905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763644
  PAW double counting   =        17.67528682      -17.71519648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71815528
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164165 eV

  energy without entropy =       -6.63164165  energy(sigma->0) =       -6.63164165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1235: real time      0.1235
    MIXING:  cpu time      0.1224: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4117: real time      0.4136

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1898155E-05  (-0.2938958E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.12290E-04    rms(broyden)= 0.12288E-04
  rms(prec ) = 0.35560E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4171
  1.4171  1.4171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163947
  -Hartree energ DENC   =       -25.72661714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764001
  PAW double counting   =        17.67528263      -17.71519228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71808267
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164355 eV

  energy without entropy =       -6.63164355  energy(sigma->0) =       -6.63164355


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0576
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1749: real time      0.1750

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5667211E-06  (-0.3014264E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163947
  -Hartree energ DENC   =       -25.72663920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764073
  PAW double counting   =        17.67526865      -17.71517829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71806190
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164411 eV

  energy without entropy =       -6.63164411  energy(sigma->0) =       -6.63164411


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4185     alpha+bet : -0.0552

 val. band max:       -9.8590309516   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1890438394   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6699871123
 Fermi energy:        -9.7839197606

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1890      0.00000
      3       0.0129      0.00000
      4       0.9067      0.00000
      5       0.9083      0.00000
      6       1.3272      0.00000
      7       1.3486      0.00000
      8       1.3613      0.00000
      9       1.7870      0.00000
     10       2.2127      0.00000
     11       2.2194      0.00000
     12       2.6733      0.00000
     13       2.6745      0.00000
     14       2.7138      0.00000
     15       2.8226      0.00000
     16       2.8358      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.006   0.000
 -4.032  -6.861   0.001   0.013   0.000
  0.001   0.001  -0.342   0.001   0.000
  0.006   0.013   0.001  -0.330   0.000
  0.000   0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.030  -0.279  -0.008
 -0.390   0.057   0.004   0.041   0.001
 -0.030   0.004   0.000   0.003   0.000
 -0.279   0.041   0.003   0.029   0.001
 -0.008   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1431: real time      0.1432
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1139: real time      0.1139
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1251: real time      0.1251
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72080    -2.53851    14.05094     0.05189     1.80190     0.47993
  Hartree     7.73335     7.76051    10.23299     0.00758     0.26318     0.07010
  E(xc)      -5.72427    -5.72181    -5.49789     0.00071     0.02449     0.00652
  Local     -14.36379   -14.51322   -28.11182    -0.04226    -1.46750    -0.39087
  n-local    -4.82868    -4.83592    -5.49375    -0.00207    -0.07196    -0.01917
  augment     0.24443     0.24402     0.20750    -0.00012    -0.00400    -0.00107
  Kinetic    19.62366    19.54566    12.44609    -0.02236    -0.77655    -0.20683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02635    -0.04952    -2.15618    -0.00663    -0.23045    -0.06138
  in kB      -0.04221    -0.07935    -3.45458    -0.01062    -0.36921    -0.09835
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.036       0.002      -3.454       0.012      -0.378      -0.101

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.530E+00 -.199E+01 -.184E+02   0.569E+00 0.214E+01 0.198E+02   -.111E+00 -.417E+00 -.386E+01   0.129E-06 0.179E-05 0.107E-04
   0.530E+00 0.199E+01 0.184E+02   -.569E+00 -.214E+01 -.198E+02   0.111E+00 0.417E+00 0.386E+01   -.451E-06 0.561E-06 -.245E-04
 -----------------------------------------------------------------------------------------------
   0.148E-06 -.187E-05 0.634E-05   0.000E+00 0.000E+00 0.000E+00   0.519E-07 -.547E-06 0.176E-05   -.322E-06 0.235E-05 -.138E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01216      5.04566      5.42236        -0.072767     -0.272888     -2.525139
      4.98784      4.95434      4.57764         0.072767      0.272888      2.525133
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164411 eV

  energy  without entropy=       -6.63164411  energy(sigma->0) =       -6.63164411
 d Force = 0.1224495E-05[-0.394E-03, 0.396E-03]  d Energy =-0.1153875E-05 0.238E-05
 d Force = 0.4446585E-05[ 0.310E-02,-0.309E-02]  d Ewald  = 0.4447294E-05-0.708E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1600: real time      0.1601


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631644  see above
  kinetic energy EKIN   =         0.027373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.65 K)
  nose potential ES     =        -0.003110
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0796: real time      0.0796
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      2.2304: real time      2.2345


--------------------------------------- Ionic step      177  -------------------------------------------




--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0773
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1257: real time      0.1257
    MIXING:  cpu time      0.1213: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4405: real time      0.4409

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3692609E-05  (-0.2801682E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.28819E-04    rms(broyden)= 0.28739E-04
  rms(prec ) = 0.53703E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163426
  -Hartree energ DENC   =       -25.72707724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766323
  PAW double counting   =        17.67719967      -17.71710896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764462
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164724 eV

  energy without entropy =       -6.63164724  energy(sigma->0) =       -6.63164724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0573
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1672: real time      0.1673

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3208767E-06  (-0.1922629E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163426
  -Hartree energ DENC   =       -25.72703745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765979
  PAW double counting   =        17.67720382      -17.71711315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768127
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164756 eV

  energy without entropy =       -6.63164756  energy(sigma->0) =       -6.63164756


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1654
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3991     alpha+bet : -0.0552

 val. band max:       -9.8588406342   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738193688   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6850212654
 Fermi energy:        -9.7835444232

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1738      0.00000
      3       0.0154      0.00000
      4       0.9085      0.00000
      5       0.9087      0.00000
      6       1.3246      0.00000
      7       1.3628      0.00000
      8       1.4075      0.00000
      9       1.7976      0.00000
     10       2.2701      0.00000
     11       2.2727      0.00000
     12       2.6865      0.00000
     13       2.6875      0.00000
     14       2.7227      0.00000
     15       2.8131      0.00000
     16       2.8673      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.006   0.000
 -4.032  -6.861   0.002   0.012   0.000
  0.001   0.002  -0.342   0.002   0.000
  0.006   0.012   0.002  -0.330   0.000
  0.000   0.000   0.000   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.035  -0.278  -0.009
 -0.390   0.057   0.005   0.041   0.001
 -0.035   0.005   0.000   0.004   0.000
 -0.278   0.041   0.004   0.029   0.001
 -0.009   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1441: real time      0.1441
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1252: real time      0.1270
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71549    -2.46604    13.97316     0.07137     2.10369     0.56274
  Hartree     7.73410     7.77128    10.22133     0.01042     0.30726     0.08219
  E(xc)      -5.72422    -5.72086    -5.49896     0.00097     0.02860     0.00765
  Local     -14.36810   -14.57259   -28.04795    -0.05812    -1.71328    -0.45831
  n-local    -4.82887    -4.83878    -5.49064    -0.00284    -0.08402    -0.02248
  augment     0.24441     0.24388     0.20766    -0.00016    -0.00467    -0.00125
  Kinetic    19.62127    19.51450    12.47934    -0.03075    -0.90662    -0.24252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02716    -0.05886    -2.14633    -0.00911    -0.26904    -0.07197
  in kB      -0.04352    -0.09431    -3.43880    -0.01460    -0.43106    -0.11531
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.037      -0.014      -3.438       0.007      -0.441      -0.118

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.623E+00 -.233E+01 -.184E+02   0.669E+00 0.250E+01 0.197E+02   -.131E+00 -.488E+00 -.385E+01   0.402E-06 -.283E-05 0.505E-04
   0.623E+00 0.233E+01 0.184E+02   -.669E+00 -.250E+01 -.197E+02   0.131E+00 0.488E+00 0.385E+01   0.319E-05 0.615E-05 0.111E-03
 -----------------------------------------------------------------------------------------------
   -.601E-05 -.145E-04 -.212E-03   0.000E+00 0.000E+00 0.000E+00   -.445E-06 0.749E-06 -.200E-04   0.360E-05 0.332E-05 0.161E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01429      5.05344      5.42138        -0.085498     -0.319356     -2.519285
      4.98571      4.94656      4.57862         0.085495      0.319345      2.519215
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000010     -0.000070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164756 eV

  energy  without entropy=       -6.63164756  energy(sigma->0) =       -6.63164756
 d Force = 0.1642293E-05[-0.392E-03, 0.396E-03]  d Energy = 0.3446764E-05-0.180E-05
 d Force = 0.5213710E-05[ 0.309E-02,-0.308E-02]  d Ewald  = 0.5214539E-05-0.829E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1559: real time      0.1561


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.027255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.28 K)
  nose potential ES     =        -0.002997
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0790: real time      0.0790
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      1.3687: real time      1.3726


--------------------------------------- Ionic step      178  -------------------------------------------




--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1295: real time      0.1295
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4420: real time      0.4422

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1015560E-05  (-0.2327264E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.30979E-04    rms(broyden)= 0.30902E-04
  rms(prec ) = 0.76114E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162831
  -Hartree energ DENC   =       -25.72713911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765804
  PAW double counting   =        17.67925724      -17.71916610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71757104
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164622 eV

  energy without entropy =       -6.63164622  energy(sigma->0) =       -6.63164622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1666: real time      0.1667

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7312060E-06  (-0.8944664E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162831
  -Hartree energ DENC   =       -25.72713401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766158
  PAW double counting   =        17.67931021      -17.71921933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71758014
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164695 eV

  energy without entropy =       -6.63164695  energy(sigma->0) =       -6.63164695


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1652
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4040     alpha+bet : -0.0552

 val. band max:       -9.8587900717   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1786602773   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6801297944
 Fermi energy:        -9.7835348090

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1787      0.00000
      3       0.0156      0.00000
      4       0.9054      0.00000
      5       0.9057      0.00000
      6       1.3186      0.00000
      7       1.3543      0.00000
      8       1.4048      0.00000
      9       1.7913      0.00000
     10       2.2666      0.00000
     11       2.2698      0.00000
     12       2.6842      0.00000
     13       2.6860      0.00000
     14       2.7185      0.00000
     15       2.8050      0.00000
     16       2.8604      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.006   0.000
 -4.032  -6.861   0.002   0.012   0.000
  0.001   0.002  -0.342   0.002   0.000
  0.006   0.012   0.002  -0.330   0.001
  0.000   0.000   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.040  -0.277  -0.011
 -0.390   0.057   0.006   0.041   0.002
 -0.040   0.006   0.001   0.004   0.000
 -0.277   0.041   0.004   0.029   0.001
 -0.011   0.002   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1415: real time      0.1417
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0197
    STRESS:  cpu time      0.1130: real time      0.1131
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1249: real time      0.1249
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70936    -2.38264    13.88363     0.09382     2.40170     0.64452
  Hartree     7.73500     7.78370    10.20797     0.01370     0.35078     0.09413
  E(xc)      -5.72414    -5.71973    -5.50017     0.00127     0.03264     0.00876
  Local     -14.37311   -14.64095   -27.97454    -0.07641    -1.95598    -0.52491
  n-local    -4.82911    -4.84208    -5.48709    -0.00374    -0.09592    -0.02574
  augment     0.24439     0.24371     0.20785    -0.00021    -0.00533    -0.00143
  Kinetic    19.61862    19.47878    12.51765    -0.04043    -1.03503    -0.27776
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02796    -0.06947    -2.13496    -0.01198    -0.30714    -0.08242
  in kB      -0.04480    -0.11130    -3.42059    -0.01919    -0.49210    -0.13205
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.039      -0.032      -3.419       0.003      -0.504      -0.135

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.716E+00 -.267E+01 -.183E+02   0.768E+00 0.286E+01 0.197E+02   -.150E+00 -.559E+00 -.384E+01   -.165E-05 -.634E-05 -.117E-03
   0.716E+00 0.267E+01 0.183E+02   -.768E+00 -.286E+01 -.197E+02   0.150E+00 0.559E+00 0.384E+01   -.156E-05 -.811E-05 -.471E-04
 -----------------------------------------------------------------------------------------------
   0.702E-05 0.273E-04 0.219E-03   0.000E+00 0.000E+00 0.000E+00   0.512E-06 0.147E-05 0.193E-04   -.321E-05 -.144E-04 -.164E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01642      5.06117      5.42025        -0.098167     -0.365604     -2.512461
      4.98358      4.93883      4.57975         0.098171      0.365618      2.512535
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000014      0.000074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164695 eV

  energy  without entropy=       -6.63164695  energy(sigma->0) =       -6.63164695
 d Force = 0.1504091E-05[-0.391E-03, 0.394E-03]  d Energy =-0.6052309E-06 0.211E-05
 d Force = 0.5944557E-05[ 0.307E-02,-0.306E-02]  d Ewald  = 0.5945493E-05-0.936E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1567: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631647  see above
  kinetic energy EKIN   =         0.027114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.64 K)
  nose potential ES     =        -0.002861
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
    WAVPRE:  cpu time      0.0789: real time      0.0789
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      1.3667: real time      1.3687


--------------------------------------- Ionic step      179  -------------------------------------------




--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1251: real time      0.1271
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4399: real time      0.4420

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4031164E-05  (-0.1592198E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.81701E-04    rms(broyden)= 0.81669E-04
  rms(prec ) = 0.10889E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162168
  -Hartree energ DENC   =       -25.72697077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765979
  PAW double counting   =        17.68157001      -17.72147971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773767
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165025 eV

  energy without entropy =       -6.63165025  energy(sigma->0) =       -6.63165025


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0574
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0434: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1675: real time      0.1677

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2171525E-06  (-0.3827356E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162168
  -Hartree energ DENC   =       -25.72692419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765400
  PAW double counting   =        17.68157753      -17.72148702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777890
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165047 eV

  energy without entropy =       -6.63165047  energy(sigma->0) =       -6.63165047


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1651       2 -41.1655
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3983     alpha+bet : -0.0552

 val. band max:       -9.8588894485   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1727206205   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6861688280
 Fermi energy:        -9.7835742038

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1727      0.00000
      3       0.0151      0.00000
      4       0.9096      0.00000
      5       0.9103      0.00000
      6       1.3261      0.00000
      7       1.3661      0.00000
      8       1.4077      0.00000
      9       1.7962      0.00000
     10       2.2696      0.00000
     11       2.2715      0.00000
     12       2.6846      0.00000
     13       2.6870      0.00000
     14       2.7247      0.00000
     15       2.8150      0.00000
     16       2.8704      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.006   0.000
 -4.032  -6.861   0.002   0.012   0.001
  0.001   0.002  -0.342   0.002   0.000
  0.006   0.012   0.002  -0.330   0.001
  0.000   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.045  -0.277  -0.012
 -0.390   0.057   0.007   0.041   0.002
 -0.045   0.007   0.001   0.005   0.000
 -0.277   0.041   0.005   0.029   0.001
 -0.012   0.002   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1433: real time      0.1433
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1131: real time      0.1132
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1244: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70243    -2.28855    13.78260     0.11919     2.69540     0.72512
  Hartree     7.73605     7.79774    10.19294     0.01741     0.39368     0.10591
  E(xc)      -5.72404    -5.71845    -5.50153     0.00162     0.03664     0.00986
  Local     -14.37881   -14.71809   -27.89177    -0.09707    -2.19518    -0.59055
  n-local    -4.82938    -4.84582    -5.48308    -0.00475    -0.10765    -0.02896
  augment     0.24437     0.24349     0.20807    -0.00026    -0.00598    -0.00161
  Kinetic    19.61570    19.43857    12.56090    -0.05136    -1.16162    -0.31250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02879    -0.08137    -2.12212    -0.01522    -0.34471    -0.09273
  in kB      -0.04613    -0.13037    -3.40002    -0.02438    -0.55228    -0.14858
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.040      -0.052      -3.398      -0.003      -0.565      -0.152

 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
 -----------------------------------------------------------------------------------------------
   -.808E+00 -.300E+01 -.183E+02   0.867E+00 0.322E+01 0.196E+02   -.169E+00 -.630E+00 -.383E+01   0.629E-05 0.205E-04 0.188E-03
   0.808E+00 0.300E+01 0.183E+02   -.867E+00 -.322E+01 -.196E+02   0.169E+00 0.630E+00 0.383E+01   0.663E-05 0.207E-04 0.231E-03
 -----------------------------------------------------------------------------------------------
   -.221E-04 -.851E-04 -.559E-03   0.000E+00 0.000E+00 0.000E+00   -.158E-05 -.505E-05 -.432E-04   0.129E-04 0.412E-04 0.419E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01852      5.06886      5.41898        -0.110796     -0.411678     -2.504942
      4.98148      4.93114      4.58102         0.110785      0.411629      2.504758
 -----------------------------------------------------------------------------------
    total drift:                               -0.000011     -0.000049     -0.000184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165047 eV

  energy  without entropy=       -6.63165047  energy(sigma->0) =       -6.63165047
 d Force = 0.8094850E-06[-0.390E-03, 0.391E-03]  d Energy = 0.3517111E-05-0.271E-05
 d Force = 0.6634370E-05[ 0.306E-02,-0.304E-02]  d Ewald  = 0.6635409E-05-0.104E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1589: real time      0.1591


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631650  see above
  kinetic energy EKIN   =         0.026950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.75 K)
  nose potential ES     =        -0.002704
  nose kinetic   EPS    =         0.000033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
    WAVPRE:  cpu time      0.0802: real time      0.0802
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.3723: real time      1.3763


--------------------------------------- Ionic step      180  -------------------------------------------




--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0781
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1298: real time      0.1298
    MIXING:  cpu time      0.1214: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4384: real time      0.4386

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9329889E-06  (-0.1574554E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.91609E-04    rms(broyden)= 0.91573E-04
  rms(prec ) = 0.12099E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161440
  -Hartree energ DENC   =       -25.72657996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763317
  PAW double counting   =        17.68376322      -17.72367256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71809402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164932 eV

  energy without entropy =       -6.63164932  energy(sigma->0) =       -6.63164932


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0584: real time      0.0584
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1822: real time      0.1823

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3679379E-06  (-0.5135288E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161440
  -Hartree energ DENC   =       -25.72660120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763393
  PAW double counting   =        17.68372960      -17.72363898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71807386
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164969 eV

  energy without entropy =       -6.63164969  energy(sigma->0) =       -6.63164969


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1657       2 -41.1652
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4181     alpha+bet : -0.0552

 val. band max:       -9.8590369291   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1879869459   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6710499831
 Fermi energy:        -9.7839015538

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1880      0.00000
      3       0.0131      0.00000
      4       0.9064      0.00000
      5       0.9079      0.00000
      6       1.3279      0.00000
      7       1.3516      0.00000
      8       1.3616      0.00000
      9       1.7812      0.00000
     10       2.2158      0.00000
     11       2.2222      0.00000
     12       2.6710      0.00000
     13       2.6733      0.00000
     14       2.7129      0.00000
     15       2.8260      0.00000
     16       2.8399      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.006   0.000
 -4.032  -6.861   0.002   0.012   0.001
  0.001   0.002  -0.342   0.002   0.000
  0.006   0.012   0.002  -0.330   0.001
  0.000   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.050  -0.276  -0.014
 -0.390   0.057   0.007   0.040   0.002
 -0.050   0.007   0.001   0.005   0.000
 -0.276   0.040   0.005   0.029   0.001
 -0.014   0.002   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1485: real time      0.1488
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1135: real time      0.1152
    FORHAR:  cpu time      0.0168: real time      0.0168
    MIXING:  cpu time      0.1242: real time      0.1242
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69471    -2.18405    13.67037     0.14739     2.98429     0.80441
  Hartree     7.73724     7.81334    10.17627     0.02153     0.43587     0.11749
  E(xc)      -5.72391    -5.71702    -5.50302     0.00200     0.04056     0.01093
  Local     -14.38516   -14.80378   -27.79985    -0.12004    -2.43046    -0.65512
  n-local    -4.82970    -4.84998    -5.47865    -0.00587    -0.11919    -0.03213
  augment     0.24435     0.24325     0.20831    -0.00032    -0.00663    -0.00179
  Kinetic    19.61251    19.39396    12.60897    -0.06351    -1.28611    -0.34667
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02964    -0.09453    -2.10784    -0.01881    -0.38166    -0.10288
  in kB      -0.04749    -0.15145    -3.37714    -0.03014    -0.61149    -0.16483
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.042      -0.074      -3.374      -0.009      -0.626      -0.169

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.899E+00 -.334E+01 -.182E+02   0.965E+00 0.358E+01 0.195E+02   -.189E+00 -.699E+00 -.382E+01   -.981E-05 -.362E-04 -.215E-03
   0.899E+00 0.334E+01 0.182E+02   -.965E+00 -.358E+01 -.195E+02   0.189E+00 0.699E+00 0.382E+01   -.110E-04 -.396E-04 -.260E-03
 -----------------------------------------------------------------------------------------------
   0.278E-04 0.980E-04 0.649E-03   0.000E+00 0.000E+00 0.000E+00   0.735E-06 0.153E-05 0.514E-04   -.208E-04 -.758E-04 -.475E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02062      5.07650      5.41755        -0.123340     -0.457376     -2.496233
      4.97938      4.92350      4.58245         0.123348      0.457400      2.496458
 -----------------------------------------------------------------------------------
    total drift:                                0.000008      0.000024      0.000226


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164969 eV

  energy  without entropy=       -6.63164969  energy(sigma->0) =       -6.63164969
 d Force =-0.1728205E-06[-0.388E-03, 0.388E-03]  d Energy =-0.7822036E-06 0.609E-06
 d Force = 0.7278966E-05[ 0.304E-02,-0.302E-02]  d Ewald  = 0.7280094E-05-0.113E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1634: real time      0.1635


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631650  see above
  kinetic energy EKIN   =         0.026768
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.63 K)
  nose potential ES     =        -0.002529
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0758: real time      0.0758
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3901: real time      1.3938


--------------------------------------- Ionic step      181  -------------------------------------------




--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1326: real time      0.1329
    MIXING:  cpu time      0.1239: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4420: real time      0.4424

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7951434E-05  (-0.2557046E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.75769E-04    rms(broyden)= 0.75704E-04
  rms(prec ) = 0.11653E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160652
  -Hartree energ DENC   =       -25.72637736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763495
  PAW double counting   =        17.68566449      -17.72557448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71828192
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164137 eV

  energy without entropy =       -6.63164137  energy(sigma->0) =       -6.63164137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0576
    SETDIJ:  cpu time      0.0673: real time      0.0674
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1306: real time      0.1307
    MIXING:  cpu time      0.1220: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4356: real time      0.4358

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1548550E-05  (-0.6475194E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.42477E-04    rms(broyden)= 0.42473E-04
  rms(prec ) = 0.77303E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1103
  2.1103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160652
  -Hartree energ DENC   =       -25.72642045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763521
  PAW double counting   =        17.68564603      -17.72555587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71824079
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164292 eV

  energy without entropy =       -6.63164292  energy(sigma->0) =       -6.63164292


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1301: real time      0.1304
    MIXING:  cpu time      0.1228: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4186: real time      0.4190

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2819350E-05  (-0.4453572E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.15176E-04    rms(broyden)= 0.15174E-04
  rms(prec ) = 0.45918E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4451
  1.4451  1.4451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160652
  -Hartree energ DENC   =       -25.72652029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763817
  PAW double counting   =        17.68558274      -17.72549250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71814681
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164574 eV

  energy without entropy =       -6.63164574  energy(sigma->0) =       -6.63164574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0667: real time      0.0666
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1279: real time      0.1297
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4274

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1108517E-05  (-0.6531238E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.93469E-05    rms(broyden)= 0.93468E-05
  rms(prec ) = 0.37371E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5503
  4.8429  1.2599  1.5480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160652
  -Hartree energ DENC   =       -25.72656463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763968
  PAW double counting   =        17.68556050      -17.72547026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71810507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164685 eV

  energy without entropy =       -6.63164685  energy(sigma->0) =       -6.63164685


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1341: real time      0.1342
    MIXING:  cpu time      0.1261: real time      0.1263
    --------------------------------------------
      LOOP:  cpu time      0.4262: real time      0.4266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4747543E-05  (-0.1621462E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.31340E-05    rms(broyden)= 0.31338E-05
  rms(prec ) = 0.39873E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6673
  6.9217  1.4489  1.4489  0.8499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160652
  -Hartree energ DENC   =       -25.72678869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764562
  PAW double counting   =        17.68540320      -17.72531270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789197
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165159 eV

  energy without entropy =       -6.63165159  energy(sigma->0) =       -6.63165159


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0502: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1736: real time      0.1737

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1508263E-07  (-0.2470912E-10)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160652
  -Hartree energ DENC   =       -25.72678782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764515
  PAW double counting   =        17.68540553      -17.72531501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789239
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165161 eV

  energy without entropy =       -6.63165161  energy(sigma->0) =       -6.63165161


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3958     alpha+bet : -0.0552

 val. band max:       -9.8589461944   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705860024   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6883601920
 Fermi energy:        -9.7836614611

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1706      0.00000
      3       0.0138      0.00000
      4       0.9109      0.00000
      5       0.9124      0.00000
      6       1.3413      0.00000
      7       1.3703      0.00000
      8       1.4018      0.00000
      9       1.8061      0.00000
     10       2.2624      0.00000
     11       2.2655      0.00000
     12       2.6812      0.00000
     13       2.6845      0.00000
     14       2.7247      0.00000
     15       2.8409      0.00000
     16       2.8652      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.006   0.000
 -4.032  -6.861   0.002   0.012   0.001
  0.001   0.002  -0.342   0.003   0.000
  0.006   0.012   0.003  -0.330   0.001
  0.000   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.055  -0.275  -0.015
 -0.390   0.057   0.008   0.040   0.002
 -0.055   0.008   0.001   0.006   0.000
 -0.275   0.040   0.006   0.028   0.002
 -0.015   0.002   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1499: real time      0.1499
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1145: real time      0.1145
    FORHAR:  cpu time      0.0164: real time      0.0165
    MIXING:  cpu time      0.1244: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68623    -2.06942    13.54726     0.17836     3.26790     0.88225
  Hartree     7.73848     7.83041    10.15788     0.02605     0.47730     0.12886
  E(xc)      -5.72381    -5.71548    -5.50469     0.00242     0.04442     0.01199
  Local     -14.39209   -14.89772   -27.69888    -0.14525    -2.66144    -0.71852
  n-local    -4.83002    -4.85451    -5.47375    -0.00711    -0.13051    -0.03524
  augment     0.24432     0.24296     0.20857    -0.00039    -0.00726    -0.00196
  Kinetic    19.60881    19.34483    12.66163    -0.07685    -1.40835    -0.38022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03080    -0.10919    -2.09223    -0.02277    -0.41794    -0.11284
  in kB      -0.04934    -0.17494    -3.35213    -0.03649    -0.66961    -0.18079
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.044      -0.098      -3.349      -0.016      -0.685      -0.185

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.990E+00 -.367E+01 -.181E+02   0.106E+01 0.393E+01 0.195E+02   -.208E+00 -.769E+00 -.380E+01   -.201E-06 -.141E-05 -.901E-05
   0.990E+00 0.367E+01 0.181E+02   -.106E+01 -.393E+01 -.195E+02   0.208E+00 0.769E+00 0.380E+01   0.194E-06 0.591E-07 -.397E-05
 -----------------------------------------------------------------------------------------------
   0.267E-06 0.197E-05 0.163E-04   0.000E+00 0.000E+00 0.000E+00   -.933E-07 0.150E-07 0.141E-05   -.649E-08 -.135E-05 -.130E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02270      5.08409      5.41598        -0.135784     -0.502693     -2.486916
      4.97730      4.91591      4.58402         0.135784      0.502694      2.486921
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165161 eV

  energy  without entropy=       -6.63165161  energy(sigma->0) =       -6.63165161
 d Force =-0.2986061E-06[-0.385E-03, 0.384E-03]  d Energy = 0.1919671E-05-0.222E-05
 d Force = 0.7874954E-05[ 0.302E-02,-0.300E-02]  d Ewald  = 0.7876165E-05-0.121E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631652  see above
  kinetic energy EKIN   =         0.026572
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.35 K)
  nose potential ES     =        -0.002339
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607373 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0769: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      3.0875: real time      3.0925


--------------------------------------- Ionic step      182  -------------------------------------------




--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0771
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1344: real time      0.1344
    MIXING:  cpu time      0.1232: real time      0.1250
    --------------------------------------------
      LOOP:  cpu time      0.4441: real time      0.4459

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2678003E-05  (-0.4851455E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.40591E-04    rms(broyden)= 0.40526E-04
  rms(prec ) = 0.79953E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159810
  -Hartree energ DENC   =       -25.72719125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766429
  PAW double counting   =        17.68661222      -17.72652114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71749757
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164892 eV

  energy without entropy =       -6.63164892  energy(sigma->0) =       -6.63164892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1742: real time      0.1743

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5230819E-06  (-0.7226603E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159810
  -Hartree energ DENC   =       -25.72714473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766177
  PAW double counting   =        17.68664002      -17.72654908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71754194
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164944 eV

  energy without entropy =       -6.63164944  energy(sigma->0) =       -6.63164944


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1650
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4011     alpha+bet : -0.0552

 val. band max:       -9.8587709696   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1761815212   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6825894485
 Fermi energy:        -9.7835098085

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1762      0.00000
      3       0.0147      0.00000
      4       0.9066      0.00000
      5       0.9081      0.00000
      6       1.3246      0.00000
      7       1.3564      0.00000
      8       1.4055      0.00000
      9       1.7972      0.00000
     10       2.2692      0.00000
     11       2.2706      0.00000
     12       2.6831      0.00000
     13       2.6875      0.00000
     14       2.7223      0.00000
     15       2.8131      0.00000
     16       2.8614      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.006   0.000
 -4.032  -6.861   0.003   0.012   0.001
  0.001   0.003  -0.342   0.003   0.000
  0.006   0.012   0.003  -0.330   0.001
  0.000   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.060  -0.273  -0.016
 -0.390   0.057   0.009   0.040   0.002
 -0.060   0.009   0.001   0.006   0.000
 -0.273   0.040   0.006   0.028   0.002
 -0.016   0.002   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1436: real time      0.1439
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1137: real time      0.1137
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1224: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67702    -1.94497    13.41358     0.21200     3.54581     0.95853
  Hartree     7.73982     7.84892    10.13790     0.03097     0.51788     0.14000
  E(xc)      -5.72371    -5.71383    -5.50652     0.00288     0.04820     0.01303
  Local     -14.39961   -14.99970   -27.58921    -0.17265    -2.88776    -0.78064
  n-local    -4.83036    -4.85943    -5.46843    -0.00845    -0.14161    -0.03828
  augment     0.24429     0.24267     0.20885    -0.00047    -0.00787    -0.00213
  Kinetic    19.60476    19.29146    12.71879    -0.09135    -1.52812    -0.41309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03208    -0.12513    -2.07530    -0.02707    -0.45346    -0.12259
  in kB      -0.05140    -0.20049    -3.32500    -0.04338    -0.72652    -0.19641
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.046      -0.125      -3.321      -0.023      -0.744      -0.201

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.108E+01 -.400E+01 -.181E+02   0.116E+01 0.429E+01 0.194E+02   -.226E+00 -.838E+00 -.379E+01   -.661E-05 -.251E-04 -.140E-03
   0.108E+01 0.400E+01 0.181E+02   -.116E+01 -.429E+01 -.194E+02   0.226E+00 0.838E+00 0.379E+01   -.516E-05 -.225E-04 -.740E-04
 -----------------------------------------------------------------------------------------------
   0.164E-04 0.625E-04 0.292E-03   0.000E+00 0.000E+00 0.000E+00   0.122E-05 0.531E-05 0.258E-04   -.118E-04 -.476E-04 -.214E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02477      5.09161      5.41427        -0.148111     -0.547612     -2.476611
      4.97523      4.90839      4.58573         0.148117      0.547633      2.476715
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000020      0.000103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164944 eV

  energy  without entropy=       -6.63164944  energy(sigma->0) =       -6.63164944
 d Force = 0.5543550E-06[-0.381E-03, 0.382E-03]  d Energy =-0.2170003E-05 0.272E-05
 d Force = 0.8419876E-05[ 0.300E-02,-0.298E-02]  d Ewald  = 0.8421157E-05-0.128E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1588


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.026366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.96 K)
  nose potential ES     =        -0.002137
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0803: real time      0.0803
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3800: real time      1.3836


--------------------------------------- Ionic step      183  -------------------------------------------




--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0777
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0512: real time      0.0512
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1328: real time      0.1331
    MIXING:  cpu time      0.1229: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4510: real time      0.4515

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1408691E-05  (-0.3785100E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.56360E-04    rms(broyden)= 0.56314E-04
  rms(prec ) = 0.11765E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158918
  -Hartree energ DENC   =       -25.72740922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767773
  PAW double counting   =        17.68775355      -17.72766253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71728265
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164751 eV

  energy without entropy =       -6.63164751  energy(sigma->0) =       -6.63164751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1262: real time      0.1263
    MIXING:  cpu time      0.1243: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4170: real time      0.4172

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1051097E-05  (-0.4614812E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.35419E-04    rms(broyden)= 0.35416E-04
  rms(prec ) = 0.93296E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2758
  2.2758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158918
  -Hartree energ DENC   =       -25.72734323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767466
  PAW double counting   =        17.68778158      -17.72769062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71734656
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164856 eV

  energy without entropy =       -6.63164856  energy(sigma->0) =       -6.63164856


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1271: real time      0.1294
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4233: real time      0.4257

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2430307E-05  (-0.5622269E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.23032E-04    rms(broyden)= 0.23030E-04
  rms(prec ) = 0.61874E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4950
  1.4950  1.4950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158918
  -Hartree energ DENC   =       -25.72713622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766185
  PAW double counting   =        17.68782395      -17.72773302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71754316
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165099 eV

  energy without entropy =       -6.63165099  energy(sigma->0) =       -6.63165099


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1664: real time      0.1665

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8674353E-06  (-0.1483073E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158918
  -Hartree energ DENC   =       -25.72704883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765634
  PAW double counting   =        17.68788563      -17.72779472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71762589
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165186 eV

  energy without entropy =       -6.63165186  energy(sigma->0) =       -6.63165186


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1651       2 -41.1652
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3999     alpha+bet : -0.0552

 val. band max:       -9.8588129436   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1748549326   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6839580110
 Fermi energy:        -9.7835374218

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1749      0.00000
      3       0.0147      0.00000
      4       0.9076      0.00000
      5       0.9094      0.00000
      6       1.3262      0.00000
      7       1.3590      0.00000
      8       1.4062      0.00000
      9       1.7981      0.00000
     10       2.2694      0.00000
     11       2.2706      0.00000
     12       2.6834      0.00000
     13       2.6880      0.00000
     14       2.7236      0.00000
     15       2.8149      0.00000
     16       2.8638      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.001   0.006   0.000
 -4.032  -6.861   0.003   0.012   0.001
  0.001   0.003  -0.342   0.003   0.000
  0.006   0.012   0.003  -0.330   0.001
  0.000   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.065  -0.272  -0.018
 -0.390   0.057   0.010   0.040   0.003
 -0.065   0.010   0.002   0.007   0.000
 -0.272   0.040   0.007   0.028   0.002
 -0.018   0.003   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1568: real time      0.1569
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1236: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66708    -1.81101    13.26968     0.24823     3.81763     1.03314
  Hartree     7.74131     7.86889    10.11647     0.03626     0.55759     0.15090
  E(xc)      -5.72357    -5.71201    -5.50845     0.00337     0.05189     0.01404
  Local     -14.40776   -15.10951   -27.47127    -0.20216    -3.10914    -0.84141
  n-local    -4.83076    -4.86474    -5.46272    -0.00989    -0.15246    -0.04126
  augment     0.24427     0.24238     0.20916    -0.00055    -0.00847    -0.00229
  Kinetic    19.60053    19.23415    12.78038    -0.10696    -1.64526    -0.44524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03332    -0.14211    -2.05702    -0.03170    -0.48822    -0.13213
  in kB      -0.05338    -0.22769    -3.29571    -0.05079    -0.78221    -0.21170
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.048      -0.154      -3.291      -0.030      -0.801      -0.217

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.117E+01 -.432E+01 -.180E+02   0.125E+01 0.463E+01 0.193E+02   -.245E+00 -.906E+00 -.377E+01   0.252E-05 0.859E-05 0.190E-04
   0.117E+01 0.432E+01 0.180E+02   -.125E+01 -.463E+01 -.193E+02   0.245E+00 0.906E+00 0.377E+01   0.346E-05 0.961E-05 0.692E-04
 -----------------------------------------------------------------------------------------------
   -.648E-05 -.215E-04 -.921E-04   0.000E+00 0.000E+00 0.000E+00   -.899E-06 -.240E-05 -.105E-04   0.598E-05 0.182E-04 0.882E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02681      5.09908      5.41242        -0.160339     -0.592171     -2.465633
      4.97319      4.90092      4.58758         0.160338      0.592165      2.465619
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000006     -0.000014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165186 eV

  energy  without entropy=       -6.63165186  energy(sigma->0) =       -6.63165186
 d Force = 0.1816974E-05[-0.376E-03, 0.380E-03]  d Energy = 0.2417066E-05-0.600E-06
 d Force = 0.8911627E-05[ 0.297E-02,-0.295E-02]  d Ewald  = 0.8913049E-05-0.142E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1574: real time      0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631652  see above
  kinetic energy EKIN   =         0.026154
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.50 K)
  nose potential ES     =        -0.001926
  nose kinetic   EPS    =         0.000054
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0006: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0817: real time      0.0817
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      2.2322: real time      2.2372


--------------------------------------- Ionic step      184  -------------------------------------------




--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0789
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1307: real time      0.1308
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4405: real time      0.4407

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1532749E-04  (-0.1787275E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.54082E-04    rms(broyden)= 0.54055E-04
  rms(prec ) = 0.12622E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157983
  -Hartree energ DENC   =       -25.72594909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761919
  PAW double counting   =        17.68916034      -17.72906998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71866239
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163566 eV

  energy without entropy =       -6.63163566  energy(sigma->0) =       -6.63163566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1286: real time      0.1288
    MIXING:  cpu time      0.1219: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4323: real time      0.4343

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3300487E-05  (-0.4591374E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.35408E-04    rms(broyden)= 0.35406E-04
  rms(prec ) = 0.10366E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2449
  2.2449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157983
  -Hartree energ DENC   =       -25.72604705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762156
  PAW double counting   =        17.68913401      -17.72904367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71857007
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163896 eV

  energy without entropy =       -6.63163896  energy(sigma->0) =       -6.63163896


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0568
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1276: real time      0.1277
    MIXING:  cpu time      0.1217: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4159: real time      0.4161

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8532806E-05  (-0.1069891E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.25206E-04    rms(broyden)= 0.25204E-04
  rms(prec ) = 0.67166E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4625
  1.0237  1.9013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157983
  -Hartree energ DENC   =       -25.72641176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764196
  PAW double counting   =        17.68915718      -17.72906739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71823375
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164749 eV

  energy without entropy =       -6.63164749  energy(sigma->0) =       -6.63164749


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0607
    SETDIJ:  cpu time      0.0674: real time      0.0674
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1255: real time      0.1255
    MIXING:  cpu time      0.1230: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4269: real time      0.4273

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2510676E-05  (-0.1267381E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.13619E-04    rms(broyden)= 0.13619E-04
  rms(prec ) = 0.49957E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7064
  5.1448  1.1575  1.8167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157983
  -Hartree energ DENC   =       -25.72648249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764143
  PAW double counting   =        17.68905091      -17.72896094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71816518
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165001 eV

  energy without entropy =       -6.63165001  energy(sigma->0) =       -6.63165001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1356: real time      0.1356
    MIXING:  cpu time      0.1232: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7020055E-05  (-0.2278951E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.38036E-05    rms(broyden)= 0.38031E-05
  rms(prec ) = 0.52619E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2716
  8.5479  1.0357  1.7513  1.7513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157983
  -Hartree energ DENC   =       -25.72680349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764899
  PAW double counting   =        17.68881470      -17.72872437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785911
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165703 eV

  energy without entropy =       -6.63165703  energy(sigma->0) =       -6.63165703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1737: real time      0.1738

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4735007E-07  (-0.9464785E-10)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157983
  -Hartree energ DENC   =       -25.72679821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764748
  PAW double counting   =        17.68882025      -17.72872985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786300
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165707 eV

  energy without entropy =       -6.63165707  energy(sigma->0) =       -6.63165707


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3952     alpha+bet : -0.0552

 val. band max:       -9.8589315002   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699690957   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6889624046
 Fermi energy:        -9.7836378446

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1700      0.00000
      3       0.0135      0.00000
      4       0.9113      0.00000
      5       0.9142      0.00000
      6       1.3417      0.00000
      7       1.3714      0.00000
      8       1.4025      0.00000
      9       1.8040      0.00000
     10       2.2648      0.00000
     11       2.2668      0.00000
     12       2.6792      0.00000
     13       2.6850      0.00000
     14       2.7274      0.00000
     15       2.8416      0.00000
     16       2.8668      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.002   0.006   0.000
 -4.032  -6.861   0.003   0.012   0.001
  0.002   0.003  -0.342   0.003   0.000
  0.006   0.012   0.003  -0.330   0.001
  0.000   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.070  -0.271  -0.019
 -0.390   0.057   0.010   0.040   0.003
 -0.070   0.010   0.002   0.007   0.001
 -0.271   0.040   0.007   0.028   0.002
 -0.019   0.003   0.001   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1477: real time      0.1477
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1141: real time      0.1141
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1243: real time      0.1260
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65645    -1.66787    13.11590     0.28696     4.08303     1.10600
  Hartree     7.74291     7.89025    10.09359     0.04192     0.59635     0.16154
  E(xc)      -5.72341    -5.71007    -5.51052     0.00390     0.05550     0.01503
  Local     -14.41649   -15.22687   -27.34528    -0.23370    -3.32529    -0.90075
  n-local    -4.83119    -4.87043    -5.45663    -0.01144    -0.16306    -0.04417
  augment     0.24425     0.24209     0.20949    -0.00064    -0.00905    -0.00245
  Kinetic    19.59606    19.17298    12.84622    -0.12365    -1.75964    -0.47664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03457    -0.16018    -2.03748    -0.03665    -0.52216    -0.14145
  in kB      -0.05539    -0.25664    -3.26440    -0.05873    -0.83660    -0.22662
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.050      -0.184      -3.259      -0.039      -0.856      -0.232

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.126E+01 -.464E+01 -.179E+02   0.135E+01 0.498E+01 0.192E+02   -.264E+00 -.973E+00 -.375E+01   -.197E-06 -.622E-06 0.238E-05
   0.126E+01 0.464E+01 0.179E+02   -.135E+01 -.498E+01 -.192E+02   0.264E+00 0.973E+00 0.375E+01   0.645E-06 0.257E-05 0.153E-04
 -----------------------------------------------------------------------------------------------
   -.558E-06 -.232E-05 -.195E-04   0.000E+00 0.000E+00 0.000E+00   0.967E-07 0.178E-06 -.144E-05   0.448E-06 0.195E-05 0.177E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02884      5.10648      5.41043        -0.172458     -0.636355     -2.453801
      4.97116      4.89352      4.58957         0.172458      0.636354      2.453797
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165707 eV

  energy  without entropy=       -6.63165707  energy(sigma->0) =       -6.63165707
 d Force = 0.3076099E-05[-0.372E-03, 0.378E-03]  d Energy = 0.5216452E-05-0.214E-05
 d Force = 0.9349186E-05[ 0.295E-02,-0.293E-02]  d Ewald  = 0.9350574E-05-0.139E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631657  see above
  kinetic energy EKIN   =         0.025940
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.02 K)
  nose potential ES     =        -0.001711
  nose kinetic   EPS    =         0.000055
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607373 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0788: real time      0.0789
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      3.0830: real time      3.0895


--------------------------------------- Ionic step      185  -------------------------------------------




--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0779
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1273: real time      0.1274
    MIXING:  cpu time      0.1214: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4435: real time      0.4440

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2733380E-05  (-0.5154081E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.25636E-04    rms(broyden)= 0.25570E-04
  rms(prec ) = 0.47348E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157010
  -Hartree energ DENC   =       -25.72710187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766624
  PAW double counting   =        17.68911736      -17.72902708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71757093
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165976 eV

  energy without entropy =       -6.63165976  energy(sigma->0) =       -6.63165976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1663: real time      0.1664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1996380E-06  (-0.8443109E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157010
  -Hartree energ DENC   =       -25.72703032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765876
  PAW double counting   =        17.68908995      -17.72899944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71763544
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165996 eV

  energy without entropy =       -6.63165996  energy(sigma->0) =       -6.63165996


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3959     alpha+bet : -0.0552

 val. band max:       -9.8588177177   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1711391531   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6876785647
 Fermi energy:        -9.7835177848

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1711      0.00000
      3       0.0140      0.00000
      4       0.9099      0.00000
      5       0.9131      0.00000
      6       1.3320      0.00000
      7       1.3646      0.00000
      8       1.4077      0.00000
      9       1.8031      0.00000
     10       2.2720      0.00000
     11       2.2730      0.00000
     12       2.6826      0.00000
     13       2.6898      0.00000
     14       2.7293      0.00000
     15       2.8223      0.00000
     16       2.8679      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.002   0.006   0.000
 -4.032  -6.861   0.003   0.012   0.001
  0.002   0.003  -0.342   0.003   0.000
  0.006   0.012   0.003  -0.330   0.001
  0.000   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.075  -0.270  -0.020
 -0.390   0.057   0.011   0.040   0.003
 -0.075   0.011   0.002   0.008   0.001
 -0.270   0.040   0.008   0.027   0.002
 -0.020   0.003   0.001   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1496: real time      0.1496
    FORLOC:  cpu time      0.0112: real time      0.0112
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1137: real time      0.1137
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1226: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.64516    -1.51586    12.95259     0.32811     4.34169     1.17701
  Hartree     7.74457     7.91288    10.06921     0.04793     0.63412     0.17191
  E(xc)      -5.72327    -5.70803    -5.51273     0.00446     0.05901     0.01600
  Local     -14.42572   -15.35145   -27.21135    -0.26722    -3.53593    -0.95857
  n-local    -4.83162    -4.87645    -5.45014    -0.01308    -0.17339    -0.04701
  augment     0.24423     0.24179     0.20985    -0.00073    -0.00963    -0.00261
  Kinetic    19.59115    19.10785    12.91607    -0.14138    -1.87110    -0.50724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03608    -0.17954    -2.01676    -0.04191    -0.55522    -0.15052
  in kB      -0.05780    -0.28765    -3.23121    -0.06715    -0.88957    -0.24117
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.052      -0.216      -3.225      -0.048      -0.910      -0.247

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.135E+01 -.496E+01 -.178E+02   0.144E+01 0.532E+01 0.191E+02   -.282E+00 -.104E+01 -.373E+01   0.179E-05 0.602E-05 0.311E-04
   0.135E+01 0.496E+01 0.178E+02   -.144E+01 -.532E+01 -.191E+02   0.282E+00 0.104E+01 0.373E+01   0.396E-05 0.125E-04 0.877E-04
 -----------------------------------------------------------------------------------------------
   -.862E-05 -.309E-04 -.153E-03   0.000E+00 0.000E+00 0.000E+00   -.295E-06 -.911E-06 -.122E-04   0.574E-05 0.185E-04 0.119E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03085      5.11381      5.40831        -0.184465     -0.680179     -2.441145
      4.96915      4.88619      4.59169         0.184462      0.680166      2.441098
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000013     -0.000047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165996 eV

  energy  without entropy=       -6.63165996  energy(sigma->0) =       -6.63165996
 d Force = 0.3815934E-05[-0.369E-03, 0.376E-03]  d Energy = 0.2885668E-05 0.930E-06
 d Force = 0.9731978E-05[ 0.292E-02,-0.291E-02]  d Ewald  = 0.9733408E-05-0.143E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1587: real time      0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631660  see above
  kinetic energy EKIN   =         0.025727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.54 K)
  nose potential ES     =        -0.001494
  nose kinetic   EPS    =         0.000055
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0781: real time      0.0782
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3779: real time      1.3800


--------------------------------------- Ionic step      186  -------------------------------------------




--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1278: real time      0.1279
    MIXING:  cpu time      0.1177: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4395: real time      0.4415

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1587482E-05  (-0.5147380E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.26819E-04    rms(broyden)= 0.26738E-04
  rms(prec ) = 0.72069E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156004
  -Hartree energ DENC   =       -25.72719843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766194
  PAW double counting   =        17.68900943      -17.72891812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71746265
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166135 eV

  energy without entropy =       -6.63166135  energy(sigma->0) =       -6.63166135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1642: real time      0.1642

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5287727E-06  (-0.5896560E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156004
  -Hartree energ DENC   =       -25.72717647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766374
  PAW double counting   =        17.68907476      -17.72898373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71748665
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166187 eV

  energy without entropy =       -6.63166187  energy(sigma->0) =       -6.63166187


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1651
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4010     alpha+bet : -0.0552

 val. band max:       -9.8587433225   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762616500   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6824816726
 Fermi energy:        -9.7834896274

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1763      0.00000
      3       0.0140      0.00000
      4       0.9065      0.00000
      5       0.9096      0.00000
      6       1.3261      0.00000
      7       1.3550      0.00000
      8       1.4051      0.00000
      9       1.7984      0.00000
     10       2.2688      0.00000
     11       2.2700      0.00000
     12       2.6807      0.00000
     13       2.6880      0.00000
     14       2.7241      0.00000
     15       2.8144      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   0.002   0.006   0.000
 -4.032  -6.861   0.004   0.012   0.001
  0.002   0.004  -0.341   0.004   0.000
  0.006   0.012   0.004  -0.331   0.001
  0.000   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.080  -0.268  -0.022
 -0.390   0.057   0.012   0.039   0.003
 -0.080   0.012   0.002   0.008   0.001
 -0.268   0.039   0.008   0.027   0.002
 -0.022   0.003   0.001   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1416: real time      0.1417
    FORLOC:  cpu time      0.0100: real time      0.0103
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1166: real time      0.1166
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63322    -1.35531    12.78009     0.37159     4.59333     1.24609
  Hartree     7.74634     7.93680    10.04348     0.05428     0.67088     0.18200
  E(xc)      -5.72312    -5.70587    -5.51507     0.00505     0.06244     0.01694
  Local     -14.43549   -15.48305   -27.06992    -0.30263    -3.74088    -1.01484
  n-local    -4.83209    -4.88281    -5.44330    -0.01482    -0.18344    -0.04977
  augment     0.24421     0.24147     0.21023    -0.00082    -0.01019    -0.00276
  Kinetic    19.58601    19.03910    12.98988    -0.16012    -1.97955    -0.53701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03761    -0.19993    -1.99486    -0.04746    -0.58741    -0.15936
  in kB      -0.06026    -0.32032    -3.19612    -0.07605    -0.94113    -0.25532
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.055      -0.250      -3.189      -0.057      -0.963      -0.261

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.143E+01 -.528E+01 -.177E+02   0.154E+01 0.566E+01 0.190E+02   -.300E+00 -.111E+01 -.371E+01   -.450E-05 -.167E-04 -.908E-04
   0.143E+01 0.528E+01 0.177E+02   -.154E+01 -.566E+01 -.190E+02   0.300E+00 0.111E+01 0.371E+01   -.333E-05 -.158E-04 -.285E-04
 -----------------------------------------------------------------------------------------------
   0.121E-04 0.477E-04 0.162E-03   0.000E+00 0.000E+00 0.000E+00   0.865E-06 0.417E-05 0.133E-04   -.783E-05 -.325E-04 -.119E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03285      5.12108      5.40606        -0.196357     -0.723646     -2.427651
      4.96715      4.87892      4.59394         0.196362      0.723665      2.427706
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000019      0.000056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166187 eV

  energy  without entropy=       -6.63166187  energy(sigma->0) =       -6.63166187
 d Force = 0.3669953E-05[-0.366E-03, 0.374E-03]  d Energy = 0.1916617E-05 0.175E-05
 d Force = 0.1005942E-04[ 0.290E-02,-0.288E-02]  d Ewald  = 0.1006088E-04-0.146E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1542: real time      0.1542


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631662  see above
  kinetic energy EKIN   =         0.025517
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.11 K)
  nose potential ES     =        -0.001279
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0728: real time      0.0730
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3407: real time      1.3444


--------------------------------------- Ionic step      187  -------------------------------------------




--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1222: real time      0.1223
    MIXING:  cpu time      0.1163: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time      0.4228: real time      0.4232

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4745898E-05  (-0.4310269E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.71551E-04    rms(broyden)= 0.71524E-04
  rms(prec ) = 0.96127E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154970
  -Hartree energ DENC   =       -25.72701732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766441
  PAW double counting   =        17.68898989      -17.72889992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71763927
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166609 eV

  energy without entropy =       -6.63166609  energy(sigma->0) =       -6.63166609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1638039E-06  (-0.2174747E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154970
  -Hartree energ DENC   =       -25.72696634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765874
  PAW double counting   =        17.68896540      -17.72887515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768504
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166626 eV

  energy without entropy =       -6.63166626  energy(sigma->0) =       -6.63166626


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1651       2 -41.1654
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3965     alpha+bet : -0.0552

 val. band max:       -9.8588425179   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714064280   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6874360899
 Fermi energy:        -9.7835370696

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1714      0.00000
      3       0.0143      0.00000
      4       0.9101      0.00000
      5       0.9126      0.00000
      6       1.3321      0.00000
      7       1.3646      0.00000
      8       1.4075      0.00000
      9       1.8031      0.00000
     10       2.2687      0.00000
     11       2.2719      0.00000
     12       2.6834      0.00000
     13       2.6892      0.00000
     14       2.7266      0.00000
     15       2.8214      0.00000
     16       2.8688      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.002   0.006   0.001
 -4.032  -6.861   0.004   0.012   0.001
  0.002   0.004  -0.341   0.004   0.000
  0.006   0.012   0.004  -0.331   0.001
  0.001   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.085  -0.267  -0.023
 -0.390   0.057   0.012   0.039   0.003
 -0.085   0.012   0.003   0.008   0.001
 -0.267   0.039   0.008   0.027   0.002
 -0.023   0.003   0.001   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1412: real time      0.1412
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0195: real time      0.0194
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1165: real time      0.1182
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.62066    -1.18653    12.59874     0.41731     4.83772     1.31319
  Hartree     7.74823     7.96197    10.01649     0.06096     0.70658     0.19180
  E(xc)      -5.72294    -5.70359    -5.51751     0.00567     0.06576     0.01785
  Local     -14.44580   -15.62142   -26.92131    -0.33986    -3.93991    -1.06949
  n-local    -4.83259    -4.88951    -5.43611    -0.01664    -0.19320    -0.05245
  augment     0.24418     0.24109     0.21063    -0.00093    -0.01073    -0.00291
  Kinetic    19.58068    18.96692    13.06752    -0.17982    -2.08488    -0.56593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03915    -0.22131    -1.97181    -0.05331    -0.61866    -0.16794
  in kB      -0.06273    -0.35458    -3.15919    -0.08542    -0.99121    -0.26907
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.058      -0.286      -3.152      -0.067      -1.014      -0.275

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.152E+01 -.559E+01 -.176E+02   0.163E+01 0.600E+01 0.189E+02   -.318E+00 -.117E+01 -.369E+01   0.104E-04 0.383E-04 0.143E-03
   0.152E+01 0.559E+01 0.176E+02   -.163E+01 -.600E+01 -.189E+02   0.318E+00 0.117E+01 0.369E+01   0.145E-04 0.513E-04 0.197E-03
 -----------------------------------------------------------------------------------------------
   -.346E-04 -.124E-03 -.481E-03   0.000E+00 0.000E+00 0.000E+00   -.185E-05 -.527E-05 -.378E-04   0.249E-04 0.897E-04 0.340E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03482      5.12827      5.40368        -0.208158     -0.766781     -2.413572
      4.96518      4.87173      4.59632         0.208146      0.766741      2.413393
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000040     -0.000179


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166626 eV

  energy  without entropy=       -6.63166626  energy(sigma->0) =       -6.63166626
 d Force = 0.2705589E-05[-0.364E-03, 0.370E-03]  d Energy = 0.4380929E-05-0.168E-05
 d Force = 0.1033142E-04[ 0.288E-02,-0.286E-02]  d Ewald  = 0.1034272E-04-0.113E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1557: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631666  see above
  kinetic energy EKIN   =         0.025314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.76 K)
  nose potential ES     =        -0.001069
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3251: real time      1.3291


--------------------------------------- Ionic step      188  -------------------------------------------




--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0767
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1204: real time      0.1204
    MIXING:  cpu time      0.1168: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time      0.4216: real time      0.4218

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1289339E-05  (-0.4240021E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.79676E-04    rms(broyden)= 0.79639E-04
  rms(prec ) = 0.10429E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153915
  -Hartree energ DENC   =       -25.72658558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763354
  PAW double counting   =        17.68842537      -17.72833459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71803171
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166738 eV

  energy without entropy =       -6.63166738  energy(sigma->0) =       -6.63166738


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1786: real time      0.1786

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2335951E-06  (-0.3909925E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153915
  -Hartree energ DENC   =       -25.72661658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763620
  PAW double counting   =        17.68844001      -17.72834939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71800342
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166761 eV

  energy without entropy =       -6.63166761  energy(sigma->0) =       -6.63166761


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1656       2 -41.1653
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4178     alpha+bet : -0.0552

 val. band max:       -9.8590017082   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1874556118   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6715460964
 Fermi energy:        -9.7838608345

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1875      0.00000
      3       0.0129      0.00000
      4       0.9060      0.00000
      5       0.9081      0.00000
      6       1.3309      0.00000
      7       1.3531      0.00000
      8       1.3597      0.00000
      9       1.7804      0.00000
     10       2.2174      0.00000
     11       2.2261      0.00000
     12       2.6689      0.00000
     13       2.6739      0.00000
     14       2.7117      0.00000
     15       2.8263      0.00000
     16       2.8409      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.002   0.006   0.001
 -4.032  -6.861   0.004   0.012   0.001
  0.002   0.004  -0.341   0.004   0.000
  0.006   0.012   0.004  -0.331   0.001
  0.001   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.089  -0.265  -0.024
 -0.390   0.057   0.013   0.039   0.004
 -0.089   0.013   0.003   0.009   0.001
 -0.265   0.039   0.009   0.026   0.002
 -0.024   0.004   0.001   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1421: real time      0.1422
    FORLOC:  cpu time      0.0096: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1174: real time      0.1175
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.60751    -1.00983    12.40888     0.46519     5.07462     1.37825
  Hartree     7.75023     7.98834     9.98825     0.06795     0.74118     0.20130
  E(xc)      -5.72273    -5.70117    -5.52004     0.00632     0.06898     0.01873
  Local     -14.45662   -15.76629   -26.76576    -0.37886    -4.13286    -1.12248
  n-local    -4.83313    -4.89653    -5.42860    -0.01855    -0.20266    -0.05505
  augment     0.24415     0.24067     0.21104    -0.00104    -0.01125    -0.00306
  Kinetic    19.57517    18.89143    13.14882    -0.20045    -2.18697    -0.59397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04069    -0.24363    -1.94767    -0.05944    -0.64896    -0.17626
  in kB      -0.06519    -0.39034    -3.12052    -0.09523    -1.03976    -0.28240
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.060      -0.323      -3.112      -0.077      -1.063      -0.289

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.160E+01 -.590E+01 -.175E+02   0.172E+01 0.633E+01 0.188E+02   -.336E+00 -.124E+01 -.367E+01   -.145E-04 -.522E-04 -.179E-03
   0.160E+01 0.591E+01 0.175E+02   -.172E+01 -.633E+01 -.188E+02   0.336E+00 0.124E+01 0.367E+01   -.168E-04 -.601E-04 -.213E-03
 -----------------------------------------------------------------------------------------------
   0.409E-04 0.144E-03 0.543E-03   0.000E+00 0.000E+00 0.000E+00   0.972E-06 0.161E-05 0.453E-04   -.312E-04 -.112E-03 -.392E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03677      5.13539      5.40117        -0.219821     -0.809413     -2.398459
      4.96323      4.86461      4.59883         0.219832      0.809446      2.398655
 -----------------------------------------------------------------------------------
    total drift:                                0.000011      0.000033      0.000196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166761 eV

  energy  without entropy=       -6.63166761  energy(sigma->0) =       -6.63166761
 d Force = 0.1616458E-05[-0.362E-03, 0.366E-03]  d Energy = 0.1359130E-05 0.257E-06
 d Force = 0.1054847E-04[ 0.286E-02,-0.283E-02]  d Ewald  = 0.1054996E-04-0.149E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1559: real time      0.1559


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631668  see above
  kinetic energy EKIN   =         0.025120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.50 K)
  nose potential ES     =        -0.000868
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3395: real time      1.3414


--------------------------------------- Ionic step      189  -------------------------------------------




--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0771
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1229
    MIXING:  cpu time      0.1169: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time      0.4228: real time      0.4249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5584421E-05  (-0.5285713E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.63675E-04    rms(broyden)= 0.63613E-04
  rms(prec ) = 0.98360E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152842
  -Hartree energ DENC   =       -25.72635840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763490
  PAW double counting   =        17.68782706      -17.72773710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71824311
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166180 eV

  energy without entropy =       -6.63166180  energy(sigma->0) =       -6.63166180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1220: real time      0.1220
    MIXING:  cpu time      0.1179: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time      0.4184: real time      0.4185

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1285130E-05  (-0.5887234E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.36311E-04    rms(broyden)= 0.36307E-04
  rms(prec ) = 0.66175E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1474
  2.1474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152842
  -Hartree energ DENC   =       -25.72639482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763418
  PAW double counting   =        17.68778634      -17.72769622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71820742
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166308 eV

  energy without entropy =       -6.63166308  energy(sigma->0) =       -6.63166308


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0639: real time      0.0640
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1206: real time      0.1206
    MIXING:  cpu time      0.1194: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4025: real time      0.4029

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2402397E-05  (-0.3410953E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.13607E-04    rms(broyden)= 0.13605E-04
  rms(prec ) = 0.39350E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4159
  1.4159  1.4159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152842
  -Hartree energ DENC   =       -25.72650541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763862
  PAW double counting   =        17.68772342      -17.72763327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71810370
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166548 eV

  energy without entropy =       -6.63166548  energy(sigma->0) =       -6.63166548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0645: real time      0.0648
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1705: real time      0.1708

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7686459E-06  (-0.4155929E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152842
  -Hartree energ DENC   =       -25.72654190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763996
  PAW double counting   =        17.68770273      -17.72761258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71806931
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166625 eV

  energy without entropy =       -6.63166625  energy(sigma->0) =       -6.63166625


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1655
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4228     alpha+bet : -0.0552

 val. band max:       -9.8590346537   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1916955302   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6673391235
 Fermi energy:        -9.7839294844

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1917      0.00000
      3       0.0124      0.00000
      4       0.9064      0.00000
      5       0.9105      0.00000
      6       1.3225      0.00000
      7       1.3437      0.00000
      8       1.3592      0.00000
      9       1.7736      0.00000
     10       2.2036      0.00000
     11       2.2116      0.00000
     12       2.6650      0.00000
     13       2.6725      0.00000
     14       2.7139      0.00000
     15       2.8224      0.00000
     16       2.8348      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.002   0.006   0.001
 -4.032  -6.861   0.004   0.012   0.001
  0.002   0.004  -0.341   0.004   0.000
  0.006   0.012   0.004  -0.331   0.001
  0.001   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.094  -0.263  -0.026
 -0.390   0.057   0.014   0.039   0.004
 -0.094   0.014   0.003   0.009   0.001
 -0.263   0.039   0.009   0.026   0.003
 -0.026   0.004   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1391: real time      0.1391
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1096: real time      0.1102
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1213: real time      0.1214
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.59378    -0.82553    12.21083     0.51515     5.30383     1.44121
  Hartree     7.75229     8.01582     9.95875     0.07525     0.77466     0.21050
  E(xc)      -5.72255    -5.69869    -5.52272     0.00700     0.07210     0.01959
  Local     -14.46788   -15.91737   -26.60344    -0.41955    -4.31954    -1.17375
  n-local    -4.83367    -4.90384    -5.42075    -0.02055    -0.21181    -0.05756
  augment     0.24412     0.24024     0.21147    -0.00115    -0.01176    -0.00320
  Kinetic    19.56932    18.81258    13.23358    -0.22198    -2.28576    -0.62110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04241    -0.26704    -1.92252    -0.06583    -0.67829    -0.18432
  in kB      -0.06795    -0.42785    -3.08022    -0.10547    -1.08674    -0.29531
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.063      -0.362      -3.071      -0.087      -1.111      -0.302

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.169E+01 -.621E+01 -.174E+02   0.181E+01 0.666E+01 0.186E+02   -.354E+00 -.130E+01 -.364E+01   0.151E-05 0.561E-05 0.283E-04
   0.169E+01 0.621E+01 0.174E+02   -.181E+01 -.666E+01 -.186E+02   0.354E+00 0.130E+01 0.364E+01   -.101E-07 0.223E-05 -.655E-05
 -----------------------------------------------------------------------------------------------
   -.145E-05 -.874E-05 -.177E-04   0.000E+00 0.000E+00 0.000E+00   -.134E-06 -.150E-05 -.249E-05   0.150E-05 0.784E-05 0.217E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03871      5.14244      5.39854        -0.231365     -0.851572     -2.382854
      4.96129      4.85756      4.60146         0.231365      0.851569      2.382855
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000002      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166625 eV

  energy  without entropy=       -6.63166625  energy(sigma->0) =       -6.63166625
 d Force = 0.1359986E-05[-0.359E-03, 0.362E-03]  d Energy =-0.1361843E-05 0.272E-05
 d Force = 0.1071151E-04[ 0.283E-02,-0.281E-02]  d Ewald  = 0.1072284E-04-0.113E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1528: real time      0.1529


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631666  see above
  kinetic energy EKIN   =         0.024939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.40 K)
  nose potential ES     =        -0.000680
  nose kinetic   EPS    =         0.000039
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0091
     LOOP+:  cpu time      2.1519: real time      2.1570


--------------------------------------- Ionic step      190  -------------------------------------------




--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0637: real time      0.0654
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1218: real time      0.1218
    MIXING:  cpu time      0.1170: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time      0.4209: real time      0.4227

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5608071E-05  (-0.8893560E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.31377E-04    rms(broyden)= 0.31311E-04
  rms(prec ) = 0.60710E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151760
  -Hartree energ DENC   =       -25.72718364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767026
  PAW double counting   =        17.68621482      -17.72612422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71745234
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167109 eV

  energy without entropy =       -6.63167109  energy(sigma->0) =       -6.63167109


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0432: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1635: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2137524E-06  (-0.2450086E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151760
  -Hartree energ DENC   =       -25.72714731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766903
  PAW double counting   =        17.68628633      -17.72619584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71748755
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167131 eV

  energy without entropy =       -6.63167131  energy(sigma->0) =       -6.63167131


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1651
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3962     alpha+bet : -0.0552

 val. band max:       -9.8587437755   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717941821   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6869495933
 Fermi energy:        -9.7834628117

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1718      0.00000
      3       0.0130      0.00000
      4       0.9094      0.00000
      5       0.9148      0.00000
      6       1.3336      0.00000
      7       1.3615      0.00000
      8       1.4065      0.00000
      9       1.8040      0.00000
     10       2.2707      0.00000
     11       2.2733      0.00000
     12       2.6790      0.00000
     13       2.6903      0.00000
     14       2.7314      0.00000
     15       2.8246      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   0.002   0.006   0.001
 -4.032  -6.861   0.004   0.012   0.001
  0.002   0.004  -0.341   0.004   0.000
  0.006   0.012   0.004  -0.331   0.001
  0.001   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.099  -0.261  -0.027
 -0.390   0.057   0.014   0.038   0.004
 -0.099   0.014   0.004   0.010   0.001
 -0.261   0.038   0.010   0.026   0.003
 -0.027   0.004   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1396: real time      0.1396
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1100: real time      0.1103
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1203: real time      0.1203
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.57950    -0.63389    12.00490     0.56711     5.52520     1.50202
  Hartree     7.75435     8.04432     9.92795     0.08284     0.80699     0.21938
  E(xc)      -5.72240    -5.69614    -5.52554     0.00771     0.07511     0.02042
  Local     -14.47953   -16.07440   -26.43448    -0.46186    -4.49981    -1.22328
  n-local    -4.83421    -4.91140    -5.41255    -0.02262    -0.22065    -0.05999
  augment     0.24409     0.23979     0.21193    -0.00126    -0.01226    -0.00334
  Kinetic    19.56301    18.73036    13.32161    -0.24437    -2.38116    -0.64731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04443    -0.29161    -1.89643    -0.07247    -0.70657    -0.19209
  in kB      -0.07118    -0.46720    -3.03842    -0.11610    -1.13206    -0.30776
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.066      -0.403      -3.028      -0.098      -1.158      -0.315

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.177E+01 -.652E+01 -.173E+02   0.190E+01 0.699E+01 0.185E+02   -.371E+00 -.137E+01 -.362E+01   -.833E-05 -.295E-04 -.114E-03
   0.177E+01 0.652E+01 0.173E+02   -.190E+01 -.699E+01 -.185E+02   0.371E+00 0.137E+01 0.362E+01   -.247E-05 -.105E-04 -.432E-04
 -----------------------------------------------------------------------------------------------
   0.176E-04 0.648E-04 0.213E-03   0.000E+00 0.000E+00 0.000E+00   0.727E-06 0.302E-05 0.198E-04   -.108E-04 -.400E-04 -.157E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04062      5.14942      5.39579        -0.242785     -0.893200     -2.366291
      4.95938      4.85058      4.60421         0.242793      0.893228      2.366367
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000028      0.000076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167131 eV

  energy  without entropy=       -6.63167131  energy(sigma->0) =       -6.63167131
 d Force = 0.1999000E-05[-0.356E-03, 0.360E-03]  d Energy = 0.5053177E-05-0.305E-05
 d Force = 0.1082190E-04[ 0.281E-02,-0.279E-02]  d Ewald  = 0.1082339E-04-0.149E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1539


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631671  see above
  kinetic energy EKIN   =         0.024774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.48 K)
  nose potential ES     =        -0.000506
  nose kinetic   EPS    =         0.000032
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0757: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3238: real time      1.3278


--------------------------------------- Ionic step      191  -------------------------------------------




--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0761
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1210: real time      0.1210
    MIXING:  cpu time      0.1174: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time      0.4215: real time      0.4217

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9187404E-06  (-0.8068263E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.35350E-04    rms(broyden)= 0.35297E-04
  rms(prec ) = 0.88492E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150672
  -Hartree energ DENC   =       -25.72731679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766647
  PAW double counting   =        17.68499054      -17.72489916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71730622
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167201 eV

  energy without entropy =       -6.63167201  energy(sigma->0) =       -6.63167201


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0559
    SETDIJ:  cpu time      0.0641: real time      0.0642
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1699: real time      0.1702

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5542829E-06  (-0.1186521E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150672
  -Hartree energ DENC   =       -25.72726159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766516
  PAW double counting   =        17.68500654      -17.72491540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71736043
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167257 eV

  energy without entropy =       -6.63167257  energy(sigma->0) =       -6.63167257


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1650       2 -41.1652
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.4006     alpha+bet : -0.0552

 val. band max:       -9.8586802142   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1763709068   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6823093074
 Fermi energy:        -9.7834441390

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1764      0.00000
      3       0.0127      0.00000
      4       0.9061      0.00000
      5       0.9116      0.00000
      6       1.3296      0.00000
      7       1.3521      0.00000
      8       1.4041      0.00000
      9       1.8006      0.00000
     10       2.2676      0.00000
     11       2.2708      0.00000
     12       2.6769      0.00000
     13       2.6888      0.00000
     14       2.7268      0.00000
     15       2.8187      0.00000
     16       2.8573      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.002   0.006   0.001
 -4.032  -6.861   0.005   0.012   0.001
  0.002   0.005  -0.341   0.004   0.000
  0.006   0.012   0.004  -0.331   0.001
  0.001   0.001   0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.103  -0.259  -0.028
 -0.390   0.057   0.015   0.038   0.004
 -0.103   0.015   0.004   0.010   0.001
 -0.259   0.038   0.010   0.025   0.003
 -0.028   0.004   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1391: real time      0.1391
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1103: real time      0.1120
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1191: real time      0.1191
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.56468    -0.43518    11.79136     0.62099     5.73857     1.56066
  Hartree     7.75655     8.07392     9.89611     0.09071     0.83815     0.22794
  E(xc)      -5.72219    -5.69346    -5.52842     0.00844     0.07800     0.02121
  Local     -14.49166   -16.23726   -26.25942    -0.50575    -4.67357    -1.27103
  n-local    -4.83479    -4.91927    -5.40407    -0.02477    -0.22917    -0.06233
  augment     0.24407     0.23935     0.21241    -0.00138    -0.01274    -0.00347
  Kinetic    19.55664    18.64530    13.41297    -0.26759    -2.47310    -0.67257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04632    -0.31686    -1.86931    -0.07935    -0.73385    -0.19958
  in kB      -0.07422    -0.50767    -2.99497    -0.12713    -1.17575    -0.31977
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.069      -0.444      -2.984      -0.110      -1.202      -0.327

 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
 -----------------------------------------------------------------------------------------------
   -.185E+01 -.682E+01 -.171E+02   0.199E+01 0.731E+01 0.184E+02   -.389E+00 -.143E+01 -.359E+01   0.574E-05 0.217E-04 0.593E-04
   0.185E+01 0.682E+01 0.171E+02   -.199E+01 -.731E+01 -.184E+02   0.389E+00 0.143E+01 0.359E+01   0.734E-05 0.232E-04 0.121E-03
 -----------------------------------------------------------------------------------------------
   -.189E-04 -.678E-04 -.234E-03   0.000E+00 0.000E+00 0.000E+00   -.584E-06 -.129E-05 -.228E-04   0.131E-04 0.450E-04 0.180E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04251      5.15633      5.39291        -0.254115     -0.934445     -2.349167
      4.95749      4.84367      4.60709         0.254109      0.934421      2.349091
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000024     -0.000076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167257 eV

  energy  without entropy=       -6.63167257  energy(sigma->0) =       -6.63167257
 d Force = 0.2954035E-05[-0.353E-03, 0.359E-03]  d Energy = 0.1259271E-05 0.169E-05
 d Force = 0.1088104E-04[ 0.280E-02,-0.278E-02]  d Ewald  = 0.1088253E-04-0.148E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1526: real time      0.1526


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631673  see above
  kinetic energy EKIN   =         0.024627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.79 K)
  nose potential ES     =        -0.000350
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0759: real time      0.0760
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      1.3294: real time      1.3330


--------------------------------------- Ionic step      192  -------------------------------------------




--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1218: real time      0.1218
    MIXING:  cpu time      0.1171: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4214: real time      0.4218

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5856194E-05  (-0.6890836E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.87266E-04    rms(broyden)= 0.87244E-04
  rms(prec ) = 0.11637E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149583
  -Hartree energ DENC   =       -25.72707225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767280
  PAW double counting   =        17.68412891      -17.72403915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71755044
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167787 eV

  energy without entropy =       -6.63167787  energy(sigma->0) =       -6.63167787


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0649: real time      0.0651
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1788: real time      0.1790

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1718959E-06  (-0.4776304E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149583
  -Hartree energ DENC   =       -25.72699294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766298
  PAW double counting   =        17.68407687      -17.72398669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71762051
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167804 eV

  energy without entropy =       -6.63167804  energy(sigma->0) =       -6.63167804


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1650
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3960     alpha+bet : -0.0552

 val. band max:       -9.8588102556   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1711428483   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6876674073
 Fermi energy:        -9.7835167978

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1711      0.00000
      3       0.0136      0.00000
      4       0.9102      0.00000
      5       0.9142      0.00000
      6       1.3362      0.00000
      7       1.3623      0.00000
      8       1.4068      0.00000
      9       1.8059      0.00000
     10       2.2663      0.00000
     11       2.2724      0.00000
     12       2.6813      0.00000
     13       2.6906      0.00000
     14       2.7278      0.00000
     15       2.8256      0.00000
     16       2.8668      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.002   0.006   0.001
 -4.032  -6.861   0.005   0.012   0.001
  0.002   0.005  -0.341   0.005   0.001
  0.006   0.012   0.005  -0.331   0.001
  0.001   0.001   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.108  -0.257  -0.029
 -0.390   0.057   0.016   0.038   0.004
 -0.108   0.016   0.004   0.010   0.001
 -0.257   0.038   0.010   0.025   0.003
 -0.029   0.004   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1398: real time      0.1398
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1109: real time      0.1112
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1180: real time      0.1180
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.54934    -0.22966    11.57050     0.67674     5.94382     1.61707
  Hartree     7.75886     8.10457     9.86323     0.09885     0.86813     0.23618
  E(xc)      -5.72198    -5.69067    -5.53140     0.00920     0.08080     0.02198
  Local     -14.50425   -16.40575   -26.07843    -0.55116    -4.84073    -1.31698
  n-local    -4.83541    -4.92743    -5.39532    -0.02700    -0.23736    -0.06458
  augment     0.24404     0.23891     0.21292    -0.00149    -0.01320    -0.00360
  Kinetic    19.55014    18.55741    13.50753    -0.29162    -2.56155    -0.69688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04820    -0.34287    -1.84122    -0.08647    -0.76009    -0.20680
  in kB      -0.07723    -0.54934    -2.94997    -0.13855    -1.21780    -0.33132
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.073      -0.487      -2.938      -0.122      -1.245      -0.339

 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
 -----------------------------------------------------------------------------------------------
   -.194E+01 -.712E+01 -.170E+02   0.208E+01 0.763E+01 0.182E+02   -.406E+00 -.149E+01 -.356E+01   -.208E-04 -.774E-04 -.241E-03
   0.194E+01 0.712E+01 0.170E+02   -.208E+01 -.763E+01 -.182E+02   0.406E+00 0.149E+01 0.356E+01   -.160E-04 -.623E-04 -.180E-03
 -----------------------------------------------------------------------------------------------
   0.541E-04 0.210E-03 0.561E-03   0.000E+00 0.000E+00 0.000E+00   0.184E-05 0.970E-05 0.463E-04   -.368E-04 -.140E-03 -.421E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04439      5.16317      5.38991        -0.265331     -0.975230     -2.331102
      4.95561      4.83683      4.61009         0.265350      0.975311      2.331288
 -----------------------------------------------------------------------------------
    total drift:                                0.000019      0.000080      0.000186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167804 eV

  energy  without entropy=       -6.63167804  energy(sigma->0) =       -6.63167804
 d Force = 0.3660146E-05[-0.350E-03, 0.358E-03]  d Energy = 0.5473807E-05-0.181E-05
 d Force = 0.1089023E-04[ 0.278E-02,-0.276E-02]  d Ewald  = 0.1089169E-04-0.146E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631678  see above
  kinetic energy EKIN   =         0.024502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.33 K)
  nose potential ES     =        -0.000214
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3393: real time      1.3416


--------------------------------------- Ionic step      193  -------------------------------------------




--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0645: real time      0.0646
     EDDAV:  cpu time      0.0427: real time      0.0444
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1257: real time      0.1257
    MIXING:  cpu time      0.1154: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1470691E-05  (-0.6325941E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.96461E-04    rms(broyden)= 0.96428E-04
  rms(prec ) = 0.12773E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148497
  -Hartree energ DENC   =       -25.72642256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762499
  PAW double counting   =        17.68293860      -17.72284782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71814395
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167934 eV

  energy without entropy =       -6.63167934  energy(sigma->0) =       -6.63167934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0567
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1800: real time      0.1804

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5346413E-06  (-0.5794540E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148497
  -Hartree energ DENC   =       -25.72648561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763071
  PAW double counting   =        17.68298120      -17.72289068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71808691
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167987 eV

  energy without entropy =       -6.63167987  energy(sigma->0) =       -6.63167987


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1658
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4240     alpha+bet : -0.0552

 val. band max:       -9.8590434553   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1923239453   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6667195099
 Fermi energy:        -9.7839450460

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1923      0.00000
      3       0.0128      0.00000
      4       0.9052      0.00000
      5       0.9075      0.00000
      6       1.3239      0.00000
      7       1.3444      0.00000
      8       1.3555      0.00000
      9       1.7736      0.00000
     10       2.2030      0.00000
     11       2.2145      0.00000
     12       2.6651      0.00000
     13       2.6720      0.00000
     14       2.7082      0.00000
     15       2.8210      0.00000
     16       2.8336      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.002   0.006   0.001
 -4.032  -6.861   0.005   0.011   0.001
  0.002   0.005  -0.340   0.005   0.001
  0.006   0.011   0.005  -0.332   0.001
  0.001   0.001   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.112  -0.255  -0.031
 -0.390   0.057   0.016   0.038   0.004
 -0.112   0.016   0.005   0.011   0.001
 -0.255   0.038   0.011   0.025   0.003
 -0.031   0.004   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1405: real time      0.1405
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1109: real time      0.1109
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1162: real time      0.1162
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.53351    -0.01756    11.34256     0.73429     6.14082     1.67123
  Hartree     7.76128     8.13625     9.82935     0.10726     0.89691     0.24410
  E(xc)      -5.72173    -5.68777    -5.53443     0.00998     0.08347     0.02272
  Local     -14.51728   -16.57967   -25.89171    -0.59803    -5.00119    -1.36109
  n-local    -4.83606    -4.93587    -5.38632    -0.02930    -0.24523    -0.06675
  augment     0.24401     0.23847     0.21344    -0.00162    -0.01363    -0.00371
  Kinetic    19.54355    18.46683    13.60518    -0.31641    -2.64646    -0.72022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05000    -0.36958    -1.81219    -0.09384    -0.78532    -0.21373
  in kB      -0.08011    -0.59214    -2.90345    -0.15035    -1.25822    -0.34243
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.076      -0.531      -2.891      -0.134      -1.286      -0.350

 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
 -----------------------------------------------------------------------------------------------
   -.202E+01 -.741E+01 -.169E+02   0.216E+01 0.795E+01 0.181E+02   -.423E+00 -.155E+01 -.354E+01   0.275E-04 0.103E-03 0.256E-03
   0.202E+01 0.741E+01 0.169E+02   -.216E+01 -.795E+01 -.181E+02   0.423E+00 0.155E+01 0.354E+01   0.223E-04 0.844E-04 0.196E-03
 -----------------------------------------------------------------------------------------------
   -.673E-04 -.245E-03 -.634E-03   0.000E+00 0.000E+00 0.000E+00   -.299E-05 -.978E-05 -.517E-04   0.499E-04 0.187E-03 0.452E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04625      5.16993      5.38679        -0.276492     -1.015803     -2.312712
      4.95375      4.83007      4.61321         0.276472      1.015736      2.312479
 -----------------------------------------------------------------------------------
    total drift:                               -0.000020     -0.000068     -0.000233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167987 eV

  energy  without entropy=       -6.63167987  energy(sigma->0) =       -6.63167987
 d Force = 0.3621334E-05[-0.349E-03, 0.356E-03]  d Energy = 0.1833437E-05 0.179E-05
 d Force = 0.1085062E-04[ 0.277E-02,-0.275E-02]  d Ewald  = 0.1085206E-04-0.144E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1556


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631680  see above
  kinetic energy EKIN   =         0.024398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.13 K)
  nose potential ES     =        -0.000101
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3399: real time      1.3437


--------------------------------------- Ionic step      194  -------------------------------------------




--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766
    SETDIJ:  cpu time      0.0639: real time      0.0640
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1275: real time      0.1276
    MIXING:  cpu time      0.1160: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time      0.4266: real time      0.4269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6613904E-05  (-0.7557124E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.84303E-04    rms(broyden)= 0.84246E-04
  rms(prec ) = 0.13264E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147421
  -Hartree energ DENC   =       -25.72618582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763668
  PAW double counting   =        17.68221208      -17.72212277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71837352
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167272 eV

  energy without entropy =       -6.63167272  energy(sigma->0) =       -6.63167272


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1246: real time      0.1246
    MIXING:  cpu time      0.1154: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4193: real time      0.4212

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2048891E-05  (-0.9944728E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.46005E-04    rms(broyden)= 0.46001E-04
  rms(prec ) = 0.88225E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0437
  2.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147421
  -Hartree energ DENC   =       -25.72623418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763485
  PAW double counting   =        17.68214622      -17.72205658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71832572
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167477 eV

  energy without entropy =       -6.63167477  energy(sigma->0) =       -6.63167477


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0655: real time      0.0657
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1204: real time      0.1204
    MIXING:  cpu time      0.1142: real time      0.1143
    --------------------------------------------
      LOOP:  cpu time      0.3986: real time      0.3990

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3683054E-05  (-0.5308703E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.16351E-04    rms(broyden)= 0.16349E-04
  rms(prec ) = 0.53963E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4325
  1.4325  1.4325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147421
  -Hartree energ DENC   =       -25.72636605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763728
  PAW double counting   =        17.68202924      -17.72193936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71820020
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167846 eV

  energy without entropy =       -6.63167846  energy(sigma->0) =       -6.63167846


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0550
    SETDIJ:  cpu time      0.0607: real time      0.0607
     EDDAV:  cpu time      0.0424: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1145: real time      0.1145
    MIXING:  cpu time      0.1109: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time      0.3834: real time      0.3836

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2001168E-05  (-0.1159290E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.10840E-04    rms(broyden)= 0.10840E-04
  rms(prec ) = 0.42173E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9474
  6.0323  1.2305  1.5793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147421
  -Hartree energ DENC   =       -25.72646245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764131
  PAW double counting   =        17.68199247      -17.72190263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71810981
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168046 eV

  energy without entropy =       -6.63168046  energy(sigma->0) =       -6.63168046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0618: real time      0.0618
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1143: real time      0.1146
    MIXING:  cpu time      0.1119: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time      0.3855: real time      0.3859

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5761462E-05  (-0.1670843E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.30055E-05    rms(broyden)= 0.30052E-05
  rms(prec ) = 0.38874E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9097
  7.7550  1.4864  1.4864  0.9111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147421
  -Hartree energ DENC   =       -25.72678475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765068
  PAW double counting   =        17.68176425      -17.72167406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780298
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168622 eV

  energy without entropy =       -6.63168622  energy(sigma->0) =       -6.63168622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    SETDIJ:  cpu time      0.0615: real time      0.0615
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1675028E-07  (-0.2632916E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147421
  -Hartree energ DENC   =       -25.72677836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764941
  PAW double counting   =        17.68176451      -17.72167426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780816
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168624 eV

  energy without entropy =       -6.63168624  energy(sigma->0) =       -6.63168624


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3971     alpha+bet : -0.0552

 val. band max:       -9.8589040809   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712817589   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6876223220
 Fermi energy:        -9.7836254629

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1713      0.00000
      3       0.0123      0.00000
      4       0.9111      0.00000
      5       0.9180      0.00000
      6       1.3450      0.00000
      7       1.3685      0.00000
      8       1.3952      0.00000
      9       1.7985      0.00000
     10       2.2593      0.00000
     11       2.2628      0.00000
     12       2.6721      0.00000
     13       2.6859      0.00000
     14       2.7306      0.00000
     15       2.8435      0.00000
     16       2.8642      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.003   0.006   0.001
 -4.032  -6.861   0.005   0.011   0.001
  0.003   0.005  -0.340   0.005   0.001
  0.006   0.011   0.005  -0.332   0.001
  0.001   0.001   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.117  -0.253  -0.032
 -0.390   0.057   0.017   0.037   0.005
 -0.117   0.017   0.005   0.011   0.001
 -0.253   0.037   0.011   0.024   0.003
 -0.032   0.005   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1338: real time      0.1339
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1069: real time      0.1069
    FORHAR:  cpu time      0.0159: real time      0.0160
    MIXING:  cpu time      0.1125: real time      0.1125
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.51720     0.20089    11.10779     0.79357     6.32945     1.72310
  Hartree     7.76368     8.16877     9.79431     0.11592     0.92446     0.25167
  E(xc)      -5.72153    -5.68485    -5.53762     0.01079     0.08604     0.02342
  Local     -14.53062   -16.75870   -25.69919    -0.64631    -5.15481    -1.40333
  n-local    -4.83669    -4.94451    -5.37699    -0.03167    -0.25276    -0.06882
  augment     0.24398     0.23800     0.21397    -0.00177    -0.01404    -0.00382
  Kinetic    19.53646    18.37323    13.70559    -0.34196    -2.72776    -0.74258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05219    -0.39742    -1.78240    -0.10143    -0.80942    -0.22035
  in kB      -0.08363    -0.63674    -2.85572    -0.16251    -1.29683    -0.35303
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.079      -0.577      -2.842      -0.146      -1.326      -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
 -----------------------------------------------------------------------------------------------
   -.210E+01 -.770E+01 -.167E+02   0.225E+01 0.826E+01 0.179E+02   -.440E+00 -.161E+01 -.351E+01   0.600E-07 0.460E-06 0.497E-05
   0.210E+01 0.770E+01 0.167E+02   -.225E+01 -.826E+01 -.179E+02   0.440E+00 0.161E+01 0.351E+01   0.901E-06 0.372E-05 0.113E-04
 -----------------------------------------------------------------------------------------------
   -.150E-05 -.559E-05 -.192E-04   0.000E+00 0.000E+00 0.000E+00   0.126E-09 -.111E-06 -.190E-05   0.961E-06 0.418E-05 0.162E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04809      5.17663      5.38355        -0.287486     -1.055794     -2.293139
      4.95191      4.82337      4.61645         0.287485      1.055792      2.293135
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168624 eV

  energy  without entropy=       -6.63168624  energy(sigma->0) =       -6.63168624
 d Force = 0.3260174E-05[-0.348E-03, 0.355E-03]  d Energy = 0.6362780E-05-0.310E-05
 d Force = 0.1076334E-04[ 0.276E-02,-0.274E-02]  d Ewald  = 0.1076475E-04-0.141E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1494


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631686  see above
  kinetic energy EKIN   =         0.024317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.18 K)
  nose potential ES     =        -0.000011
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607373 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0707: real time      0.0707
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.8858: real time      2.8925


--------------------------------------- Ionic step      195  -------------------------------------------




--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0730
    SETDIJ:  cpu time      0.0608: real time      0.0608
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1158: real time      0.1158
    MIXING:  cpu time      0.1100: real time      0.1100
    --------------------------------------------
      LOOP:  cpu time      0.4022: real time      0.4023

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4957301E-06  (-0.1142365E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.48530E-04    rms(broyden)= 0.48480E-04
  rms(prec ) = 0.97850E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146358
  -Hartree energ DENC   =       -25.72738553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767558
  PAW double counting   =        17.68033891      -17.72024774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71721795
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168671 eV

  energy without entropy =       -6.63168671  energy(sigma->0) =       -6.63168671


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0609: real time      0.0609
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1732: real time      0.1733

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4189841E-06  (-0.9399489E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146358
  -Hartree energ DENC   =       -25.72732953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767426
  PAW double counting   =        17.68041134      -17.72032044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71727276
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168713 eV

  energy without entropy =       -6.63168713  energy(sigma->0) =       -6.63168713


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1651       2 -41.1653
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.3985     alpha+bet : -0.0552

 val. band max:       -9.8586363801   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1746283274   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6840080527
 Fermi energy:        -9.7833974504

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8586      2.00000
      2      -0.1746      0.00000
      3       0.0113      0.00000
      4       0.9073      0.00000
      5       0.9161      0.00000
      6       1.3339      0.00000
      7       1.3536      0.00000
      8       1.4043      0.00000
      9       1.8018      0.00000
     10       2.2685      0.00000
     11       2.2725      0.00000
     12       2.6725      0.00000
     13       2.6902      0.00000
     14       2.7331      0.00000
     15       2.8252      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   0.003   0.006   0.001
 -4.032  -6.861   0.005   0.011   0.001
  0.003   0.005  -0.340   0.005   0.001
  0.006   0.011   0.005  -0.332   0.001
  0.001   0.001   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.121  -0.251  -0.033
 -0.390   0.057   0.018   0.037   0.005
 -0.121   0.018   0.006   0.011   0.002
 -0.251   0.037   0.011   0.024   0.003
 -0.033   0.005   0.002   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1339: real time      0.1339
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1063: real time      0.1063
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1096: real time      0.1096
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.50043     0.42547    10.86641     0.85452     6.50960     1.77265
  Hartree     7.76612     8.20218     9.75825     0.12482     0.95076     0.25891
  E(xc)      -5.72134    -5.68185    -5.54091     0.01162     0.08849     0.02410
  Local     -14.54431   -16.94273   -25.50122    -0.69594    -5.30150    -1.44368
  n-local    -4.83734    -4.95338    -5.36739    -0.03410    -0.25995    -0.07079
  augment     0.24395     0.23753     0.21453    -0.00190    -0.01444    -0.00393
  Kinetic    19.52912    18.27696    13.80878    -0.36823    -2.80539    -0.76393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05449    -0.42607    -1.75181    -0.10922    -0.83242    -0.22667
  in kB      -0.08730    -0.68263    -2.80670    -0.17499    -1.33369    -0.36316
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.083      -0.624      -2.792      -0.159      -1.363      -0.371

 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
 -----------------------------------------------------------------------------------------------
   -.218E+01 -.799E+01 -.166E+02   0.233E+01 0.857E+01 0.178E+02   -.456E+00 -.168E+01 -.348E+01   0.114E-04 0.419E-04 0.799E-04
   0.218E+01 0.799E+01 0.166E+02   -.233E+01 -.857E+01 -.178E+02   0.456E+00 0.168E+01 0.348E+01   0.158E-04 0.540E-04 0.148E-03
 -----------------------------------------------------------------------------------------------
   -.348E-04 -.124E-03 -.306E-03   0.000E+00 0.000E+00 0.000E+00   -.234E-05 -.696E-05 -.293E-04   0.273E-04 0.959E-04 0.228E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04990      5.18326      5.38020        -0.298384     -1.095456     -2.273018
      4.95010      4.81674      4.61980         0.298375      1.095422      2.272911
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000035     -0.000107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168713 eV

  energy  without entropy=       -6.63168713  energy(sigma->0) =       -6.63168713
 d Force = 0.2772035E-05[-0.348E-03, 0.353E-03]  d Energy = 0.8979639E-06 0.187E-05
 d Force = 0.1062967E-04[ 0.275E-02,-0.273E-02]  d Ewald  = 0.1063104E-04-0.137E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1486


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631687  see above
  kinetic energy EKIN   =         0.024259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.51 K)
  nose potential ES     =         0.000054
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607371 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
    WAVPRE:  cpu time      0.0707: real time      0.0707
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.2798: real time      1.2815


--------------------------------------- Ionic step      196  -------------------------------------------




--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0730
    SETDIJ:  cpu time      0.0609: real time      0.0609
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1152: real time      0.1152
    MIXING:  cpu time      0.1096: real time      0.1099
    --------------------------------------------
      LOOP:  cpu time      0.4082: real time      0.4086

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9375284E-06  (-0.9663539E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.52825E-04    rms(broyden)= 0.52786E-04
  rms(prec ) = 0.13901E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145313
  -Hartree energ DENC   =       -25.72781961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07770150
  PAW double counting   =        17.67942085      -17.71932978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71679829
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168578 eV

  energy without entropy =       -6.63168578  energy(sigma->0) =       -6.63168578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0615: real time      0.0615
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1738: real time      0.1739

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9646910E-06  (-0.3251156E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145313
  -Hartree energ DENC   =       -25.72769630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07769484
  PAW double counting   =        17.67947062      -17.71937961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71691584
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168674 eV

  energy without entropy =       -6.63168674  energy(sigma->0) =       -6.63168674


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1651       2 -41.1649
 
 
 
 E-fermi :  -9.7833     XC(G=0):  -0.4041     alpha+bet : -0.0552

 val. band max:       -9.8584579217   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1806888050   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6777691168
 Fermi energy:        -9.7832718378

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8585      2.00000
      2      -0.1807      0.00000
      3       0.0107      0.00000
      4       0.9027      0.00000
      5       0.9115      0.00000
      6       1.3278      0.00000
      7       1.3423      0.00000
      8       1.4015      0.00000
      9       1.7984      0.00000
     10       2.2649      0.00000
     11       2.2694      0.00000
     12       2.6695      0.00000
     13       2.6870      0.00000
     14       2.7267      0.00000
     15       2.8180      0.00000
     16       2.8490      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.003   0.006   0.001
 -4.032  -6.861   0.006   0.011   0.002
  0.003   0.006  -0.340   0.005   0.001
  0.006   0.011   0.005  -0.332   0.001
  0.001   0.002   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.125  -0.249  -0.034
 -0.390   0.057   0.018   0.037   0.005
 -0.125   0.018   0.006   0.012   0.002
 -0.249   0.037   0.012   0.023   0.003
 -0.034   0.005   0.002   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1338: real time      0.1356
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1063: real time      0.1063
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1099: real time      0.1099
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.48321     0.65600    10.61866     0.91709     6.68115     1.81984
  Hartree     7.76865     8.23649     9.72128     0.13396     0.97581     0.26580
  E(xc)      -5.72113    -5.67877    -5.54428     0.01246     0.09082     0.02474
  Local     -14.55840   -17.13164   -25.29806    -0.74690    -5.44119    -1.48210
  n-local    -4.83800    -4.96250    -5.35755    -0.03660    -0.26679    -0.07268
  augment     0.24392     0.23703     0.21509    -0.00203    -0.01482    -0.00404
  Kinetic    19.52164    18.17821    13.91473    -0.39519    -2.87930    -0.78426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05679    -0.45543    -1.72038    -0.11721    -0.85433    -0.23270
  in kB      -0.09099    -0.72968    -2.75636    -0.18779    -1.36878    -0.37282
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.087      -0.672      -2.740      -0.172      -1.399      -0.381

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.226E+01 -.828E+01 -.164E+02   0.242E+01 0.888E+01 0.176E+02   -.473E+00 -.174E+01 -.344E+01   -.183E-04 -.653E-04 -.163E-03
   0.226E+01 0.828E+01 0.164E+02   -.242E+01 -.888E+01 -.176E+02   0.473E+00 0.174E+01 0.344E+01   -.831E-05 -.360E-04 -.337E-04
 -----------------------------------------------------------------------------------------------
   0.365E-04 0.136E-03 0.276E-03   0.000E+00 0.000E+00 0.000E+00   0.227E-05 0.970E-05 0.214E-04   -.266E-04 -.101E-03 -.197E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05171      5.18983      5.37672        -0.309144     -1.134671     -2.252057
      4.94829      4.81017      4.62328         0.309156      1.134716      2.252158
 -----------------------------------------------------------------------------------
    total drift:                                0.000012      0.000045      0.000100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168674 eV

  energy  without entropy=       -6.63168674  energy(sigma->0) =       -6.63168674
 d Force = 0.2232175E-05[-0.347E-03, 0.352E-03]  d Energy =-0.3918215E-06 0.262E-05
 d Force = 0.1045068E-04[ 0.275E-02,-0.272E-02]  d Ewald  = 0.1045201E-04-0.133E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1482


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631687  see above
  kinetic energy EKIN   =         0.024225
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.12 K)
  nose potential ES     =         0.000092
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0707: real time      0.0707
    FEWALD:  cpu time      0.0012: real time      0.0015
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2859: real time      1.2895


--------------------------------------- Ionic step      197  -------------------------------------------




--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0730
    SETDIJ:  cpu time      0.0618: real time      0.0618
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1155: real time      0.1155
    MIXING:  cpu time      0.1090: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time      0.4087: real time      0.4089

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5394774E-05  (-0.8832436E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.10587E-03    rms(broyden)= 0.10585E-03
  rms(prec ) = 0.14699E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144290
  -Hartree energ DENC   =       -25.72715622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766329
  PAW double counting   =        17.67902125      -17.71893023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71741858
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169117 eV

  energy without entropy =       -6.63169117  energy(sigma->0) =       -6.63169117


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0610: real time      0.0610
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1586: real time      0.1587

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3304651E-06  (-0.5402889E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144290
  -Hartree energ DENC   =       -25.72710098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765988
  PAW double counting   =        17.67906867      -17.71897773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71747067
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169150 eV

  energy without entropy =       -6.63169150  energy(sigma->0) =       -6.63169150


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1651       2 -41.1655
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3983     alpha+bet : -0.0552

 val. band max:       -9.8587353342   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1739782522   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6847570821
 Fermi energy:        -9.7834854425

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8587      2.00000
      2      -0.1740      0.00000
      3       0.0127      0.00000
      4       0.9082      0.00000
      5       0.9135      0.00000
      6       1.3359      0.00000
      7       1.3539      0.00000
      8       1.4047      0.00000
      9       1.8070      0.00000
     10       2.2635      0.00000
     11       2.2717      0.00000
     12       2.6786      0.00000
     13       2.6909      0.00000
     14       2.7263      0.00000
     15       2.8253      0.00000
     16       2.8596      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.003   0.005   0.001
 -4.032  -6.861   0.006   0.011   0.002
  0.003   0.006  -0.340   0.005   0.001
  0.005   0.011   0.005  -0.332   0.001
  0.001   0.002   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.130  -0.246  -0.035
 -0.390   0.057   0.019   0.036   0.005
 -0.130   0.019   0.006   0.012   0.002
 -0.246   0.036   0.012   0.023   0.003
 -0.035   0.005   0.002   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1325: real time      0.1325
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1061: real time      0.1064
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1101: real time      0.1101
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.46555     0.89226    10.36474     0.98122     6.84398     1.86464
  Hartree     7.77134     8.27177     9.68352     0.14332     0.99960     0.27234
  E(xc)      -5.72085    -5.67553    -5.54767     0.01334     0.09303     0.02535
  Local     -14.57293   -17.32537   -25.09003    -0.79914    -5.57383    -1.51860
  n-local    -4.83873    -4.97189    -5.34750    -0.03917    -0.27330    -0.07446
  augment     0.24389     0.23649     0.21566    -0.00217    -0.01518    -0.00414
  Kinetic    19.51425    18.07726    14.02352    -0.42283    -2.94948    -0.80356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05884    -0.48527    -1.68803    -0.12541    -0.87517    -0.23843
  in kB      -0.09427    -0.77749    -2.70452    -0.20093    -1.40217    -0.38201
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.090      -0.721      -2.687      -0.186      -1.433      -0.391

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.233E+01 -.856E+01 -.163E+02   0.250E+01 0.918E+01 0.175E+02   -.489E+00 -.179E+01 -.341E+01   0.292E-04 0.106E-03 0.209E-03
   0.233E+01 0.856E+01 0.163E+02   -.250E+01 -.918E+01 -.175E+02   0.489E+00 0.179E+01 0.341E+01   0.304E-04 0.106E-03 0.241E-03
 -----------------------------------------------------------------------------------------------
   -.884E-04 -.310E-03 -.623E-03   0.000E+00 0.000E+00 0.000E+00   -.654E-05 -.206E-04 -.459E-04   0.595E-04 0.212E-03 0.450E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05349      5.19633      5.37312        -0.319846     -1.173676     -2.230764
      4.94651      4.80367      4.62688         0.319811      1.173557      2.230545
 -----------------------------------------------------------------------------------
    total drift:                               -0.000035     -0.000119     -0.000219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169150 eV

  energy  without entropy=       -6.63169150  energy(sigma->0) =       -6.63169150
 d Force = 0.1875403E-05[-0.347E-03, 0.351E-03]  d Energy = 0.4760548E-05-0.289E-05
 d Force = 0.1022752E-04[ 0.274E-02,-0.272E-02]  d Ewald  = 0.1022880E-04-0.129E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1481


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631692  see above
  kinetic energy EKIN   =         0.024216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.01 K)
  nose potential ES     =         0.000104
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607372 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.999
    WAVPRE:  cpu time      0.0706: real time      0.0706
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.2696: real time      1.2713


--------------------------------------- Ionic step      198  -------------------------------------------




--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0614: real time      0.0633
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1162
    MIXING:  cpu time      0.1096: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time      0.4040: real time      0.4060

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1861763E-05  (-0.8277166E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.11204E-03    rms(broyden)= 0.11200E-03
  rms(prec ) = 0.14994E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143294
  -Hartree energ DENC   =       -25.72642036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763778
  PAW double counting   =        17.67921462      -17.71912493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71811578
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168931 eV

  energy without entropy =       -6.63168931  energy(sigma->0) =       -6.63168931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0614: real time      0.0617
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1735: real time      0.1738

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8387764E-06  (-0.7091916E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143294
  -Hartree energ DENC   =       -25.72644287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763629
  PAW double counting   =        17.67912619      -17.71903632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71809281
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169015 eV

  energy without entropy =       -6.63169015  energy(sigma->0) =       -6.63169015


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1658       2 -41.1653
 
 
 
 E-fermi :  -9.7840     XC(G=0):  -0.4277     alpha+bet : -0.0552

 val. band max:       -9.8590464046   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1950581771   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6639882275
 Fermi energy:        -9.7839715715

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1951      0.00000
      3       0.0135      0.00000
      4       0.9046      0.00000
      5       0.9061      0.00000
      6       1.3186      0.00000
      7       1.3398      0.00000
      8       1.3531      0.00000
      9       1.7733      0.00000
     10       2.1922      0.00000
     11       2.2080      0.00000
     12       2.6650      0.00000
     13       2.6729      0.00000
     14       2.7038      0.00000
     15       2.8160      0.00000
     16       2.8297      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.003   0.005   0.001
 -4.032  -6.861   0.006   0.011   0.002
  0.003   0.006  -0.340   0.005   0.001
  0.005   0.011   0.005  -0.333   0.001
  0.001   0.002   0.001   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.134  -0.244  -0.037
 -0.390   0.057   0.020   0.036   0.005
 -0.134   0.020   0.007   0.012   0.002
 -0.244   0.036   0.012   0.022   0.003
 -0.037   0.005   0.002   0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1348: real time      0.1348
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1065: real time      0.1065
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1095: real time      0.1095
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.44748     1.13407    10.10484     1.04687     6.99798     1.90701
  Hartree     7.77411     8.30789     9.64489     0.15291     1.02210     0.27854
  E(xc)      -5.72057    -5.67224    -5.55114     0.01423     0.09513     0.02592
  Local     -14.58781   -17.52366   -24.87714    -0.85261    -5.69928    -1.55312
  n-local    -4.83948    -4.98151    -5.33723    -0.04179    -0.27944    -0.07615
  augment     0.24385     0.23593     0.21622    -0.00231    -0.01552    -0.00423
  Kinetic    19.50672    17.97398    14.13487    -0.45112    -3.01586    -0.82182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06093    -0.51580    -1.65494    -0.13382    -0.89488    -0.24386
  in kB      -0.09762    -0.82640    -2.65151    -0.21440    -1.43376    -0.39071
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.093      -0.771      -2.633      -0.199      -1.466      -0.399

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.241E+01 -.884E+01 -.161E+02   0.258E+01 0.949E+01 0.173E+02   -.505E+00 -.185E+01 -.338E+01   -.327E-04 -.119E-03 -.232E-03
   0.241E+01 0.884E+01 0.161E+02   -.258E+01 -.949E+01 -.173E+02   0.505E+00 0.185E+01 0.338E+01   -.360E-04 -.129E-03 -.270E-03
 -----------------------------------------------------------------------------------------------
   0.969E-04 0.342E-03 0.695E-03   0.000E+00 0.000E+00 0.000E+00   0.607E-05 0.187E-04 0.580E-04   -.687E-04 -.248E-03 -.502E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05526      5.20277      5.36940        -0.330382     -1.212125     -2.208331
      4.94474      4.79723      4.63060         0.330416      1.212237      2.208583
 -----------------------------------------------------------------------------------
    total drift:                                0.000034      0.000113      0.000251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169015 eV

  energy  without entropy=       -6.63169015  energy(sigma->0) =       -6.63169015
 d Force = 0.1433214E-05[-0.348E-03, 0.351E-03]  d Energy =-0.1353452E-05 0.279E-05
 d Force = 0.9961214E-05[ 0.274E-02,-0.272E-02]  d Ewald  = 0.9962449E-05-0.123E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1483


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631690  see above
  kinetic energy EKIN   =         0.024232
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.20 K)
  nose potential ES     =         0.000089
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607369 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0706: real time      0.0706
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.2821: real time      1.2858


--------------------------------------- Ionic step      199  -------------------------------------------




--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0736
    SETDIJ:  cpu time      0.0608: real time      0.0610
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1141: real time      0.1141
    MIXING:  cpu time      0.1095: real time      0.1095
    --------------------------------------------
      LOOP:  cpu time      0.4003: real time      0.4007

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1942555E-04  (-0.9640708E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.88831E-04    rms(broyden)= 0.88763E-04
  rms(prec ) = 0.16669E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142328
  -Hartree energ DENC   =       -25.72573153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762754
  PAW double counting   =        17.67927946      -17.71919053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71876453
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166988 eV

  energy without entropy =       -6.63166988  energy(sigma->0) =       -6.63166988


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0617: real time      0.0617
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1163: real time      0.1164
    MIXING:  cpu time      0.1097: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time      0.3997: real time      0.4016

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3972628E-05  (-0.1153153E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373272 magnetization 

 Broyden mixing:
  rms(total) = 0.52164E-04    rms(broyden)= 0.52160E-04
  rms(prec ) = 0.12576E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1111
  2.1111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142328
  -Hartree energ DENC   =       -25.72584337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762797
  PAW double counting   =        17.67925786      -17.71916862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71865740
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167386 eV

  energy without entropy =       -6.63167386  energy(sigma->0) =       -6.63167386


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    SETDIJ:  cpu time      0.0605: real time      0.0605
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1154: real time      0.1156
    MIXING:  cpu time      0.1106: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time      0.3843: real time      0.3846

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8147465E-05  (-0.1063676E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373272 magnetization 

 Broyden mixing:
  rms(total) = 0.26355E-04    rms(broyden)= 0.26354E-04
  rms(prec ) = 0.83400E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4629
  1.4629  1.4629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142328
  -Hartree energ DENC   =       -25.72612857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763491
  PAW double counting   =        17.67912189      -17.71903247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71838747
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168200 eV

  energy without entropy =       -6.63168200  energy(sigma->0) =       -6.63168200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0604: real time      0.0605
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1163: real time      0.1164
    MIXING:  cpu time      0.1116: real time      0.1116
    --------------------------------------------
      LOOP:  cpu time      0.3856: real time      0.3858

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4656940E-05  (-0.3645784E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.15482E-04    rms(broyden)= 0.15482E-04
  rms(prec ) = 0.59604E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4126
  7.3955  1.2065  1.6359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142328
  -Hartree energ DENC   =       -25.72631365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764044
  PAW double counting   =        17.67899915      -17.71890970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71821261
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168666 eV

  energy without entropy =       -6.63168666  energy(sigma->0) =       -6.63168666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0614: real time      0.0614
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1208: real time      0.1208
    MIXING:  cpu time      0.1116: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time      0.3910: real time      0.3914

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9123415E-05  (-0.2786695E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.40803E-05    rms(broyden)= 0.40797E-05
  rms(prec ) = 0.52486E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1842
  8.6050  1.5967  1.5967  0.9385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142328
  -Hartree energ DENC   =       -25.72679429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765377
  PAW double counting   =        17.67869002      -17.71860011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775488
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169578 eV

  energy without entropy =       -6.63169578  energy(sigma->0) =       -6.63169578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0607: real time      0.0607
     EDDAV:  cpu time      0.0568: real time      0.0569
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1727: real time      0.1728

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3231170E-07  (-0.4907719E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142328
  -Hartree energ DENC   =       -25.72677858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765124
  PAW double counting   =        17.67869088      -17.71860085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776822
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169582 eV

  energy without entropy =       -6.63169582  energy(sigma->0) =       -6.63169582


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3971     alpha+bet : -0.0552

 val. band max:       -9.8588841086   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1711053516   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6877787570
 Fermi energy:        -9.7836017135

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1711      0.00000
      3       0.0116      0.00000
      4       0.9115      0.00000
      5       0.9213      0.00000
      6       1.3472      0.00000
      7       1.3682      0.00000
      8       1.3930      0.00000
      9       1.7937      0.00000
     10       2.2596      0.00000
     11       2.2623      0.00000
     12       2.6679      0.00000
     13       2.6869      0.00000
     14       2.7345      0.00000
     15       2.8449      0.00000
     16       2.8649      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.003   0.005   0.001
 -4.032  -6.861   0.006   0.011   0.002
  0.003   0.006  -0.339   0.006   0.001
  0.005   0.011   0.006  -0.333   0.002
  0.001   0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.138  -0.241  -0.038
 -0.390   0.057   0.020   0.035   0.006
 -0.138   0.020   0.007   0.013   0.002
 -0.241   0.035   0.013   0.022   0.003
 -0.038   0.006   0.002   0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1339: real time      0.1340
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1061: real time      0.1061
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1126: real time      0.1126
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.42901     1.38125     9.83918     1.11397     7.14301     1.94693
  Hartree     7.77682     8.34469     9.60524     0.16272     1.04328     0.28437
  E(xc)      -5.72034    -5.66892    -5.55475     0.01514     0.09710     0.02646
  Local     -14.60292   -17.72623   -24.65929    -0.90726    -5.81738    -1.58562
  n-local    -4.84020    -4.99129    -5.32667    -0.04447    -0.28523    -0.07775
  augment     0.24381     0.23537     0.21679    -0.00247    -0.01584    -0.00432
  Kinetic    19.49870    17.86808    14.24849    -0.48004    -3.07837    -0.83903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06339    -0.54730    -1.62127    -0.14240    -0.91342    -0.24895
  in kB      -0.10157    -0.87688    -2.59757    -0.22816    -1.46346    -0.39887
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.098      -0.823      -2.578      -0.213      -1.496      -0.408

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.249E+01 -.912E+01 -.159E+02   0.267E+01 0.978E+01 0.171E+02   -.521E+00 -.191E+01 -.334E+01   -.283E-05 -.101E-04 -.169E-04
   0.249E+01 0.912E+01 0.159E+02   -.267E+01 -.978E+01 -.171E+02   0.521E+00 0.191E+01 0.334E+01   -.141E-05 -.459E-05 -.810E-05
 -----------------------------------------------------------------------------------------------
   0.545E-05 0.188E-04 0.343E-04   0.000E+00 0.000E+00 0.000E+00   0.458E-06 0.141E-05 0.263E-05   -.424E-05 -.147E-04 -.250E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05701      5.20915      5.36556        -0.340843     -1.250274     -2.185423
      4.94299      4.79085      4.63444         0.340845      1.250280      2.185435
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000006      0.000012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169582 eV

  energy  without entropy=       -6.63169582  energy(sigma->0) =       -6.63169582
 d Force = 0.1116256E-05[-0.349E-03, 0.351E-03]  d Energy = 0.5668429E-05-0.455E-05
 d Force = 0.9652622E-05[ 0.275E-02,-0.273E-02]  d Ewald  = 0.9653799E-05-0.118E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1469


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631696  see above
  kinetic energy EKIN   =         0.024272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.66 K)
  nose potential ES     =         0.000047
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607373 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.002
    WAVPRE:  cpu time      0.0697: real time      0.0716
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0086
     LOOP+:  cpu time      2.8372: real time      2.8438


--------------------------------------- Ionic step      200  -------------------------------------------




--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0732
    SETDIJ:  cpu time      0.0603: real time      0.0603
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1156: real time      0.1156
    MIXING:  cpu time      0.1091: real time      0.1092
    --------------------------------------------
      LOOP:  cpu time      0.4009: real time      0.4010

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2771186E-05  (-0.1473667E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.45656E-04    rms(broyden)= 0.45599E-04
  rms(prec ) = 0.12738E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141398
  -Hartree energ DENC   =       -25.72771506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768991
  PAW double counting   =        17.67812555      -17.71803403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71685979
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169301 eV

  energy without entropy =       -6.63169301  energy(sigma->0) =       -6.63169301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0607: real time      0.0607
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1729: real time      0.1729

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7684711E-06  (-0.1333860E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141398
  -Hartree energ DENC   =       -25.72763166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768885
  PAW double counting   =        17.67821173      -17.71812066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71694245
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169378 eV

  energy without entropy =       -6.63169378  energy(sigma->0) =       -6.63169378


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1651       2 -41.1649
 
 
 
 E-fermi :  -9.7833     XC(G=0):  -0.4012     alpha+bet : -0.0552

 val. band max:       -9.8584712260   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1780647737   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6804064522
 Fermi energy:        -9.7832735658

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8585      2.00000
      2      -0.1781      0.00000
      3       0.0090      0.00000
      4       0.9047      0.00000
      5       0.9176      0.00000
      6       1.3332      0.00000
      7       1.3458      0.00000
      8       1.4019      0.00000
      9       1.7975      0.00000
     10       2.2665      0.00000
     11       2.2714      0.00000
     12       2.6637      0.00000
     13       2.6889      0.00000
     14       2.7351      0.00000
     15       2.8263      0.00000
     16       2.8510      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.340  -4.032   0.003   0.005   0.001
 -4.032  -6.861   0.006   0.011   0.002
  0.003   0.006  -0.339   0.006   0.001
  0.005   0.011   0.006  -0.333   0.002
  0.001   0.002   0.001   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.142  -0.239  -0.039
 -0.390   0.057   0.021   0.035   0.006
 -0.142   0.021   0.008   0.013   0.002
 -0.239   0.035   0.013   0.021   0.003
 -0.039   0.006   0.002   0.003   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1338: real time      0.1338
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1058: real time      0.1061
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1102: real time      0.1103
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.41014     1.63362     9.56793     1.18250     7.27893     1.98435
  Hartree     7.77954     8.38220     9.56469     0.17272     1.06312     0.28983
  E(xc)      -5.72014    -5.66556    -5.55846     0.01607     0.09895     0.02697
  Local     -14.61830   -17.93299   -24.43678    -0.96306    -5.92804    -1.61609
  n-local    -4.84091    -5.00125    -5.31587    -0.04721    -0.29066    -0.07924
  augment     0.24377     0.23481     0.21738    -0.00262    -0.01614    -0.00440
  Kinetic    19.49038    17.75985    14.36440    -0.50956    -3.13693    -0.85515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06605    -0.57958    -1.58697    -0.15116    -0.93077    -0.25372
  in kB      -0.10582    -0.92858    -2.54261    -0.24219    -1.49125    -0.40651
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.102      -0.876      -2.522      -0.228      -1.525      -0.416

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.256E+01 -.940E+01 -.158E+02   0.275E+01 0.101E+02 0.169E+02   -.537E+00 -.197E+01 -.331E+01   -.213E-04 -.755E-04 -.140E-03
   0.256E+01 0.940E+01 0.158E+02   -.275E+01 -.101E+02 -.169E+02   0.537E+00 0.197E+01 0.331E+01   -.134E-04 -.523E-04 -.468E-04
 -----------------------------------------------------------------------------------------------
   0.479E-04 0.175E-03 0.260E-03   0.000E+00 0.000E+00 0.000E+00   0.523E-05 0.186E-04 0.205E-04   -.347E-04 -.128E-03 -.187E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05874      5.21547      5.36159        -0.351178     -1.287933     -2.161584
      4.94126      4.78453      4.63841         0.351197      1.287998      2.161677
 -----------------------------------------------------------------------------------
    total drift:                                0.000018      0.000065      0.000094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169378 eV

  energy  without entropy=       -6.63169378  energy(sigma->0) =       -6.63169378
 d Force = 0.1186122E-05[-0.349E-03, 0.352E-03]  d Energy =-0.2035026E-05 0.322E-05
 d Force = 0.9302709E-05[ 0.275E-02,-0.273E-02]  d Ewald  = 0.9303823E-05-0.111E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1488


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631694  see above
  kinetic energy EKIN   =         0.024337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.42 K)
  nose potential ES     =        -0.000021
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.607370 eV

  maximum distance moved by ions :      0.77E-03


 mean value of Nose-termostat <S>:    -0.030 mean value of <T> :   299.806
 mean temperature <T/S>/<1/S>  :   234.930

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0720: real time      0.0731
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
    POTLOK:  cpu time      0.1474: real time      0.1475
    EDDIAG:  cpu time      0.0141: real time      0.0141
     LOOP+:  cpu time      1.4398: real time      1.4424
    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):      346.383
                            User time (sec):      319.493
                          System time (sec):       26.889
                         Elapsed time (sec):      347.512
  
                   Maximum memory used (kb):     2021416.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     13072313
                          Major page faults:           39
                 Voluntary context switches:        18097
