 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.12  21:55:46
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = H2 constrained BlueMoon
   ENCUT = 520
   EDIFF = 1e-6
   PREC = Accurate
   ALGO = Normal
   NELM = 100
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   ISPIN = 1
   NBANDS = 16
   ISMEAR = 0
   SIGMA = .01
   IBRION = 0
   NSW = 200
   POTIM = .5
   ISIF = 2
   MDALGO = 2
   SMASS = 0
   TEBEG = 300
   TEEND = 300
   RANDOM_SEED = 789202 0 0
   LBLUEOUT = .TRUE.
   SHAKETOL = 1e-8
   SHAKEMAXITER = 1000
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .FALSE.

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



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


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.465-   2 0.70
   2  0.500  0.500  0.535-   1 0.70
 

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  0.465000000
     0.500000000  0.500000000  0.535000000

  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  0.46500000
   0.50000000  0.50000000  0.53500000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.65000000
   5.00000000  5.00000000  5.35000000
 


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


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

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

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


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


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

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

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


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


 Maximum index for augmentation-charges          2404 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0011: real time      0.0011


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




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


    POTLOK:  cpu time      0.0979: real time      0.0980
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.2927: real time      0.2929
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4394: real time      0.4395

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2401856E+01  (-0.5283998E+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  =        12.41471383
  -Hartree energ DENC   =       -20.91281853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.38344270
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -18.44941267
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.40185619 eV

  energy without entropy =        2.40185619  energy(sigma->0) =        2.40185619


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




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


     EDDAV:  cpu time      0.0326: real time      0.0327
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0326: real time      0.0328

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9271993E+01  (-0.9236929E+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  =        12.41471383
  -Hartree energ DENC   =       -20.91281853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.38344270
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.72140557
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.87013671 eV

  energy without entropy =       -6.87013671  energy(sigma->0) =       -6.87013671


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




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


     EDDAV:  cpu time      0.0418: real time      0.0419
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0419: real time      0.0419

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.6585080E+00  (-0.6584791E+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  =        12.41471383
  -Hartree energ DENC   =       -20.91281853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.38344270
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -28.37991361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.52864475 eV

  energy without entropy =       -7.52864475  energy(sigma->0) =       -7.52864475


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




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


     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0278: real time      0.0278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5518852E-03  (-0.5518850E-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  =        12.41471383
  -Hartree energ DENC   =       -20.91281853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.38344270
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -28.38046550
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.52919663 eV

  energy without entropy =       -7.52919663  energy(sigma->0) =       -7.52919663


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




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


     EDDAV:  cpu time      0.0370: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1637: real time      0.1638
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.2988: real time      0.2990

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2803069E-05  (-0.2803069E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0506436 magnetization 

 Broyden mixing:
  rms(total) = 0.49254E+00    rms(broyden)= 0.49245E+00
  rms(prec ) = 0.62725E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -20.91281853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.38344270
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -28.38046830
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.52919944 eV

  energy without entropy =       -7.52919944  energy(sigma->0) =       -7.52919944


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




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


    POTLOK:  cpu time      0.0669: real time      0.0670
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0361: real time      0.0361
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3538: real time      0.3538

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5235919E+00  (-0.2641475E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0484833 magnetization 

 Broyden mixing:
  rms(total) = 0.26780E+00    rms(broyden)= 0.26779E+00
  rms(prec ) = 0.34735E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1684
  2.1684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -23.64609044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.77459756
  PAW double counting   =        11.76267890      -11.79798150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.49721235
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.00560758 eV

  energy without entropy =       -7.00560758  energy(sigma->0) =       -7.00560758


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




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


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0313: real time      0.0313
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0970: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3311: real time      0.3312

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2852574E+00  (-0.6384246E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0450399 magnetization 

 Broyden mixing:
  rms(total) = 0.33679E-01    rms(broyden)= 0.33649E-01
  rms(prec ) = 0.45342E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5454
  2.5454  2.5454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -27.85270759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.38521640
  PAW double counting   =        26.92940755      -26.99395923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.58670753
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72035013 eV

  energy without entropy =       -6.72035013  energy(sigma->0) =       -6.72035013


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




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


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3277: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4122788E-02  (-0.8980785E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0453048 magnetization 

 Broyden mixing:
  rms(total) = 0.29503E-01    rms(broyden)= 0.29503E-01
  rms(prec ) = 0.39892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9791
  0.8689  2.7125  2.3558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -27.68540870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.34596179
  PAW double counting   =        25.27141981      -25.32772637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.72711971
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72447292 eV

  energy without entropy =       -6.72447292  energy(sigma->0) =       -6.72447292


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




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


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0270: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3270: real time      0.3271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5609364E-02  (-0.7088099E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0449663 magnetization 

 Broyden mixing:
  rms(total) = 0.49408E-02    rms(broyden)= 0.49374E-02
  rms(prec ) = 0.10048E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3974
  0.9679  3.1786  3.1786  2.2645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -28.20673849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.41712845
  PAW double counting   =        27.03839884      -27.09750147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.26855114
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.71886356 eV

  energy without entropy =       -6.71886356  energy(sigma->0) =       -6.71886356


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




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


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0996: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time      0.3297: real time      0.3298

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2812419E-02  (-0.1297173E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448673 magnetization 

 Broyden mixing:
  rms(total) = 0.37430E-02    rms(broyden)= 0.37421E-02
  rms(prec ) = 0.51639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2234
  4.3440  2.6174  2.3094  0.9231  0.9231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -28.39367485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.43321994
  PAW double counting   =        26.90866603      -26.96882859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.09945876
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72167598 eV

  energy without entropy =       -6.72167598  energy(sigma->0) =       -6.72167598


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




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


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0360: real time      0.0360
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0997: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time      0.3381: real time      0.3383

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3284887E-03  (-0.1199975E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448531 magnetization 

 Broyden mixing:
  rms(total) = 0.23676E-02    rms(broyden)= 0.23675E-02
  rms(prec ) = 0.39062E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7001
  5.4260  3.9347  2.6518  2.1966  0.9959  0.9959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -28.41423398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.43490943
  PAW double counting   =        26.97005335      -27.02995151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.08118202
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72200446 eV

  energy without entropy =       -6.72200446  energy(sigma->0) =       -6.72200446


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




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


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1017: real time      0.1018
    MIXING:  cpu time      0.1008: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2050694E-02  (-0.5555697E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448840 magnetization 

 Broyden mixing:
  rms(total) = 0.11940E-02    rms(broyden)= 0.11940E-02
  rms(prec ) = 0.16487E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5364
  5.5921  3.9016  0.9779  1.0450  2.2240  2.2240  1.7902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -28.36240432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42506957
  PAW double counting   =        26.90619820      -26.96559377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.12572510
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72405516 eV

  energy without entropy =       -6.72405516  energy(sigma->0) =       -6.72405516


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




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


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0367: real time      0.0367
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.1020: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time      0.3416: real time      0.3418

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2223409E-03  (-0.1541616E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448742 magnetization 

 Broyden mixing:
  rms(total) = 0.64929E-03    rms(broyden)= 0.64929E-03
  rms(prec ) = 0.84688E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7902
  7.1043  4.2070  3.3501  2.5051  2.1595  1.0253  1.0253  0.9449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -28.37588041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42654284
  PAW double counting   =        26.89055224      -26.95020549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.11368695
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72427750 eV

  energy without entropy =       -6.72427750  energy(sigma->0) =       -6.72427750


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.1028: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time      0.3312: real time      0.3313

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1212182E-03  (-0.1091993E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448690 magnetization 

 Broyden mixing:
  rms(total) = 0.21201E-03    rms(broyden)= 0.21199E-03
  rms(prec ) = 0.31867E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0239
  8.1381  4.9609  3.6938  2.7446  2.5154  2.1316  1.0455  0.9927  0.9927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -28.38340190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42734341
  PAW double counting   =        26.91707824      -26.97666834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10715039
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72439872 eV

  energy without entropy =       -6.72439872  energy(sigma->0) =       -6.72439872


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




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


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0361: real time      0.0361
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.1039: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time      0.3421: real time      0.3421

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3638269E-04  (-0.2119759E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.36743E-04    rms(broyden)= 0.36740E-04
  rms(prec ) = 0.58926E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9320
  8.4571  5.1862  3.8077  3.0806  2.4658  2.1313  0.9856  0.9856  1.0593  1.1611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -28.37978122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42671545
  PAW double counting   =        26.91102056      -26.97058558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.11020458
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443510 eV

  energy without entropy =       -6.72443510  energy(sigma->0) =       -6.72443510


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




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


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.1044: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3328

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4017234E-05  (-0.9147424E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.35600E-04    rms(broyden)= 0.35598E-04
  rms(prec ) = 0.50219E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0145
  8.6699  5.3437  4.2174  3.3688  2.8788  2.5137  2.1298  1.0570  0.9855  0.9855
  1.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -28.37996761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42672599
  PAW double counting   =        26.91341643      -26.97297777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.11003642
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443912 eV

  energy without entropy =       -6.72443912  energy(sigma->0) =       -6.72443912


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




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


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1022: real time      0.1022
    MIXING:  cpu time      0.1051: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time      0.3330: real time      0.3331

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2423178E-05  (-0.1018947E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.34369E-04    rms(broyden)= 0.34368E-04
  rms(prec ) = 0.41976E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9518
  8.6745  5.4051  4.2463  3.3953  3.0145  2.2245  2.2144  2.2144  1.0559  0.9832
  0.9964  0.9964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -28.38095520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42687286
  PAW double counting   =        26.91461735      -26.97418707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10918974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444154 eV

  energy without entropy =       -6.72444154  energy(sigma->0) =       -6.72444154


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




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


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1293: real time      0.1294

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2016712E-06  (-0.1555701E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -28.38035405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678838
  PAW double counting   =        26.91355190      -26.97311419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10971404
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444174 eV

  energy without entropy =       -6.72444174  energy(sigma->0) =       -6.72444174


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3694     alpha+bet : -0.0552

 val. band max:      -10.5548570217   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641860199   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3906710018
 Fermi energy:       -10.4751792452

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1642      0.00000
      3       0.5302      0.00000
      4       0.9769      0.00000
      5       0.9769      0.00000
      6       1.3559      0.00000
      7       1.3811      0.00000
      8       1.3867      0.00000
      9       1.9716      0.00000
     10       2.2878      0.00000
     11       2.2878      0.00000
     12       2.7318      0.00000
     13       2.7318      0.00000
     14       2.7566      0.00000
     15       2.8657      0.00000
     16       2.9118      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011   0.000
 -4.041  -6.881   0.000  -0.022   0.000
  0.000   0.000  -0.336  -0.000   0.000
 -0.011  -0.022  -0.000  -0.311  -0.000
  0.000   0.000   0.000  -0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.000   0.431   0.000
 -0.392   0.052  -0.000  -0.057  -0.000
  0.000  -0.000   0.000   0.000   0.000
  0.431  -0.057   0.000   0.063   0.000
  0.000  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0136: real time      0.0136
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0860: real time      0.0860
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.1054: real time      0.1054
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73125    -2.73125    17.87721     0.00000    -0.00000    -0.00000
  Hartree     8.75714     8.75714    10.86630    -0.00000     0.00000    -0.00000
  E(xc)      -6.11978    -6.11978    -5.90529    -0.00000     0.00000    -0.00000
  Local     -16.16341   -16.16341   -29.51396     0.00000    -0.00000     0.00000
  n-local    -5.67549    -5.67549    -6.80295     0.00000    -0.00000     0.00000
  augment     0.30148     0.30148     0.20368     0.00000     0.00000     0.00000
  Kinetic    21.59345    21.59345    14.65156     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02811    -0.02811     1.38629     0.00000     0.00000     0.00000
  in kB      -0.04503    -0.04503     2.22108     0.00000     0.00000     0.00000
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =      0.75 kB
  Total+kin.     0.008       0.018       2.229      -0.058      -0.022       0.020

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.349E-08 0.170E-07 0.215E+02   -.129E-17 -.142E-17 -.293E+02   0.165E-08 0.760E-08 0.581E+01   -.339E-08 -.194E-07 -.496E-04
   0.316E-08 0.171E-07 -.215E+02   0.331E-18 0.327E-18 0.293E+02   0.156E-08 0.755E-08 -.581E+01   -.358E-08 -.192E-07 0.503E-04
 -----------------------------------------------------------------------------------------------
   0.666E-08 0.341E-07 -.995E-06   -.963E-18 -.109E-17 0.000E+00   0.321E-08 0.152E-07 -.144E-06   -.696E-08 -.386E-07 0.670E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.65000         0.000000      0.000000     -2.034067
      5.00000      5.00000      5.35000         0.000000      0.000000      2.034067
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444174 eV

  energy  without entropy=       -6.72444174  energy(sigma->0) =       -6.72444174
 


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


    POTLOK:  cpu time      0.1370: real time      0.1371


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.010746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  124.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.713696 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0002: real time      0.0007
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      5.6672: real time      5.6706


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




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


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0492: real time      0.0492
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1392513E-05  (-0.1367270E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.53063E-03    rms(broyden)= 0.52663E-03
  rms(prec ) = 0.57975E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471392
  -Hartree energ DENC   =       -28.38051723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681073
  PAW double counting   =        26.91391600      -26.97348101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956898
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444015 eV

  energy without entropy =       -6.72444015  energy(sigma->0) =       -6.72444015


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




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


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0360: real time      0.0360
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1342: real time      0.1343

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4301011E-06  (-0.3718815E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471392
  -Hartree energ DENC   =       -28.38050063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680835
  PAW double counting   =        26.91389570      -26.97346057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958378
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444058 eV

  energy without entropy =       -6.72444058  energy(sigma->0) =       -6.72444058


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3623     alpha+bet : -0.0552

 val. band max:      -10.5547918885   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1581546780   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3966372105
 Fermi energy:       -10.4752442000

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1582      0.00000
      3       0.5310      0.00000
      4       0.9791      0.00000
      5       0.9796      0.00000
      6       1.3666      0.00000
      7       1.3883      0.00000
      8       1.3907      0.00000
      9       1.9842      0.00000
     10       2.2974      0.00000
     11       2.2976      0.00000
     12       2.7343      0.00000
     13       2.7373      0.00000
     14       2.7636      0.00000
     15       2.8670      0.00000
     16       2.8899      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.000
 -4.041  -6.881   0.000  -0.022  -0.000
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.311   0.000
 -0.000  -0.000  -0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.000   0.431   0.002
 -0.392   0.052   0.000  -0.057  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.431  -0.057  -0.000   0.063   0.000
  0.002  -0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1358: real time      0.1358
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0137: real time      0.0137
    STRESS:  cpu time      0.0860: real time      0.0860
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73070    -2.73124    17.87664    -0.00008    -0.01634     0.10609
  Hartree     8.75718     8.75712    10.86622    -0.00001    -0.00166     0.01080
  E(xc)      -6.11980    -6.11981    -5.90533    -0.00000    -0.00020     0.00128
  Local     -16.16376   -16.16341   -29.51356     0.00005     0.01056    -0.06856
  n-local    -5.67551    -5.67548    -6.80290     0.00000     0.00090    -0.00586
  augment     0.30148     0.30148     0.20368     0.00000     0.00008    -0.00050
  Kinetic    21.59322    21.59339    14.65172     0.00003     0.00560    -0.03637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02815    -0.02819     1.38623    -0.00001    -0.00106     0.00688
  in kB      -0.04510    -0.04517     2.22098    -0.00001    -0.00170     0.01102
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.041      -0.045       2.221      -0.001      -0.002       0.011

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E+00 -.171E-01 0.215E+02   -.152E+00 0.234E-01 -.293E+02   0.305E-01 -.470E-02 0.581E+01   0.108E-03 -.167E-04 -.661E-05
   -.111E+00 0.171E-01 -.215E+02   0.152E+00 -.234E-01 0.293E+02   -.305E-01 0.470E-02 -.581E+01   -.108E-03 0.167E-04 0.615E-05
 -----------------------------------------------------------------------------------------------
   -.799E-08 -.197E-07 0.604E-06   0.000E+00 0.000E+00 0.000E+00   -.443E-08 -.552E-08 0.509E-07   0.496E-08 0.153E-07 -.467E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99819      5.00028      4.65000        -0.009791      0.001508     -2.034066
      5.00181      4.99972      5.35000         0.009791     -0.001508      2.034066
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444058 eV

  energy  without entropy=       -6.72444058  energy(sigma->0) =       -6.72444058
 d Force =-0.1344217E-05[ 0.168E-04,-0.195E-04]  d Energy =-0.1164083E-05-0.180E-06
 d Force =-0.8376423E-07[ 0.281E-03,-0.281E-03]  d Ewald  =-0.8376475E-07 0.523E-12
 


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


    POTLOK:  cpu time      0.1366: real time      0.1366


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.001398
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.23 K)
  nose potential ES     =        -0.000201
  nose kinetic   EPS    =         0.000190
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723053 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.007 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1435: real time      1.1452


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




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


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5619528E-06  (-0.1638962E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.59687E-04    rms(broyden)= 0.59065E-04
  rms(prec ) = 0.82419E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471364
  -Hartree energ DENC   =       -28.38053849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681424
  PAW double counting   =        26.91407981      -26.97364526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954994
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443959 eV

  energy without entropy =       -6.72443959  energy(sigma->0) =       -6.72443959


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




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


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0362: real time      0.0362
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1353: real time      0.1354

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5809598E-06  (-0.7861729E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471364
  -Hartree energ DENC   =       -28.38053107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681288
  PAW double counting   =        26.91401060      -26.97357587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955677
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444017 eV

  energy without entropy =       -6.72444017  energy(sigma->0) =       -6.72444017


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3627     alpha+bet : -0.0552

 val. band max:      -10.5547783857   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1581107152   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3966676705
 Fermi energy:       -10.4752548612

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1581      0.00000
      3       0.5311      0.00000
      4       0.9793      0.00000
      5       0.9806      0.00000
      6       1.3625      0.00000
      7       1.3898      0.00000
      8       1.3938      0.00000
      9       1.9766      0.00000
     10       2.2968      0.00000
     11       2.2983      0.00000
     12       2.7183      0.00000
     13       2.7369      0.00000
     14       2.7782      0.00000
     15       2.8643      0.00000
     16       2.8858      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.000
 -4.041  -6.881   0.000  -0.022  -0.000
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.311   0.000
 -0.000  -0.000  -0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.001   0.431   0.004
 -0.392   0.052   0.000  -0.057  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.431  -0.057  -0.000   0.063   0.001
  0.004  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1430: real time      0.1432
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0842
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72903    -2.73120    17.87494    -0.00034    -0.03279     0.21289
  Hartree     8.75735     8.75712    10.86605    -0.00003    -0.00330     0.02145
  E(xc)      -6.11979    -6.11981    -5.90535    -0.00000    -0.00034     0.00221
  Local     -16.16483   -16.16343   -29.51245     0.00022     0.02113    -0.13720
  n-local    -5.67560    -5.67548    -6.80280     0.00002     0.00180    -0.01169
  augment     0.30147     0.30148     0.20369     0.00000     0.00016    -0.00101
  Kinetic    21.59264    21.59337    14.65228     0.00012     0.01111    -0.07210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02805    -0.02819     1.38610    -0.00002    -0.00224     0.01455
  in kB      -0.04494    -0.04517     2.22078    -0.00004    -0.00359     0.02331
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.041      -0.045       2.221      -0.001      -0.004       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
 -----------------------------------------------------------------------------------------------
   0.223E+00 -.344E-01 0.215E+02   -.304E+00 0.469E-01 -.293E+02   0.602E-01 -.927E-02 0.581E+01   0.213E-04 -.326E-05 0.212E-05
   -.223E+00 0.344E-01 -.215E+02   0.304E+00 -.469E-01 0.293E+02   -.602E-01 0.927E-02 -.581E+01   -.213E-04 0.328E-05 -.125E-05
 -----------------------------------------------------------------------------------------------
   0.163E-06 -.100E-06 -.110E-05   0.000E+00 0.000E+00 0.000E+00   0.371E-07 -.255E-07 -.878E-07   -.895E-07 0.164E-07 0.871E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99637      5.00056      4.65002        -0.021094      0.003249     -2.033997
      5.00363      4.99944      5.34998         0.021094     -0.003249      2.033997
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444017 eV

  energy  without entropy=       -6.72444017  energy(sigma->0) =       -6.72444017
 d Force =-0.1336542E-05[ 0.197E-04,-0.224E-04]  d Energy =-0.4110941E-06-0.925E-06
 d Force = 0.2811620E-06[ 0.285E-03,-0.284E-03]  d Ewald  = 0.2811652E-06-0.322E-11
 


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


    POTLOK:  cpu time      0.1368: real time      0.1369


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.001430
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.59 K)
  nose potential ES     =        -0.000805
  nose kinetic   EPS    =         0.000761
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723054 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0829: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1492: real time      1.1508


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




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


    POTLOK:  cpu time      0.0674: real time      0.0674
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3424: real time      0.3425

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6815530E-06  (-0.1430736E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.54916E-03    rms(broyden)= 0.54505E-03
  rms(prec ) = 0.60289E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471356
  -Hartree energ DENC   =       -28.38051637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681115
  PAW double counting   =        26.91388059      -26.97344563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956863
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443890 eV

  energy without entropy =       -6.72443890  energy(sigma->0) =       -6.72443890


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




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


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3979731E-06  (-0.3537857E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471356
  -Hartree energ DENC   =       -28.38048635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680673
  PAW double counting   =        26.91388524      -26.97345005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959487
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443930 eV

  energy without entropy =       -6.72443930  energy(sigma->0) =       -6.72443930


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3639     alpha+bet : -0.0552

 val. band max:      -10.5547974326   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1591299221   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3956675105
 Fermi energy:       -10.4752815698

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1591      0.00000
      3       0.5308      0.00000
      4       0.9790      0.00000
      5       0.9801      0.00000
      6       1.3611      0.00000
      7       1.3890      0.00000
      8       1.3925      0.00000
      9       1.9744      0.00000
     10       2.2954      0.00000
     11       2.2971      0.00000
     12       2.7184      0.00000
     13       2.7358      0.00000
     14       2.7767      0.00000
     15       2.8625      0.00000
     16       2.8845      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.000
 -4.041  -6.881   0.000  -0.022  -0.000
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.311   0.000
 -0.000  -0.000  -0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.001   0.431   0.007
 -0.392   0.052   0.000  -0.057  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.431  -0.057  -0.000   0.063   0.001
  0.007  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0967: real time      0.0968
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72620    -2.73113    17.87204    -0.00078    -0.04950     0.32133
  Hartree     8.75764     8.75713    10.86575    -0.00008    -0.00500     0.03247
  E(xc)      -6.11975    -6.11980    -5.90538    -0.00001    -0.00054     0.00353
  Local     -16.16668   -16.16348   -29.51057     0.00050     0.03192    -0.20725
  n-local    -5.67576    -5.67549    -6.80265     0.00004     0.00272    -0.01768
  augment     0.30146     0.30148     0.20370     0.00000     0.00024    -0.00153
  Kinetic    21.59169    21.59337    14.65328     0.00026     0.01682    -0.10918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02784    -0.02816     1.38591    -0.00006    -0.00334     0.02169
  in kB      -0.04461    -0.04512     2.22048    -0.00009    -0.00534     0.03475
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.040      -0.045       2.220      -0.001      -0.005       0.035

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.337E+00 -.519E-01 0.215E+02   -.459E+00 0.708E-01 -.293E+02   0.915E-01 -.141E-01 0.581E+01   0.108E-03 -.153E-04 -.972E-05
   -.337E+00 0.519E-01 -.215E+02   0.459E+00 -.708E-01 0.293E+02   -.915E-01 0.141E-01 -.581E+01   -.108E-03 0.169E-04 0.101E-04
 -----------------------------------------------------------------------------------------------
   0.681E-06 -.183E-05 -.330E-06   0.000E+00 0.000E+00 0.000E+00   0.142E-06 -.460E-06 -.616E-07   -.826E-06 0.159E-05 0.382E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99452      5.00084      4.65004        -0.031081      0.004787     -2.033856
      5.00548      4.99916      5.34996         0.031081     -0.004788      2.033856
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443930 eV

  energy  without entropy=       -6.72443930  energy(sigma->0) =       -6.72443930
 d Force =-0.1457276E-05[ 0.175E-04,-0.204E-04]  d Energy =-0.8645397E-06-0.593E-06
 d Force = 0.7634001E-07[ 0.294E-03,-0.294E-03]  d Ewald  = 0.7634095E-07-0.936E-12
 


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


    POTLOK:  cpu time      0.1372: real time      0.1372


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.001485
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.24 K)
  nose potential ES     =        -0.001810
  nose kinetic   EPS    =         0.001710
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723054 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1298: real time      1.1312


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




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


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3472: real time      0.3473

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7772810E-06  (-0.1506310E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.54408E-03    rms(broyden)= 0.53920E-03
  rms(prec ) = 0.60414E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471345
  -Hartree energ DENC   =       -28.38052812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681335
  PAW double counting   =        26.91401985      -26.97358501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955808
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443813 eV

  energy without entropy =       -6.72443813  energy(sigma->0) =       -6.72443813


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




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


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5724303E-06  (-0.3603467E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471345
  -Hartree energ DENC   =       -28.38047936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680601
  PAW double counting   =        26.91400556      -26.97357028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960051
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443870 eV

  energy without entropy =       -6.72443870  energy(sigma->0) =       -6.72443870


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3642     alpha+bet : -0.0552

 val. band max:      -10.5548002534   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1593544453   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3954458081
 Fermi energy:       -10.4752863321

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1594      0.00000
      3       0.5308      0.00000
      4       0.9790      0.00000
      5       0.9806      0.00000
      6       1.3607      0.00000
      7       1.3885      0.00000
      8       1.3921      0.00000
      9       1.9729      0.00000
     10       2.2946      0.00000
     11       2.2966      0.00000
     12       2.7158      0.00000
     13       2.7361      0.00000
     14       2.7795      0.00000
     15       2.8621      0.00000
     16       2.8842      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.000
 -4.041  -6.881   0.000  -0.022  -0.000
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.311   0.000
 -0.000  -0.000  -0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.001   0.431   0.009
 -0.392   0.052   0.000  -0.057  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.431  -0.057  -0.000   0.062   0.001
  0.009  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72211    -2.73103    17.86785    -0.00140    -0.06657     0.43220
  Hartree     8.75806     8.75715    10.86532    -0.00014    -0.00672     0.04363
  E(xc)      -6.11970    -6.11980    -5.90542    -0.00002    -0.00072     0.00469
  Local     -16.16933   -16.16354   -29.50786     0.00090     0.04293    -0.27869
  n-local    -5.67599    -5.67550    -6.80242     0.00008     0.00366    -0.02377
  augment     0.30144     0.30148     0.20372     0.00001     0.00032    -0.00205
  Kinetic    21.59031    21.59334    14.65469     0.00048     0.02260    -0.14672
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02757    -0.02816     1.38564    -0.00010    -0.00451     0.02928
  in kB      -0.04417    -0.04511     2.22003    -0.00015    -0.00722     0.04691
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.039      -0.045       2.220      -0.001      -0.007       0.047

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.453E+00 -.698E-01 0.215E+02   -.618E+00 0.952E-01 -.293E+02   0.123E+00 -.189E-01 0.580E+01   0.122E-03 -.186E-04 -.120E-04
   -.453E+00 0.698E-01 -.215E+02   0.618E+00 -.952E-01 0.293E+02   -.123E+00 0.189E-01 -.580E+01   -.122E-03 0.187E-04 0.127E-04
 -----------------------------------------------------------------------------------------------
   0.350E-07 -.250E-06 -.781E-06   0.000E+00 0.000E+00 0.000E+00   0.521E-08 -.396E-07 -.149E-06   0.485E-07 0.159E-06 0.641E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99263      5.00114      4.65008        -0.042053      0.006476     -2.033652
      5.00737      4.99886      5.34992         0.042053     -0.006476      2.033652
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443870 eV

  energy  without entropy=       -6.72443870  energy(sigma->0) =       -6.72443870
 d Force =-0.3005860E-05[ 0.182E-04,-0.243E-04]  d Energy =-0.6028238E-06-0.240E-05
 d Force = 0.1098377E-06[ 0.307E-03,-0.307E-03]  d Ewald  = 0.1098395E-06-0.184E-11
 


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


    POTLOK:  cpu time      0.1370: real time      0.1370


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.001565
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.17 K)
  nose potential ES     =        -0.003216
  nose kinetic   EPS    =         0.003033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723056 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1351: real time      1.1364


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




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


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3431

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8207906E-06  (-0.1599818E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.56193E-03    rms(broyden)= 0.55689E-03
  rms(prec ) = 0.62474E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471330
  -Hartree energ DENC   =       -28.38052862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681372
  PAW double counting   =        26.91409555      -26.97366070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955699
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443731 eV

  energy without entropy =       -6.72443731  energy(sigma->0) =       -6.72443731


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6767116E-06  (-0.3824233E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471330
  -Hartree energ DENC   =       -28.38047053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680490
  PAW double counting   =        26.91407546      -26.97364012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960743
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443798 eV

  energy without entropy =       -6.72443798  energy(sigma->0) =       -6.72443798


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3648     alpha+bet : -0.0552

 val. band max:      -10.5548037126   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1598129390   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3949907736
 Fermi energy:       -10.4752926748

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1598      0.00000
      3       0.5306      0.00000
      4       0.9790      0.00000
      5       0.9808      0.00000
      6       1.3602      0.00000
      7       1.3879      0.00000
      8       1.3916      0.00000
      9       1.9711      0.00000
     10       2.2935      0.00000
     11       2.2960      0.00000
     12       2.7129      0.00000
     13       2.7359      0.00000
     14       2.7818      0.00000
     15       2.8615      0.00000
     16       2.8837      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.000
 -4.041  -6.881   0.000  -0.022  -0.001
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.311   0.001
 -0.000  -0.001  -0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.002   0.431   0.012
 -0.392   0.052   0.000  -0.057  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.431  -0.057  -0.000   0.062   0.002
  0.012  -0.002  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1347: real time      0.1347
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0841
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71664    -2.73090    17.86225    -0.00224    -0.08416     0.54639
  Hartree     8.75863     8.75716    10.86475    -0.00023    -0.00849     0.05513
  E(xc)      -6.11964    -6.11980    -5.90548    -0.00002    -0.00091     0.00589
  Local     -16.17288   -16.16363   -29.50423     0.00145     0.05426    -0.35228
  n-local    -5.67629    -5.67550    -6.80211     0.00012     0.00463    -0.03005
  augment     0.30141     0.30148     0.20375     0.00001     0.00040    -0.00260
  Kinetic    21.58846    21.59330    14.65659     0.00076     0.02855    -0.18537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02720    -0.02814     1.38526    -0.00015    -0.00572     0.03711
  in kB      -0.04358    -0.04509     2.21943    -0.00024    -0.00916     0.05946
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.039      -0.045       2.219      -0.001      -0.009       0.059

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.573E+00 -.882E-01 0.215E+02   -.781E+00 0.120E+00 -.293E+02   0.155E+00 -.239E-01 0.580E+01   0.125E-03 -.192E-04 -.150E-04
   -.573E+00 0.882E-01 -.215E+02   0.781E+00 -.120E+00 0.293E+02   -.155E+00 0.239E-01 -.580E+01   -.125E-03 0.194E-04 0.154E-04
 -----------------------------------------------------------------------------------------------
   0.834E-07 -.219E-06 -.456E-06   0.000E+00 0.000E+00 0.000E+00   0.147E-07 -.538E-07 -.831E-07   -.912E-07 0.157E-06 0.367E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99068      5.00144      4.65013        -0.053348      0.008213     -2.033380
      5.00932      4.99856      5.34987         0.053348     -0.008213      2.033380
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443798 eV

  energy  without entropy=       -6.72443798  energy(sigma->0) =       -6.72443798
 d Force =-0.3200329E-05[ 0.193E-04,-0.257E-04]  d Energy =-0.7165092E-06-0.248E-05
 d Force = 0.1467509E-06[ 0.326E-03,-0.326E-03]  d Ewald  = 0.1467554E-06-0.450E-11
 


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


    POTLOK:  cpu time      0.1369: real time      0.1369


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.001675
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.44 K)
  nose potential ES     =        -0.005021
  nose kinetic   EPS    =         0.004726
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723058 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1291: real time      1.1306


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




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


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1060: real time      0.1060
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3473

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7072356E-06  (-0.1725310E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.58374E-03    rms(broyden)= 0.57850E-03
  rms(prec ) = 0.64919E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471312
  -Hartree energ DENC   =       -28.38053201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681450
  PAW double counting   =        26.91420268      -26.97376784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955346
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443660 eV

  energy without entropy =       -6.72443660  energy(sigma->0) =       -6.72443660


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




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


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7786936E-06  (-0.4111626E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471312
  -Hartree energ DENC   =       -28.38048673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680754
  PAW double counting   =        26.91419001      -26.97375478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959296
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443738 eV

  energy without entropy =       -6.72443738  energy(sigma->0) =       -6.72443738


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3654     alpha+bet : -0.0552

 val. band max:      -10.5547964795   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1602763295   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3945201500
 Fermi energy:       -10.4752881070

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1603      0.00000
      3       0.5304      0.00000
      4       0.9788      0.00000
      5       0.9810      0.00000
      6       1.3597      0.00000
      7       1.3873      0.00000
      8       1.3910      0.00000
      9       1.9695      0.00000
     10       2.2926      0.00000
     11       2.2956      0.00000
     12       2.7108      0.00000
     13       2.7356      0.00000
     14       2.7832      0.00000
     15       2.8608      0.00000
     16       2.8832      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.000
 -4.041  -6.881   0.000  -0.022  -0.001
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.311   0.001
 -0.000  -0.001  -0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.002   0.431   0.014
 -0.392   0.052   0.000  -0.057  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.431  -0.057  -0.000   0.062   0.002
  0.014  -0.002  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1366: real time      0.1367
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0967: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70960    -2.73073    17.85505    -0.00332    -0.10242     0.66491
  Hartree     8.75935     8.75718    10.86401    -0.00034    -0.01033     0.06706
  E(xc)      -6.11957    -6.11980    -5.90556    -0.00004    -0.00110     0.00713
  Local     -16.17744   -16.16373   -29.49956     0.00214     0.06603    -0.42865
  n-local    -5.67667    -5.67551    -6.80172     0.00018     0.00563    -0.03656
  augment     0.30137     0.30149     0.20379     0.00001     0.00049    -0.00317
  Kinetic    21.58609    21.59324    14.65902     0.00113     0.03473    -0.22547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02674    -0.02813     1.38477    -0.00023    -0.00697     0.04525
  in kB      -0.04284    -0.04507     2.21865    -0.00036    -0.01117     0.07250
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.037      -0.045       2.219      -0.001      -0.011       0.072

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.697E+00 -.107E+00 0.215E+02   -.951E+00 0.146E+00 -.293E+02   0.189E+00 -.291E-01 0.580E+01   0.130E-03 -.199E-04 -.124E-04
   -.697E+00 0.107E+00 -.215E+02   0.951E+00 -.146E+00 0.293E+02   -.189E+00 0.291E-01 -.580E+01   -.130E-03 0.200E-04 0.127E-04
 -----------------------------------------------------------------------------------------------
   0.237E-07 -.178E-06 -.339E-06   0.000E+00 0.000E+00 0.000E+00   0.350E-08 -.448E-07 -.558E-07   -.206E-07 0.124E-06 0.277E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98866      5.00175      4.65019        -0.065072      0.010016     -2.033033
      5.01134      4.99825      5.34981         0.065072     -0.010016      2.033033
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443738 eV

  energy  without entropy=       -6.72443738  energy(sigma->0) =       -6.72443738
 d Force =-0.3466507E-05[ 0.208E-04,-0.278E-04]  d Energy =-0.6052536E-06-0.286E-05
 d Force = 0.1883771E-06[ 0.352E-03,-0.352E-03]  d Ewald  = 0.1883780E-06-0.950E-12
 


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


    POTLOK:  cpu time      0.1383: real time      0.1383


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.001821
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.13 K)
  nose potential ES     =        -0.007225
  nose kinetic   EPS    =         0.006781
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723060 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1361: real time      1.1377


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




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


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3444: real time      0.3445

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6987034E-06  (-0.1889464E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.61050E-03    rms(broyden)= 0.60501E-03
  rms(prec ) = 0.67891E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471288
  -Hartree energ DENC   =       -28.38053150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681460
  PAW double counting   =        26.91430971      -26.97387485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955317
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443590 eV

  energy without entropy =       -6.72443590  energy(sigma->0) =       -6.72443590


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




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


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8769539E-06  (-0.4465597E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471288
  -Hartree energ DENC   =       -28.38049355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680871
  PAW double counting   =        26.91430940      -26.97387421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958644
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443678 eV

  energy without entropy =       -6.72443678  energy(sigma->0) =       -6.72443678


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3658     alpha+bet : -0.0552

 val. band max:      -10.5547932193   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1606125245   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3941806948
 Fermi energy:       -10.4752866686

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1606      0.00000
      3       0.5303      0.00000
      4       0.9787      0.00000
      5       0.9811      0.00000
      6       1.3593      0.00000
      7       1.3870      0.00000
      8       1.3905      0.00000
      9       1.9681      0.00000
     10       2.2920      0.00000
     11       2.2954      0.00000
     12       2.7093      0.00000
     13       2.7353      0.00000
     14       2.7842      0.00000
     15       2.8603      0.00000
     16       2.8829      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.000
 -4.041  -6.881   0.000  -0.022  -0.001
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.311   0.001
 -0.000  -0.001  -0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.003   0.430   0.017
 -0.392   0.052   0.000  -0.057  -0.002
 -0.003   0.000   0.000  -0.000  -0.000
  0.430  -0.057  -0.000   0.062   0.002
  0.017  -0.002  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0967: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70077    -2.73053    17.84600    -0.00468    -0.12150     0.78884
  Hartree     8.76026     8.75720    10.86308    -0.00047    -0.01225     0.07953
  E(xc)      -6.11947    -6.11980    -5.90566    -0.00005    -0.00130     0.00843
  Local     -16.18317   -16.16387   -29.49370     0.00302     0.07833    -0.50851
  n-local    -5.67716    -5.67552    -6.80122     0.00026     0.00668    -0.04337
  augment     0.30132     0.30149     0.20383     0.00002     0.00058    -0.00376
  Kinetic    21.58310    21.59317    14.66208     0.00159     0.04119    -0.26741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02615    -0.02812     1.38416    -0.00032    -0.00828     0.05376
  in kB      -0.04189    -0.04505     2.21767    -0.00051    -0.01326     0.08614
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.036      -0.045       2.218      -0.001      -0.013       0.086

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.827E+00 -.127E+00 0.215E+02   -.113E+01 0.174E+00 -.293E+02   0.224E+00 -.345E-01 0.580E+01   0.135E-03 -.206E-04 -.121E-04
   -.827E+00 0.127E+00 -.215E+02   0.113E+01 -.174E+00 0.293E+02   -.224E+00 0.345E-01 -.580E+01   -.135E-03 0.208E-04 0.123E-04
 -----------------------------------------------------------------------------------------------
   0.552E-08 -.206E-06 -.275E-06   0.000E+00 0.000E+00 0.000E+00   0.338E-08 -.530E-07 -.452E-07   0.186E-08 0.141E-06 0.230E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98654      5.00207      4.65027        -0.077336      0.011901     -2.032596
      5.01346      4.99793      5.34973         0.077336     -0.011901      2.032595
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443678 eV

  energy  without entropy=       -6.72443678  energy(sigma->0) =       -6.72443678
 d Force =-0.3799651E-05[ 0.228E-04,-0.304E-04]  d Energy =-0.6004431E-06-0.320E-05
 d Force = 0.2362770E-06[ 0.386E-03,-0.385E-03]  d Ewald  = 0.2362839E-06-0.690E-11
 


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


    POTLOK:  cpu time      0.1368: real time      0.1369


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.002010
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.33 K)
  nose potential ES     =        -0.009823
  nose kinetic   EPS    =         0.009188
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723062 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0829: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1316: real time      1.1331


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




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


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7793315E-06  (-0.2100951E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.64398E-03    rms(broyden)= 0.63818E-03
  rms(prec ) = 0.71599E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471259
  -Hartree energ DENC   =       -28.38053192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681488
  PAW double counting   =        26.91445916      -26.97402428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955198
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443512 eV

  energy without entropy =       -6.72443512  energy(sigma->0) =       -6.72443512


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




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


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9728995E-06  (-0.4914781E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471259
  -Hartree energ DENC   =       -28.38049369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680894
  PAW double counting   =        26.91446418      -26.97402899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958555
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443609 eV

  energy without entropy =       -6.72443609  energy(sigma->0) =       -6.72443609


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3661     alpha+bet : -0.0552

 val. band max:      -10.5547927744   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1608743396   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3939184348
 Fermi energy:       -10.4752877455

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1609      0.00000
      3       0.5301      0.00000
      4       0.9787      0.00000
      5       0.9814      0.00000
      6       1.3589      0.00000
      7       1.3867      0.00000
      8       1.3902      0.00000
      9       1.9669      0.00000
     10       2.2915      0.00000
     11       2.2954      0.00000
     12       2.7080      0.00000
     13       2.7352      0.00000
     14       2.7851      0.00000
     15       2.8599      0.00000
     16       2.8827      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.000
 -4.041  -6.881   0.000  -0.022  -0.001
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.311   0.001
 -0.000  -0.001  -0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.003   0.430   0.020
 -0.392   0.052   0.000  -0.057  -0.003
 -0.003   0.000   0.000  -0.000  -0.000
  0.430  -0.057  -0.000   0.062   0.003
  0.020  -0.003  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1358: real time      0.1358
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68982    -2.73027    17.83479    -0.00636    -0.14161     0.91940
  Hartree     8.76138     8.75722    10.86193    -0.00064    -0.01428     0.09268
  E(xc)      -6.11936    -6.11979    -5.90578    -0.00007    -0.00151     0.00981
  Local     -16.19027   -16.16404   -29.48643     0.00410     0.09128    -0.59264
  n-local    -5.67776    -5.67554    -6.80061     0.00035     0.00778    -0.05054
  augment     0.30126     0.30149     0.20388     0.00003     0.00068    -0.00438
  Kinetic    21.57940    21.59308    14.66586     0.00216     0.04800    -0.31159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02542    -0.02809     1.38340    -0.00044    -0.00966     0.06273
  in kB      -0.04072    -0.04501     2.21645    -0.00070    -0.01547     0.10050
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.034      -0.045       2.216      -0.002      -0.015       0.100

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.964E+00 -.149E+00 0.215E+02   -.132E+01 0.203E+00 -.293E+02   0.261E+00 -.402E-01 0.580E+01   0.143E-03 -.216E-04 -.133E-04
   -.964E+00 0.149E+00 -.215E+02   0.132E+01 -.203E+00 0.293E+02   -.261E+00 0.402E-01 -.580E+01   -.143E-03 0.218E-04 0.135E-04
 -----------------------------------------------------------------------------------------------
   0.142E-07 -.247E-06 -.247E-06   0.000E+00 0.000E+00 0.000E+00   0.741E-08 -.635E-07 -.444E-07   0.233E-08 0.165E-06 0.210E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98431      5.00242      4.65036        -0.090260      0.013886     -2.032051
      5.01569      4.99758      5.34964         0.090260     -0.013886      2.032051
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443609 eV

  energy  without entropy=       -6.72443609  energy(sigma->0) =       -6.72443609
 d Force =-0.4216330E-05[ 0.254E-04,-0.338E-04]  d Energy =-0.6833859E-06-0.353E-05
 d Force = 0.2923645E-06[ 0.429E-03,-0.428E-03]  d Ewald  = 0.2923692E-06-0.472E-11
 


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


    POTLOK:  cpu time      0.1371: real time      0.1371


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.002253
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.14 K)
  nose potential ES     =        -0.012814
  nose kinetic   EPS    =         0.011933
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723063 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1323: real time      1.1338


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




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


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1038
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3433: real time      0.3434

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9287427E-06  (-0.2371665E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.68458E-03    rms(broyden)= 0.67843E-03
  rms(prec ) = 0.76100E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471223
  -Hartree energ DENC   =       -28.38053357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681541
  PAW double counting   =        26.91465644      -26.97422156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954957
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443419 eV

  energy without entropy =       -6.72443419  energy(sigma->0) =       -6.72443419


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




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


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0971: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3261: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1105366E-05  (-0.5504712E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.44438E-03    rms(broyden)= 0.44382E-03
  rms(prec ) = 0.50266E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7694
  2.7694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471223
  -Hartree energ DENC   =       -28.38049243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680903
  PAW double counting   =        26.91466730      -26.97423210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958576
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443530 eV

  energy without entropy =       -6.72443530  energy(sigma->0) =       -6.72443530


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




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


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1088: real time      0.1088
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3328: real time      0.3328

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2021808E-05  (-0.5180246E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.37411E-04    rms(broyden)= 0.36987E-04
  rms(prec ) = 0.63572E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8478
  1.0385  2.6571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471223
  -Hartree energ DENC   =       -28.38053389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681434
  PAW double counting   =        26.91490523      -26.97447034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955131
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443732 eV

  energy without entropy =       -6.72443732  energy(sigma->0) =       -6.72443732


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




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


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6970123E-06  (-0.4990248E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471223
  -Hartree energ DENC   =       -28.38052902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681322
  PAW double counting   =        26.91486017      -26.97442525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955580
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443802 eV

  energy without entropy =       -6.72443802  energy(sigma->0) =       -6.72443802


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3666     alpha+bet : -0.0552

 val. band max:      -10.5547778980   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1612686835   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3935092145
 Fermi energy:       -10.4752729751

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1613      0.00000
      3       0.5300      0.00000
      4       0.9783      0.00000
      5       0.9809      0.00000
      6       1.3582      0.00000
      7       1.3867      0.00000
      8       1.3897      0.00000
      9       1.9657      0.00000
     10       2.2913      0.00000
     11       2.2958      0.00000
     12       2.7089      0.00000
     13       2.7346      0.00000
     14       2.7833      0.00000
     15       2.8588      0.00000
     16       2.8827      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.001
 -4.041  -6.881   0.000  -0.022  -0.001
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.311   0.001
 -0.001  -0.001  -0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.003   0.430   0.022
 -0.392   0.052   0.000  -0.057  -0.003
 -0.003   0.000   0.000  -0.000  -0.000
  0.430  -0.057  -0.000   0.062   0.003
  0.022  -0.003  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1420: real time      0.1420
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67635    -2.72995    17.82101    -0.00842    -0.16295     1.05795
  Hartree     8.76274     8.75725    10.86053    -0.00085    -0.01640     0.10647
  E(xc)      -6.11924    -6.11980    -5.90591    -0.00009    -0.00170     0.01105
  Local     -16.19896   -16.16424   -29.47751     0.00543     0.10499    -0.68167
  n-local    -5.67849    -5.67555    -6.79985     0.00046     0.00895    -0.05812
  augment     0.30118     0.30149     0.20395     0.00004     0.00078    -0.00504
  Kinetic    21.57490    21.59296    14.67046     0.00285     0.05512    -0.35788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02448    -0.02809     1.38242    -0.00058    -0.01120     0.07275
  in kB      -0.03922    -0.04501     2.21487    -0.00094    -0.01795     0.11656
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.032      -0.045       2.215      -0.002      -0.018       0.116

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E+01 -.171E+00 0.215E+02   -.151E+01 0.233E+00 -.293E+02   0.300E+00 -.462E-01 0.580E+01   0.138E-04 -.215E-05 0.171E-05
   -.111E+01 0.171E+00 -.215E+02   0.151E+01 -.233E+00 0.293E+02   -.300E+00 0.462E-01 -.580E+01   -.138E-04 0.213E-05 -.173E-05
 -----------------------------------------------------------------------------------------------
   0.648E-09 0.224E-07 0.340E-07   0.000E+00 0.000E+00 0.000E+00   0.583E-09 0.112E-07 -.282E-08   0.900E-09 -.256E-07 -.260E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98194      5.00278      4.65048        -0.104912      0.016136     -2.031338
      5.01806      4.99722      5.34952         0.104912     -0.016136      2.031338
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443802 eV

  energy  without entropy=       -6.72443802  energy(sigma->0) =       -6.72443802
 d Force =-0.2482083E-05[ 0.332E-04,-0.381E-04]  d Energy = 0.1922543E-05-0.440E-05
 d Force = 0.3590290E-06[ 0.484E-03,-0.483E-03]  d Ewald  = 0.3590341E-06-0.514E-11
 


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


    POTLOK:  cpu time      0.1389: real time      0.1390


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.002565
  kin. lattice  EKIN_LAT=         0.000000  (temperature   29.77 K)
  nose potential ES     =        -0.016192
  nose kinetic   EPS    =         0.015000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723065 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0003: real time      0.0024
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0859: real time      0.0859
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0100: real time      0.0101
     LOOP+:  cpu time      1.8031: real time      1.8064


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




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


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3436: real time      0.3437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1584517E-05  (-0.2705003E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448709 magnetization 

 Broyden mixing:
  rms(total) = 0.74726E-03    rms(broyden)= 0.74156E-03
  rms(prec ) = 0.81762E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471179
  -Hartree energ DENC   =       -28.38051835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681205
  PAW double counting   =        26.91478310      -26.97434813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956264
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443574 eV

  energy without entropy =       -6.72443574  energy(sigma->0) =       -6.72443574


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9315370E-06  (-0.6713995E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448709 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471179
  -Hartree energ DENC   =       -28.38040754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679583
  PAW double counting   =        26.91470462      -26.97426895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965883
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443667 eV

  energy without entropy =       -6.72443667  energy(sigma->0) =       -6.72443667


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3653     alpha+bet : -0.0552

 val. band max:      -10.5548294174   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1601585191   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3946708982
 Fermi energy:       -10.4753136864

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1602      0.00000
      3       0.5301      0.00000
      4       0.9788      0.00000
      5       0.9812      0.00000
      6       1.3587      0.00000
      7       1.3886      0.00000
      8       1.3910      0.00000
      9       1.9679      0.00000
     10       2.2938      0.00000
     11       2.2981      0.00000
     12       2.7149      0.00000
     13       2.7351      0.00000
     14       2.7789      0.00000
     15       2.8593      0.00000
     16       2.8844      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.001
 -4.041  -6.881   0.000  -0.022  -0.001
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.311   0.001
 -0.001  -0.001  -0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.004   0.430   0.026
 -0.392   0.052   0.001  -0.057  -0.003
 -0.004   0.001   0.000  -0.001  -0.000
  0.430  -0.057  -0.001   0.062   0.004
  0.026  -0.003  -0.000   0.004   0.000


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


    CHARGE:  cpu time      0.1355: real time      0.1356
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0852: real time      0.0852
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0971: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65983    -2.72955    17.80410    -0.01096    -0.18577     1.20618
  Hartree     8.76446     8.75731    10.85879    -0.00110    -0.01872     0.12153
  E(xc)      -6.11902    -6.11977    -5.90609    -0.00012    -0.00198     0.01284
  Local     -16.20970   -16.16451   -29.46655     0.00706     0.11973    -0.77742
  n-local    -5.67940    -5.67558    -6.79893     0.00060     0.01021    -0.06630
  augment     0.30110     0.30149     0.20403     0.00005     0.00089    -0.00575
  Kinetic    21.56931    21.59285    14.67625     0.00371     0.06292    -0.40857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02335    -0.02803     1.38134    -0.00076    -0.01271     0.08251
  in kB      -0.03741    -0.04490     2.21315    -0.00121    -0.02036     0.13219
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.029      -0.045       2.213      -0.003      -0.020       0.132

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+01 -.195E+00 0.215E+02   -.173E+01 0.266E+00 -.293E+02   0.343E+00 -.528E-01 0.580E+01   0.143E-03 -.219E-04 -.345E-04
   -.127E+01 0.195E+00 -.215E+02   0.173E+01 -.266E+00 0.293E+02   -.343E+00 0.528E-01 -.580E+01   -.143E-03 0.220E-04 0.345E-04
 -----------------------------------------------------------------------------------------------
   0.130E-06 -.469E-07 0.167E-06   0.000E+00 0.000E+00 0.000E+00   0.324E-07 -.131E-07 0.266E-07   -.973E-07 0.456E-07 -.892E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97940      5.00317      4.65062        -0.118675      0.018243     -2.030551
      5.02060      4.99683      5.34938         0.118675     -0.018244      2.030551
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443667 eV

  energy  without entropy=       -6.72443667  energy(sigma->0) =       -6.72443667
 d Force =-0.2988960E-05[ 0.329E-04,-0.389E-04]  d Energy =-0.1349993E-05-0.164E-05
 d Force = 0.4397165E-06[ 0.556E-03,-0.555E-03]  d Ewald  = 0.4397285E-06-0.119E-10
 


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


    POTLOK:  cpu time      0.1400: real time      0.1400


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.002965
  kin. lattice  EKIN_LAT=         0.000000  (temperature   34.41 K)
  nose potential ES     =        -0.019954
  nose kinetic   EPS    =         0.018362
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723064 eV

  maximum distance moved by ions :      0.28E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0888: real time      0.0888
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0107: real time      0.0108
     LOOP+:  cpu time      1.1422: real time      1.1439


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




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


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1128: real time      0.1128
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3538: real time      0.3539

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2221525E-05  (-0.3165323E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.79184E-03    rms(broyden)= 0.78481E-03
  rms(prec ) = 0.87730E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471125
  -Hartree energ DENC   =       -28.38054396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681713
  PAW double counting   =        26.91528777      -26.97485300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953913
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443351 eV

  energy without entropy =       -6.72443351  energy(sigma->0) =       -6.72443351


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1083: real time      0.1083
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3307: real time      0.3308

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1330904E-05  (-0.7544402E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.51560E-03    rms(broyden)= 0.51494E-03
  rms(prec ) = 0.58076E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7806
  2.7806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471125
  -Hartree energ DENC   =       -28.38053959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681642
  PAW double counting   =        26.91544785      -26.97501283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954436
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443484 eV

  energy without entropy =       -6.72443484  energy(sigma->0) =       -6.72443484


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




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


    POTLOK:  cpu time      0.0504: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0316: real time      0.0316
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1157: real time      0.1157
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3435: real time      0.3437

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1804384E-05  (-0.6970630E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.43554E-04    rms(broyden)= 0.43057E-04
  rms(prec ) = 0.69903E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8479
  1.0413  2.6544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471125
  -Hartree energ DENC   =       -28.38052657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681317
  PAW double counting   =        26.91555860      -26.97512363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955590
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443665 eV

  energy without entropy =       -6.72443665  energy(sigma->0) =       -6.72443665


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




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


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7077201E-06  (-0.6099299E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471125
  -Hartree energ DENC   =       -28.38052544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681268
  PAW double counting   =        26.91553092      -26.97509594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955725
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443736 eV

  energy without entropy =       -6.72443736  energy(sigma->0) =       -6.72443736


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3660     alpha+bet : -0.0552

 val. band max:      -10.5547786258   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1607555739   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3940230519
 Fermi energy:       -10.4752704406

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1608      0.00000
      3       0.5299      0.00000
      4       0.9785      0.00000
      5       0.9817      0.00000
      6       1.3586      0.00000
      7       1.3875      0.00000
      8       1.3900      0.00000
      9       1.9656      0.00000
     10       2.2922      0.00000
     11       2.2976      0.00000
     12       2.7100      0.00000
     13       2.7353      0.00000
     14       2.7833      0.00000
     15       2.8587      0.00000
     16       2.8832      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.001
 -4.041  -6.881   0.000  -0.022  -0.001
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.312   0.002
 -0.001  -0.001  -0.000   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.004   0.430   0.029
 -0.392   0.052   0.001  -0.057  -0.004
 -0.004   0.001   0.000  -0.001  -0.000
  0.430  -0.057  -0.001   0.062   0.004
  0.029  -0.004  -0.000   0.004   0.000


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


    CHARGE:  cpu time      0.1489: real time      0.1490
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0964: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63960    -2.72908    17.78338    -0.01406    -0.21033     1.36575
  Hartree     8.76650     8.75734    10.85667    -0.00142    -0.02117     0.13744
  E(xc)      -6.11886    -6.11979    -5.90630    -0.00015    -0.00220     0.01427
  Local     -16.22278   -16.16481   -29.45313     0.00906     0.13552    -0.87999
  n-local    -5.68050    -5.67560    -6.79779     0.00077     0.01156    -0.07503
  augment     0.30100     0.30149     0.20413     0.00006     0.00101    -0.00651
  Kinetic    21.56251    21.59266    14.68314     0.00476     0.07115    -0.46198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02197    -0.02802     1.37984    -0.00097    -0.01446     0.09395
  in kB      -0.03520    -0.04490     2.21075    -0.00156    -0.02317     0.15052
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.025      -0.045       2.211      -0.003      -0.023       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
 -----------------------------------------------------------------------------------------------
   0.143E+01 -.221E+00 0.215E+02   -.196E+01 0.301E+00 -.293E+02   0.387E+00 -.597E-01 0.579E+01   0.174E-04 -.267E-05 0.984E-06
   -.143E+01 0.221E+00 -.215E+02   0.196E+01 -.301E+00 0.293E+02   -.387E+00 0.597E-01 -.579E+01   -.174E-04 0.267E-05 -.996E-06
 -----------------------------------------------------------------------------------------------
   -.105E-07 0.261E-08 0.167E-07   0.000E+00 0.000E+00 0.000E+00   -.806E-08 0.157E-08 0.214E-08   0.140E-07 -.377E-08 -.118E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97666      5.00359      4.65080        -0.135586      0.020841     -2.029489
      5.02334      4.99641      5.34920         0.135586     -0.020841      2.029489
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443736 eV

  energy  without entropy=       -6.72443736  energy(sigma->0) =       -6.72443736
 d Force =-0.3215935E-05[ 0.444E-04,-0.508E-04]  d Energy = 0.6899461E-06-0.391E-05
 d Force = 0.5375672E-06[ 0.646E-03,-0.645E-03]  d Ewald  = 0.5375850E-06-0.178E-10
 


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


    POTLOK:  cpu time      0.1377: real time      0.1377


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.003478
  kin. lattice  EKIN_LAT=         0.000000  (temperature   40.36 K)
  nose potential ES     =        -0.024092
  nose kinetic   EPS    =         0.021989
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723063 eV

  maximum distance moved by ions :      0.30E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0885: real time      0.0885
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      1.8349: real time      1.8367


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




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


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1077: real time      0.1078
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3450: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3001961E-05  (-0.3718295E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448707 magnetization 

 Broyden mixing:
  rms(total) = 0.87624E-03    rms(broyden)= 0.86956E-03
  rms(prec ) = 0.95907E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471059
  -Hartree energ DENC   =       -28.38051777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681259
  PAW double counting   =        26.91547309      -26.97503810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956048
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443365 eV

  energy without entropy =       -6.72443365  energy(sigma->0) =       -6.72443365


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




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


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0262: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1015: real time      0.1015
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3207: real time      0.3208

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1513237E-05  (-0.9208091E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.57046E-03    rms(broyden)= 0.56980E-03
  rms(prec ) = 0.63212E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7629
  2.7629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471059
  -Hartree energ DENC   =       -28.38038481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679304
  PAW double counting   =        26.91545413      -26.97501826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10967628
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443516 eV

  energy without entropy =       -6.72443516  energy(sigma->0) =       -6.72443516


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




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


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1033
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3223: real time      0.3225

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1892924E-05  (-0.7487982E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.41776E-04    rms(broyden)= 0.41198E-04
  rms(prec ) = 0.65776E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8402
  1.0367  2.6436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471059
  -Hartree energ DENC   =       -28.38053454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681454
  PAW double counting   =        26.91620285      -26.97576802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954890
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443705 eV

  energy without entropy =       -6.72443705  energy(sigma->0) =       -6.72443705


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




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


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5506997E-06  (-0.5186251E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471059
  -Hartree energ DENC   =       -28.38052418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681261
  PAW double counting   =        26.91609898      -26.97566405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955798
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443760 eV

  energy without entropy =       -6.72443760  energy(sigma->0) =       -6.72443760


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3654     alpha+bet : -0.0552

 val. band max:      -10.5547789886   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1602821621   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3944968264
 Fermi energy:       -10.4752653775

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1603      0.00000
      3       0.5300      0.00000
      4       0.9786      0.00000
      5       0.9818      0.00000
      6       1.3586      0.00000
      7       1.3885      0.00000
      8       1.3905      0.00000
      9       1.9664      0.00000
     10       2.2934      0.00000
     11       2.2991      0.00000
     12       2.7131      0.00000
     13       2.7356      0.00000
     14       2.7809      0.00000
     15       2.8586      0.00000
     16       2.8841      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.001
 -4.041  -6.881   0.000  -0.022  -0.002
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.312   0.002
 -0.001  -0.002  -0.000   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.005   0.430   0.032
 -0.392   0.052   0.001  -0.057  -0.004
 -0.005   0.001   0.000  -0.001  -0.000
  0.430  -0.057  -0.001   0.062   0.005
  0.032  -0.004  -0.000   0.005   0.000


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


    CHARGE:  cpu time      0.1395: real time      0.1395
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0857: real time      0.0857
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0974: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.61475    -2.72849    17.75794    -0.01787    -0.23697     1.53884
  Hartree     8.76904     8.75740    10.85407    -0.00180    -0.02385     0.15485
  E(xc)      -6.11860    -6.11978    -5.90656    -0.00019    -0.00248     0.01608
  Local     -16.23887   -16.16519   -29.43665     0.01151     0.15268    -0.99151
  n-local    -5.68186    -5.67563    -6.79640     0.00098     0.01302    -0.08454
  augment     0.30088     0.30149     0.20425     0.00008     0.00114    -0.00733
  Kinetic    21.55413    21.59246    14.69170     0.00604     0.08015    -0.52051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02028    -0.02798     1.37810    -0.00124    -0.01630     0.10589
  in kB      -0.03249    -0.04483     2.20795    -0.00198    -0.02611     0.16965
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.021      -0.045       2.208      -0.004      -0.026       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
 -----------------------------------------------------------------------------------------------
   0.162E+01 -.249E+00 0.214E+02   -.221E+01 0.340E+00 -.293E+02   0.437E+00 -.673E-01 0.579E+01   0.196E-04 -.301E-05 0.233E-05
   -.162E+01 0.249E+00 -.214E+02   0.221E+01 -.340E+00 0.293E+02   -.437E+00 0.673E-01 -.579E+01   -.196E-04 0.301E-05 -.232E-05
 -----------------------------------------------------------------------------------------------
   -.180E-08 0.387E-09 -.136E-07   0.000E+00 0.000E+00 0.000E+00   -.110E-08 0.126E-09 0.389E-08   0.516E-09 0.193E-09 0.106E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97368      5.00405      4.65101        -0.152886      0.023492     -2.028239
      5.02632      4.99595      5.34899         0.152886     -0.023492      2.028239
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443760 eV

  energy  without entropy=       -6.72443760  energy(sigma->0) =       -6.72443760
 d Force =-0.4067244E-06[ 0.525E-04,-0.534E-04]  d Energy = 0.2471800E-06-0.654E-06
 d Force = 0.6584712E-06[ 0.764E-03,-0.763E-03]  d Ewald  = 0.6584931E-06-0.219E-10
 


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


    POTLOK:  cpu time      0.1386: real time      0.1386


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.004141
  kin. lattice  EKIN_LAT=         0.000000  (temperature   48.05 K)
  nose potential ES     =        -0.028598
  nose kinetic   EPS    =         0.025837
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723058 eV

  maximum distance moved by ions :      0.33E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0874: real time      0.0874
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      1.7865: real time      1.7883


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




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


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0474: real time      0.0475
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1085: real time      0.1085
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3462: real time      0.3463

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4293044E-05  (-0.4458324E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448706 magnetization 

 Broyden mixing:
  rms(total) = 0.96412E-03    rms(broyden)= 0.95674E-03
  rms(prec ) = 0.10554E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470978
  -Hartree energ DENC   =       -28.38051054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681192
  PAW double counting   =        26.91593978      -26.97550472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956541
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443276 eV

  energy without entropy =       -6.72443276  energy(sigma->0) =       -6.72443276


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




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


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1093: real time      0.1093
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3291

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1557953E-05  (-0.1002123E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.62308E-03    rms(broyden)= 0.62238E-03
  rms(prec ) = 0.69052E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7487
  2.7487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470978
  -Hartree energ DENC   =       -28.38041637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679785
  PAW double counting   =        26.91617867      -26.97574280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964787
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443432 eV

  energy without entropy =       -6.72443432  energy(sigma->0) =       -6.72443432


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




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


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1010: real time      0.1010
    MIXING:  cpu time      0.0955: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3212: real time      0.3213

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2293252E-05  (-0.8899555E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.44351E-04    rms(broyden)= 0.43728E-04
  rms(prec ) = 0.71074E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8427
  1.0423  2.6432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470978
  -Hartree energ DENC   =       -28.38051677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681194
  PAW double counting   =        26.91681402      -26.97637906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956295
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443661 eV

  energy without entropy =       -6.72443661  energy(sigma->0) =       -6.72443661


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




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


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0276: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5873453E-06  (-0.6249614E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470978
  -Hartree energ DENC   =       -28.38051546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681139
  PAW double counting   =        26.91673134      -26.97629634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956434
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443720 eV

  energy without entropy =       -6.72443720  energy(sigma->0) =       -6.72443720


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3654     alpha+bet : -0.0552

 val. band max:      -10.5547821689   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1602550360   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3945271329
 Fermi energy:       -10.4752695478

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1603      0.00000
      3       0.5299      0.00000
      4       0.9786      0.00000
      5       0.9823      0.00000
      6       1.3587      0.00000
      7       1.3885      0.00000
      8       1.3903      0.00000
      9       1.9657      0.00000
     10       2.2933      0.00000
     11       2.2996      0.00000
     12       2.7124      0.00000
     13       2.7359      0.00000
     14       2.7817      0.00000
     15       2.8585      0.00000
     16       2.8840      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.001
 -4.041  -6.881   0.000  -0.022  -0.002
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.312   0.002
 -0.001  -0.002  -0.000   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.006   0.429   0.036
 -0.392   0.052   0.001  -0.057  -0.005
 -0.006   0.001   0.000  -0.001  -0.000
  0.429  -0.057  -0.001   0.062   0.005
  0.036  -0.005  -0.000   0.005   0.000


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


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0145: real time      0.0145
    STRESS:  cpu time      0.0867: real time      0.0867
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0959: real time      0.0959
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.58415    -2.72776    17.72662    -0.02256    -0.26605     1.72784
  Hartree     8.77218     8.75748    10.85086    -0.00227    -0.02677     0.17387
  E(xc)      -6.11828    -6.11977    -5.90689    -0.00024    -0.00278     0.01805
  Local     -16.25870   -16.16566   -29.41636     0.01454     0.17142    -1.11328
  n-local    -5.68353    -5.67566    -6.79468     0.00124     0.01462    -0.09492
  augment     0.30073     0.30149     0.20439     0.00011     0.00128    -0.00823
  Kinetic    21.54383    21.59222    14.70226     0.00763     0.08999    -0.58443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01818    -0.02792     1.37595    -0.00156    -0.01830     0.11890
  in kB      -0.02912    -0.04474     2.20452    -0.00249    -0.02932     0.19050
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.72 kB
  Total+kin.    -0.015      -0.044       2.205      -0.005      -0.029       0.189

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+01 -.280E+00 0.214E+02   -.248E+01 0.382E+00 -.292E+02   0.491E+00 -.756E-01 0.578E+01   0.215E-04 -.333E-05 -.177E-06
   -.182E+01 0.280E+00 -.214E+02   0.248E+01 -.382E+00 0.292E+02   -.491E+00 0.756E-01 -.578E+01   -.215E-04 0.332E-05 0.198E-06
 -----------------------------------------------------------------------------------------------
   -.144E-07 0.515E-08 -.268E-07   0.000E+00 0.000E+00 0.000E+00   -.729E-08 0.281E-08 0.860E-09   0.144E-07 -.542E-08 0.217E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97043      5.00455      4.65128        -0.171827      0.026394     -2.026685
      5.02957      4.99545      5.34872         0.171827     -0.026394      2.026685
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443720 eV

  energy  without entropy=       -6.72443720  energy(sigma->0) =       -6.72443720
 d Force =-0.3281900E-06[ 0.632E-04,-0.638E-04]  d Energy =-0.4051934E-06 0.770E-07
 d Force = 0.8085145E-06[ 0.916E-03,-0.914E-03]  d Ewald  = 0.8085478E-06-0.334E-10
 


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


    POTLOK:  cpu time      0.1357: real time      0.1358


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.005000
  kin. lattice  EKIN_LAT=         0.000000  (temperature   58.02 K)
  nose potential ES     =        -0.033462
  nose kinetic   EPS    =         0.029849
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723050 eV

  maximum distance moved by ions :      0.36E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7858: real time      1.7878


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




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


    POTLOK:  cpu time      0.0675: real time      0.0675
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0949: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time      0.3404: real time      0.3405

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5276327E-05  (-0.5417583E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448703 magnetization 

 Broyden mixing:
  rms(total) = 0.10605E-02    rms(broyden)= 0.10524E-02
  rms(prec ) = 0.11612E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470879
  -Hartree energ DENC   =       -28.38051549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681323
  PAW double counting   =        26.91659779      -26.97616275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955933
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443133 eV

  energy without entropy =       -6.72443133  energy(sigma->0) =       -6.72443133


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




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


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1013: real time      0.1013
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3224: real time      0.3224

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1891309E-05  (-0.1285299E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.68786E-03    rms(broyden)= 0.68708E-03
  rms(prec ) = 0.76227E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7529
  2.7529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470879
  -Hartree energ DENC   =       -28.38036141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679038
  PAW double counting   =        26.91677320      -26.97633704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10969357
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443323 eV

  energy without entropy =       -6.72443323  energy(sigma->0) =       -6.72443323


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




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


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0276: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3236: real time      0.3238

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2920275E-05  (-0.1085738E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.48819E-04    rms(broyden)= 0.48113E-04
  rms(prec ) = 0.78227E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8409
  1.0370  2.6449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470879
  -Hartree energ DENC   =       -28.38052669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681389
  PAW double counting   =        26.91774912      -26.97731422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955345
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443615 eV

  energy without entropy =       -6.72443615  energy(sigma->0) =       -6.72443615


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




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


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6727324E-06  (-0.7581846E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470879
  -Hartree energ DENC   =       -28.38052028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681248
  PAW double counting   =        26.91762653      -26.97719155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955922
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443682 eV

  energy without entropy =       -6.72443682  energy(sigma->0) =       -6.72443682


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3658     alpha+bet : -0.0552

 val. band max:      -10.5547796080   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1606326788   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3941469292
 Fermi energy:       -10.4752711244

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1606      0.00000
      3       0.5296      0.00000
      4       0.9785      0.00000
      5       0.9827      0.00000
      6       1.3584      0.00000
      7       1.3880      0.00000
      8       1.3896      0.00000
      9       1.9641      0.00000
     10       2.2926      0.00000
     11       2.2996      0.00000
     12       2.7107      0.00000
     13       2.7358      0.00000
     14       2.7831      0.00000
     15       2.8580      0.00000
     16       2.8833      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.001
 -4.041  -6.881   0.000  -0.022  -0.002
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.312   0.002
 -0.001  -0.002  -0.000   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.006   0.429   0.041
 -0.392   0.052   0.001  -0.057  -0.005
 -0.006   0.001   0.000  -0.001  -0.000
  0.429  -0.057  -0.001   0.062   0.006
  0.041  -0.005  -0.000   0.006   0.001


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


    CHARGE:  cpu time      0.1332: real time      0.1332
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0145: real time      0.0145
    STRESS:  cpu time      0.0865: real time      0.0865
    FORHAR:  cpu time      0.0122: real time      0.0122
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.54632    -2.72687    17.68789    -0.02836    -0.29799     1.93548
  Hartree     8.77605     8.75757    10.84690    -0.00285    -0.02999     0.19476
  E(xc)      -6.11789    -6.11977    -5.90729    -0.00030    -0.00311     0.02022
  Local     -16.28321   -16.16624   -29.39126     0.01827     0.19200    -1.24707
  n-local    -5.68560    -5.67571    -6.79256     0.00156     0.01637    -0.10633
  augment     0.30055     0.30149     0.20458     0.00014     0.00143    -0.00922
  Kinetic    21.53108    21.59192    14.71531     0.00959     0.10079    -0.65466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01559    -0.02786     1.37330    -0.00195    -0.02050     0.13319
  in kB      -0.02498    -0.04464     2.20027    -0.00313    -0.03284     0.21340
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.    -0.008      -0.044       2.200      -0.006      -0.033       0.212

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.204E+01 -.314E+00 0.214E+02   -.278E+01 0.428E+00 -.292E+02   0.550E+00 -.848E-01 0.578E+01   0.239E-04 -.371E-05 0.995E-06
   -.204E+01 0.314E+00 -.214E+02   0.278E+01 -.428E+00 0.292E+02   -.550E+00 0.848E-01 -.578E+01   -.239E-04 0.371E-05 -.999E-06
 -----------------------------------------------------------------------------------------------
   0.365E-09 -.334E-09 0.517E-08   0.000E+00 0.000E+00 0.000E+00   0.139E-09 -.221E-09 0.614E-09   -.152E-08 0.788E-09 -.414E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96685      5.00510      4.65161        -0.192695      0.029591     -2.024767
      5.03315      4.99490      5.34839         0.192695     -0.029591      2.024767
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443682 eV

  energy  without entropy=       -6.72443682  energy(sigma->0) =       -6.72443682
 d Force =-0.1587375E-06[ 0.770E-04,-0.774E-04]  d Energy =-0.3793558E-06 0.221E-06
 d Force = 0.9960415E-06[ 0.111E-02,-0.111E-02]  d Ewald  = 0.9960933E-06-0.518E-10
 


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


    POTLOK:  cpu time      0.1362: real time      0.1362


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.006118
  kin. lattice  EKIN_LAT=         0.000000  (temperature   71.00 K)
  nose potential ES     =        -0.038667
  nose kinetic   EPS    =         0.033948
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723038 eV

  maximum distance moved by ions :      0.40E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7750: real time      1.7768


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




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


    POTLOK:  cpu time      0.0689: real time      0.0693
    SETDIJ:  cpu time      0.0474: real time      0.0475
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1120
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3520: real time      0.3525

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6350203E-05  (-0.6670314E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448702 magnetization 

 Broyden mixing:
  rms(total) = 0.11766E-02    rms(broyden)= 0.11676E-02
  rms(prec ) = 0.12883E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470756
  -Hartree energ DENC   =       -28.38051334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681365
  PAW double counting   =        26.91743342      -26.97699833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955918
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442980 eV

  energy without entropy =       -6.72442980  energy(sigma->0) =       -6.72442980


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




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


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1121: real time      0.1122
    MIXING:  cpu time      0.0902: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3282

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2643269E-05  (-0.1593597E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.76342E-03    rms(broyden)= 0.76255E-03
  rms(prec ) = 0.84598E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7524
  2.7524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470756
  -Hartree energ DENC   =       -28.38033786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678767
  PAW double counting   =        26.91769608      -26.97725971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10971261
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443244 eV

  energy without entropy =       -6.72443244  energy(sigma->0) =       -6.72443244


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




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


    POTLOK:  cpu time      0.0517: real time      0.0517
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1131: real time      0.1131
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3386: real time      0.3386

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3387707E-05  (-0.1335979E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.53993E-04    rms(broyden)= 0.53204E-04
  rms(prec ) = 0.86765E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8404
  1.0356  2.6453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470756
  -Hartree energ DENC   =       -28.38053324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681526
  PAW double counting   =        26.91894845      -26.97851357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954671
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443583 eV

  energy without entropy =       -6.72443583  energy(sigma->0) =       -6.72443583


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




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


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0282: real time      0.0282
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1270: real time      0.1271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7827596E-06  (-0.9470220E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470756
  -Hartree energ DENC   =       -28.38052430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681341
  PAW double counting   =        26.91879595      -26.97836097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955469
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443661 eV

  energy without entropy =       -6.72443661  energy(sigma->0) =       -6.72443661


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3665     alpha+bet : -0.0552

 val. band max:      -10.5547773462   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1611786956   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3935986506
 Fermi energy:       -10.4752742791

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1612      0.00000
      3       0.5293      0.00000
      4       0.9784      0.00000
      5       0.9832      0.00000
      6       1.3579      0.00000
      7       1.3873      0.00000
      8       1.3888      0.00000
      9       1.9620      0.00000
     10       2.2917      0.00000
     11       2.2996      0.00000
     12       2.7086      0.00000
     13       2.7356      0.00000
     14       2.7845      0.00000
     15       2.8572      0.00000
     16       2.8824      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.001
 -4.041  -6.881   0.000  -0.022  -0.002
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.312   0.003
 -0.001  -0.002  -0.000   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.007   0.428   0.046
 -0.392   0.052   0.001  -0.057  -0.006
 -0.007   0.001   0.000  -0.001  -0.000
  0.428  -0.057  -0.001   0.062   0.007
  0.046  -0.006  -0.000   0.007   0.001


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


    CHARGE:  cpu time      0.1498: real time      0.1498
    FORLOC:  cpu time      0.0127: real time      0.0127
    FORNL :  cpu time      0.0138: real time      0.0138
    STRESS:  cpu time      0.0867: real time      0.0867
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0985: real time      0.0993
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.49934    -2.72575    17.63980    -0.03556    -0.33326     2.16490
  Hartree     8.78086     8.75768    10.84197    -0.00358    -0.03354     0.21785
  E(xc)      -6.11740    -6.11975    -5.90779    -0.00037    -0.00348     0.02262
  Local     -16.31365   -16.16696   -29.36010     0.02291     0.21473    -1.39489
  n-local    -5.68818    -5.67577    -6.78993     0.00195     0.01831    -0.11893
  augment     0.30033     0.30148     0.20480     0.00018     0.00160    -0.01031
  Kinetic    21.51524    21.59154    14.73152     0.01203     0.11272    -0.73226
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01238    -0.02779     1.37000    -0.00244    -0.02293     0.14899
  in kB      -0.01983    -0.04452     2.19499    -0.00391    -0.03673     0.23870
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     0.001      -0.044       2.195      -0.007      -0.036       0.237

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.228E+01 -.351E+00 0.214E+02   -.311E+01 0.479E+00 -.292E+02   0.616E+00 -.949E-01 0.577E+01   0.265E-04 -.413E-05 0.154E-05
   -.228E+01 0.351E+00 -.214E+02   0.311E+01 -.479E+00 0.292E+02   -.616E+00 0.949E-01 -.577E+01   -.265E-04 0.413E-05 -.156E-05
 -----------------------------------------------------------------------------------------------
   0.572E-08 -.223E-08 0.227E-07   0.000E+00 0.000E+00 0.000E+00   0.196E-08 -.967E-09 0.259E-08   -.710E-08 0.287E-08 -.175E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96287      5.00572      4.65202        -0.215822      0.033135     -2.022381
      5.03713      4.99428      5.34798         0.215822     -0.033135      2.022381
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443661 eV

  energy  without entropy=       -6.72443661  energy(sigma->0) =       -6.72443661
 d Force = 0.7664322E-07[ 0.951E-04,-0.950E-04]  d Energy =-0.2092009E-06 0.286E-06
 d Force = 0.1231770E-05[ 0.137E-02,-0.137E-02]  d Ewald  = 0.1231852E-05-0.819E-10
 


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


    POTLOK:  cpu time      0.1399: real time      0.1399


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.007582
  kin. lattice  EKIN_LAT=         0.000000  (temperature   87.98 K)
  nose potential ES     =        -0.044198
  nose kinetic   EPS    =         0.038030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723023 eV

  maximum distance moved by ions :      0.45E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0974: real time      0.0974
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      1.8471: real time      1.8501


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




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


    POTLOK:  cpu time      0.0687: real time      0.0689
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1077: real time      0.1078
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3474

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7821631E-05  (-0.8313810E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448701 magnetization 

 Broyden mixing:
  rms(total) = 0.13139E-02    rms(broyden)= 0.13039E-02
  rms(prec ) = 0.14387E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470610
  -Hartree energ DENC   =       -28.38051350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681455
  PAW double counting   =        26.91855719      -26.97812206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955672
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442801 eV

  energy without entropy =       -6.72442801  energy(sigma->0) =       -6.72442801


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




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


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1128: real time      0.1128
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3365: real time      0.3367

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3548941E-05  (-0.1978721E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.85219E-03    rms(broyden)= 0.85121E-03
  rms(prec ) = 0.94432E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7512
  2.7512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470610
  -Hartree energ DENC   =       -28.38032529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678665
  PAW double counting   =        26.91898892      -26.97855234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10972202
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443155 eV

  energy without entropy =       -6.72443155  energy(sigma->0) =       -6.72443155


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




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


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0275: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1150: real time      0.1150
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3393: real time      0.3394

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4017884E-05  (-0.1666205E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.60113E-04    rms(broyden)= 0.59230E-04
  rms(prec ) = 0.96893E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8404
  1.0353  2.6455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470610
  -Hartree energ DENC   =       -28.38053947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681656
  PAW double counting   =        26.92053872      -26.98010384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443557 eV

  energy without entropy =       -6.72443557  energy(sigma->0) =       -6.72443557


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




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


    POTLOK:  cpu time      0.0516: real time      0.0516
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1273: real time      0.1274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9947573E-06  (-0.1160270E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470610
  -Hartree energ DENC   =       -28.38052916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681443
  PAW double counting   =        26.92035535      -26.97992035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954937
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443657 eV

  energy without entropy =       -6.72443657  energy(sigma->0) =       -6.72443657


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3673     alpha+bet : -0.0552

 val. band max:      -10.5547746830   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1618409645   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3929337185
 Fermi energy:       -10.4752780926

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1618      0.00000
      3       0.5290      0.00000
      4       0.9781      0.00000
      5       0.9838      0.00000
      6       1.3573      0.00000
      7       1.3863      0.00000
      8       1.3879      0.00000
      9       1.9595      0.00000
     10       2.2906      0.00000
     11       2.2996      0.00000
     12       2.7062      0.00000
     13       2.7353      0.00000
     14       2.7861      0.00000
     15       2.8563      0.00000
     16       2.8813      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.001
 -4.041  -6.881   0.000  -0.022  -0.003
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.312   0.003
 -0.001  -0.003  -0.000   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.008   0.428   0.051
 -0.392   0.052   0.001  -0.057  -0.007
 -0.008   0.001   0.000  -0.001  -0.000
  0.428  -0.057  -0.001   0.062   0.007
  0.051  -0.007  -0.000   0.007   0.001


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


    CHARGE:  cpu time      0.1456: real time      0.1457
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.44069    -2.72437    17.57976    -0.04455    -0.37242     2.41966
  Hartree     8.78687     8.75782    10.83583    -0.00448    -0.03748     0.24348
  E(xc)      -6.11679    -6.11974    -5.90842    -0.00047    -0.00389     0.02528
  Local     -16.35165   -16.16785   -29.32121     0.02870     0.23996    -1.55903
  n-local    -5.69139    -5.67585    -6.78665     0.00244     0.02046    -0.13293
  augment     0.30006     0.30146     0.20508     0.00022     0.00178    -0.01152
  Kinetic    21.49548    21.59108    14.75175     0.01507     0.12597    -0.81843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00836    -0.02770     1.36589    -0.00306    -0.02562     0.16652
  in kB      -0.01340    -0.04438     2.18839    -0.00490    -0.04105     0.26679
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     0.013      -0.044       2.189      -0.009      -0.041       0.264

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.255E+01 -.393E+00 0.213E+02   -.348E+01 0.536E+00 -.291E+02   0.689E+00 -.106E+00 0.576E+01   0.296E-04 -.462E-05 0.191E-05
   -.255E+01 0.393E+00 -.213E+02   0.348E+01 -.536E+00 0.291E+02   -.689E+00 0.106E+00 -.576E+01   -.296E-04 0.463E-05 -.193E-05
 -----------------------------------------------------------------------------------------------
   0.651E-08 -.277E-08 0.271E-07   0.000E+00 0.000E+00 0.000E+00   0.198E-08 -.117E-08 0.314E-08   -.770E-08 0.341E-08 -.209E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95844      5.00640      4.65254        -0.241594      0.037090     -2.019394
      5.04156      4.99360      5.34746         0.241594     -0.037090      2.019394
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443657 eV

  energy  without entropy=       -6.72443657  energy(sigma->0) =       -6.72443657
 d Force = 0.3187249E-06[ 0.119E-03,-0.118E-03]  d Energy =-0.4280764E-07 0.362E-06
 d Force = 0.1455946E-05[ 0.171E-02,-0.171E-02]  d Ewald  = 0.1456057E-05-0.111E-09
 


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


    POTLOK:  cpu time      0.1388: real time      0.1389


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.009505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  110.31 K)
  nose potential ES     =        -0.050028
  nose kinetic   EPS    =         0.041957
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723003 eV

  maximum distance moved by ions :      0.51E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0873: real time      0.0874
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.8312: real time      1.8335


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




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


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1093: real time      0.1094
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3477: real time      0.3479

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9834039E-05  (-0.1047830E-02)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448699 magnetization 

 Broyden mixing:
  rms(total) = 0.14754E-02    rms(broyden)= 0.14642E-02
  rms(prec ) = 0.16157E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470419
  -Hartree energ DENC   =       -28.38051510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681586
  PAW double counting   =        26.92006615      -26.97963097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955229
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442574 eV

  energy without entropy =       -6.72442574  energy(sigma->0) =       -6.72442574


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




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


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.0966: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3325: real time      0.3326

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4627067E-05  (-0.2485556E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.95658E-03    rms(broyden)= 0.95549E-03
  rms(prec ) = 0.10600E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7499
  2.7499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470419
  -Hartree energ DENC   =       -28.38030957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678531
  PAW double counting   =        26.92072186      -26.98028503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10973355
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443037 eV

  energy without entropy =       -6.72443037  energy(sigma->0) =       -6.72443037


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




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


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1137: real time      0.1138
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3363: real time      0.3365

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5044546E-05  (-0.2098602E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.67263E-04    rms(broyden)= 0.66267E-04
  rms(prec ) = 0.10883E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8402
  1.0348  2.6457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470419
  -Hartree energ DENC   =       -28.38054812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681828
  PAW double counting   =        26.92266304      -26.98222816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953108
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443541 eV

  energy without entropy =       -6.72443541  energy(sigma->0) =       -6.72443541


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




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


    POTLOK:  cpu time      0.0515: real time      0.0515
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1100: real time      0.1100
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3342: real time      0.3343

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1195615E-05  (-0.1453689E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.38982E-04    rms(broyden)= 0.38907E-04
  rms(prec ) = 0.78553E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2202
  1.0116  3.1424  2.5064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470419
  -Hartree energ DENC   =       -28.38053564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681571
  PAW double counting   =        26.92243854      -26.98200352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954232
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443661 eV

  energy without entropy =       -6.72443661  energy(sigma->0) =       -6.72443661


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




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


    POTLOK:  cpu time      0.0521: real time      0.0521
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1096: real time      0.1096
    MIXING:  cpu time      0.0993: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time      0.3361: real time      0.3362

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2084123E-05  (-0.7475432E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.10147E-04    rms(broyden)= 0.10133E-04
  rms(prec ) = 0.23447E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0671
  3.3206  2.6484  1.0002  1.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470419
  -Hartree energ DENC   =       -28.38051527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681141
  PAW double counting   =        26.92208368      -26.98164844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956069
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443869 eV

  energy without entropy =       -6.72443869  energy(sigma->0) =       -6.72443869


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




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


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1086: real time      0.1087
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3338: real time      0.3340

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1206185E-05  (-0.2166960E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.84396E-05    rms(broyden)= 0.84390E-05
  rms(prec ) = 0.13002E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3644
  4.4173  2.9093  2.5410  1.0096  0.9448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470419
  -Hartree energ DENC   =       -28.38051348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681049
  PAW double counting   =        26.92210704      -26.98167183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956273
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443990 eV

  energy without entropy =       -6.72443990  energy(sigma->0) =       -6.72443990


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




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


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1300: real time      0.1300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5192094E-06  (-0.6766676E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470419
  -Hartree energ DENC   =       -28.38051464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681041
  PAW double counting   =        26.92219053      -26.98175538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956196
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444042 eV

  energy without entropy =       -6.72444042  energy(sigma->0) =       -6.72444042


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3654     alpha+bet : -0.0552

 val. band max:      -10.5547809786   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1603977804   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3943831982
 Fermi energy:       -10.4752479391

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1604      0.00000
      3       0.5299      0.00000
      4       0.9782      0.00000
      5       0.9805      0.00000
      6       1.3551      0.00000
      7       1.3900      0.00000
      8       1.3926      0.00000
      9       1.9653      0.00000
     10       2.2963      0.00000
     11       2.3044      0.00000
     12       2.7251      0.00000
     13       2.7339      0.00000
     14       2.7679      0.00000
     15       2.8541      0.00000
     16       2.8874      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.001
 -4.041  -6.881   0.000  -0.022  -0.003
  0.000   0.000  -0.336  -0.000  -0.000
 -0.011  -0.022  -0.000  -0.312   0.003
 -0.001  -0.003  -0.000   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.009   0.427   0.057
 -0.392   0.052   0.001  -0.056  -0.008
 -0.009   0.001   0.000  -0.001  -0.000
  0.427  -0.056  -0.001   0.061   0.008
  0.057  -0.008  -0.000   0.008   0.001


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


    CHARGE:  cpu time      0.1384: real time      0.1384
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.1005: real time      0.1005
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.36710    -2.72263    17.50443    -0.05582    -0.41608     2.70374
  Hartree     8.79438     8.75800    10.82812    -0.00562    -0.04186     0.27202
  E(xc)      -6.11602    -6.11972    -5.90920    -0.00058    -0.00435     0.02825
  Local     -16.39930   -16.16897   -29.27242     0.03596     0.26808    -1.74201
  n-local    -5.69542    -5.67594    -6.78252     0.00306     0.02286    -0.14854
  augment     0.29973     0.30145     0.20544     0.00028     0.00199    -0.01287
  Kinetic    21.47072    21.59049    14.77708     0.01887     0.14070    -0.91432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00326    -0.02758     1.36067    -0.00384    -0.02866     0.18628
  in kB      -0.00523    -0.04419     2.18004    -0.00615    -0.04592     0.29845
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     0.028      -0.043       2.181      -0.011      -0.045       0.294

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.286E+01 -.440E+00 0.213E+02   -.390E+01 0.600E+00 -.291E+02   0.772E+00 -.119E+00 0.575E+01   -.999E-06 0.133E-06 0.283E-05
   -.286E+01 0.440E+00 -.213E+02   0.390E+01 -.600E+00 0.291E+02   -.772E+00 0.119E+00 -.575E+01   0.998E-06 -.132E-06 -.284E-05
 -----------------------------------------------------------------------------------------------
   0.185E-08 -.147E-08 0.787E-08   0.000E+00 0.000E+00 0.000E+00   0.284E-09 -.367E-09 0.945E-09   -.108E-08 0.658E-09 -.773E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95348      5.00716      4.65318        -0.270484      0.041534     -2.015641
      5.04652      4.99284      5.34682         0.270484     -0.041534      2.015641
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444042 eV

  energy  without entropy=       -6.72444042  energy(sigma->0) =       -6.72444042
 d Force = 0.6365378E-06[ 0.150E-03,-0.149E-03]  d Energy = 0.3847950E-05-0.321E-05
 d Force = 0.1905522E-05[ 0.215E-02,-0.215E-02]  d Ewald  = 0.1905711E-05-0.189E-09
 


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


    POTLOK:  cpu time      0.1404: real time      0.1404


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.012042
  kin. lattice  EKIN_LAT=         0.000000  (temperature  139.74 K)
  nose potential ES     =        -0.056127
  nose kinetic   EPS    =         0.045546
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722979 eV

  maximum distance moved by ions :      0.57E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.398 BETA=-1.426
    WAVPRE:  cpu time      0.0877: real time      0.0878
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      2.8280: real time      2.8304


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




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


    POTLOK:  cpu time      0.0685: real time      0.0687
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1094: real time      0.1094
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3543: real time      0.3544

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5018765E-05  (-0.6390357E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.22772E-04    rms(broyden)= 0.22688E-04
  rms(prec ) = 0.52482E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470181
  -Hartree energ DENC   =       -28.38047983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680945
  PAW double counting   =        26.92494806      -26.98451282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958798
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443488 eV

  energy without entropy =       -6.72443488  energy(sigma->0) =       -6.72443488


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




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


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1040
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3279: real time      0.3281

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1627960E-05  (-0.1972992E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.16183E-04    rms(broyden)= 0.16177E-04
  rms(prec ) = 0.41794E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7129
  2.7129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470181
  -Hartree energ DENC   =       -28.38050125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681151
  PAW double counting   =        26.92492530      -26.98449013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957018
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443651 eV

  energy without entropy =       -6.72443651  energy(sigma->0) =       -6.72443651


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




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


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1055: real time      0.1055
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3291

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3993231E-05  (-0.1173071E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.60119E-05    rms(broyden)= 0.60114E-05
  rms(prec ) = 0.13424E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6703
  1.5880  3.7525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470181
  -Hartree energ DENC   =       -28.38053535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681383
  PAW double counting   =        26.92482767      -26.98439249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954240
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444050 eV

  energy without entropy =       -6.72444050  energy(sigma->0) =       -6.72444050


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




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


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1302: real time      0.1303

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7460364E-06  (-0.9743282E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470181
  -Hartree energ DENC   =       -28.38052254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681144
  PAW double counting   =        26.92481493      -26.98437969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955362
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444124 eV

  energy without entropy =       -6.72444124  energy(sigma->0) =       -6.72444124


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3664     alpha+bet : -0.0552

 val. band max:      -10.5547768110   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1616682742   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3931085368
 Fermi energy:       -10.4752972800

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1617      0.00000
      3       0.5306      0.00000
      4       0.9758      0.00000
      5       0.9775      0.00000
      6       1.3615      0.00000
      7       1.3817      0.00000
      8       1.3919      0.00000
      9       1.9844      0.00000
     10       2.2826      0.00000
     11       2.2946      0.00000
     12       2.7321      0.00000
     13       2.7327      0.00000
     14       2.7582      0.00000
     15       2.8631      0.00000
     16       2.8784      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.002
 -4.041  -6.881   0.001  -0.022  -0.003
  0.000   0.001  -0.336  -0.001  -0.000
 -0.011  -0.022  -0.001  -0.312   0.004
 -0.002  -0.003  -0.000   0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.010   0.426   0.064
 -0.392   0.052   0.001  -0.056  -0.008
 -0.010   0.001   0.000  -0.001  -0.000
  0.426  -0.056  -0.001   0.061   0.009
  0.064  -0.008  -0.000   0.009   0.001


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


    CHARGE:  cpu time      0.1414: real time      0.1414
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0986: real time      0.0986
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.27434    -2.72044    17.40947    -0.07002    -0.46489     3.02150
  Hartree     8.80388     8.75822    10.81841    -0.00705    -0.04677     0.30399
  E(xc)      -6.11506    -6.11970    -5.91019    -0.00073    -0.00486     0.03157
  Local     -16.45940   -16.17039   -29.21090     0.04511     0.29953    -1.94673
  n-local    -5.70050    -5.67606    -6.77732     0.00384     0.02554    -0.16599
  augment     0.29931     0.30143     0.20588     0.00034     0.00222    -0.01439
  Kinetic    21.43948    21.58975    14.80906     0.02368     0.15721    -1.02177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00312    -0.02743     1.35415    -0.00482    -0.03203     0.20817
  in kB       0.00500    -0.04395     2.16958    -0.00773    -0.05131     0.33353
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     0.047      -0.043       2.170      -0.014      -0.050       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
 -----------------------------------------------------------------------------------------------
   0.320E+01 -.493E+00 0.213E+02   -.437E+01 0.672E+00 -.290E+02   0.864E+00 -.133E+00 0.574E+01   -.230E-05 0.384E-06 0.152E-05
   -.320E+01 0.493E+00 -.213E+02   0.437E+01 -.672E+00 0.290E+02   -.864E+00 0.133E+00 -.574E+01   0.230E-05 -.384E-06 -.152E-05
 -----------------------------------------------------------------------------------------------
   -.165E-08 0.782E-09 -.235E-08   0.000E+00 0.000E+00 0.000E+00   -.662E-09 0.295E-09 -.922E-10   0.159E-08 -.271E-09 0.635E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94789      5.00802      4.65399        -0.302965      0.046539     -2.010904
      5.05211      4.99198      5.34601         0.302965     -0.046539      2.010904
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444124 eV

  energy  without entropy=       -6.72444124  energy(sigma->0) =       -6.72444124
 d Force = 0.8714683E-06[ 0.191E-03,-0.189E-03]  d Energy = 0.8292530E-06 0.422E-07
 d Force = 0.2382059E-05[ 0.274E-02,-0.274E-02]  d Ewald  = 0.2382362E-05-0.303E-09
 


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


    POTLOK:  cpu time      0.1390: real time      0.1390


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.015389
  kin. lattice  EKIN_LAT=         0.000000  (temperature  178.59 K)
  nose potential ES     =        -0.062452
  nose kinetic   EPS    =         0.048560
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722944 eV

  maximum distance moved by ions :      0.65E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.413 BETA=-1.444
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.8145: real time      1.8164


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




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


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1045
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3491: real time      0.3493

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1707340E-05  (-0.9942221E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.14575E-04    rms(broyden)= 0.14544E-04
  rms(prec ) = 0.32960E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469883
  -Hartree energ DENC   =       -28.38052337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681295
  PAW double counting   =        26.92819564      -26.98776024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954903
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443879 eV

  energy without entropy =       -6.72443879  energy(sigma->0) =       -6.72443879


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




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


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1297: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9294029E-06  (-0.4623040E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469883
  -Hartree energ DENC   =       -28.38056831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681915
  PAW double counting   =        26.92831339      -26.98787827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951093
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443972 eV

  energy without entropy =       -6.72443972  energy(sigma->0) =       -6.72443972


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3682     alpha+bet : -0.0552

 val. band max:      -10.5547554668   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1630158918   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3917395750
 Fermi energy:       -10.4753187374

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1630      0.00000
      3       0.5268      0.00000
      4       0.9778      0.00000
      5       0.9862      0.00000
      6       1.3669      0.00000
      7       1.3733      0.00000
      8       1.3856      0.00000
      9       1.9738      0.00000
     10       2.2818      0.00000
     11       2.2903      0.00000
     12       2.7096      0.00000
     13       2.7365      0.00000
     14       2.7830      0.00000
     15       2.8573      0.00000
     16       2.8712      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.002
 -4.041  -6.881   0.001  -0.022  -0.004
  0.000   0.001  -0.336  -0.001  -0.000
 -0.011  -0.022  -0.001  -0.312   0.004
 -0.002  -0.004  -0.000   0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.011   0.425   0.072
 -0.392   0.052   0.001  -0.056  -0.010
 -0.011   0.001   0.000  -0.002  -0.000
  0.425  -0.056  -0.002   0.061   0.010
  0.072  -0.010  -0.000   0.010   0.002


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


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.15691    -2.71766    17.28926    -0.08800    -0.51956     3.37748
  Hartree     8.81590     8.75851    10.80611    -0.00885    -0.05227     0.33981
  E(xc)      -6.11384    -6.11968    -5.91145    -0.00092    -0.00543     0.03528
  Local     -16.53548   -16.17219   -29.13303     0.05670     0.33475    -2.17610
  n-local    -5.70693    -5.67621    -6.77075     0.00483     0.02854    -0.18555
  augment     0.29876     0.30142     0.20644     0.00042     0.00248    -0.01608
  Kinetic    21.39992    21.58882    14.84956     0.02976     0.17571    -1.14220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01117    -0.02724     1.34589    -0.00607    -0.03579     0.23264
  in kB       0.01790    -0.04365     2.15636    -0.00972    -0.05734     0.37273
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     0.071      -0.042       2.158      -0.018      -0.056       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
 -----------------------------------------------------------------------------------------------
   0.359E+01 -.552E+00 0.212E+02   -.490E+01 0.754E+00 -.289E+02   0.969E+00 -.149E+00 0.572E+01   -.139E-04 0.225E-05 0.780E-05
   -.359E+01 0.552E+00 -.212E+02   0.490E+01 -.754E+00 0.289E+02   -.969E+00 0.149E+00 -.572E+01   0.139E-04 -.223E-05 -.786E-05
 -----------------------------------------------------------------------------------------------
   0.264E-07 -.173E-07 0.620E-07   0.000E+00 0.000E+00 0.000E+00   0.839E-08 -.431E-08 0.106E-07   0.438E-08 0.218E-07 -.531E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94157      5.00899      4.65503        -0.339651      0.052193     -2.004882
      5.05843      4.99101      5.34497         0.339651     -0.052193      2.004882
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443972 eV

  energy  without entropy=       -6.72443972  energy(sigma->0) =       -6.72443972
 d Force = 0.8988326E-06[ 0.244E-03,-0.242E-03]  d Energy =-0.1523973E-05 0.242E-05
 d Force = 0.2983162E-05[ 0.351E-02,-0.351E-02]  d Ewald  = 0.2983647E-05-0.485E-09
 


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


    POTLOK:  cpu time      0.1370: real time      0.1370


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.019797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.73 K)
  nose potential ES     =        -0.068948
  nose kinetic   EPS    =         0.050693
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722899 eV

  maximum distance moved by ions :      0.73E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.423 BETA=-1.459
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1415: real time      1.1430


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




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


    POTLOK:  cpu time      0.0689: real time      0.0690
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3435

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3512120E-05  (-0.1986672E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.23540E-04    rms(broyden)= 0.23452E-04
  rms(prec ) = 0.53441E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469510
  -Hartree energ DENC   =       -28.38060190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682714
  PAW double counting   =        26.93239747      -26.99196232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947721
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443528 eV

  energy without entropy =       -6.72443528  energy(sigma->0) =       -6.72443528


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3309: real time      0.3310

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1820168E-05  (-0.1166345E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.14975E-04    rms(broyden)= 0.14967E-04
  rms(prec ) = 0.40892E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9846
  0.9846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469510
  -Hartree energ DENC   =       -28.38048791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680932
  PAW double counting   =        26.93223878      -26.99180298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957584
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443710 eV

  energy without entropy =       -6.72443710  energy(sigma->0) =       -6.72443710


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2011958E-05  (-0.1602668E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.98610E-05    rms(broyden)= 0.98602E-05
  rms(prec ) = 0.29176E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2238
  0.9846  3.4629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469510
  -Hartree energ DENC   =       -28.38051323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681203
  PAW double counting   =        26.93236956      -26.99193401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955499
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443911 eV

  energy without entropy =       -6.72443911  energy(sigma->0) =       -6.72443911


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3328: real time      0.3329

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3216019E-05  (-0.8763418E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.47900E-05    rms(broyden)= 0.47899E-05
  rms(prec ) = 0.67258E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4062
  4.1799  1.0287  2.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469510
  -Hartree energ DENC   =       -28.38055000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681596
  PAW double counting   =        26.93254729      -26.99211220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952491
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444233 eV

  energy without entropy =       -6.72444233  energy(sigma->0) =       -6.72444233


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1290: real time      0.1292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2071364E-06  (-0.1367830E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469510
  -Hartree energ DENC   =       -28.38051291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681034
  PAW double counting   =        26.93240485      -26.99196944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955690
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444253 eV

  energy without entropy =       -6.72444253  energy(sigma->0) =       -6.72444253


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3641     alpha+bet : -0.0552

 val. band max:      -10.5547784495   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1595208334   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3952576161
 Fermi energy:       -10.4752506204

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1595      0.00000
      3       0.5291      0.00000
      4       0.9785      0.00000
      5       0.9813      0.00000
      6       1.3611      0.00000
      7       1.3892      0.00000
      8       1.3921      0.00000
      9       1.9700      0.00000
     10       2.2990      0.00000
     11       2.3016      0.00000
     12       2.7266      0.00000
     13       2.7331      0.00000
     14       2.7670      0.00000
     15       2.8624      0.00000
     16       2.8865      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.002
 -4.041  -6.881   0.001  -0.022  -0.004
  0.000   0.001  -0.336  -0.001  -0.000
 -0.011  -0.022  -0.001  -0.312   0.005
 -0.002  -0.004  -0.000   0.005  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.012   0.423   0.081
 -0.392   0.052   0.002  -0.056  -0.011
 -0.012   0.002   0.000  -0.002  -0.000
  0.423  -0.056  -0.002   0.060   0.012
  0.081  -0.011  -0.000   0.012   0.002


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


    CHARGE:  cpu time      0.1349: real time      0.1349
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0987: real time      0.0987
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.00781    -2.71414    17.13665    -0.11083    -0.58078     3.77612
  Hartree     8.83115     8.75886    10.79048    -0.01115    -0.05843     0.37991
  E(xc)      -6.11228    -6.11963    -5.91303    -0.00116    -0.00607     0.03946
  Local     -16.63207   -16.17446   -29.03415     0.07141     0.37419    -2.43293
  n-local    -5.71509    -5.67640    -6.76239     0.00608     0.03191    -0.20744
  augment     0.29805     0.30140     0.20716     0.00052     0.00277    -0.01798
  Kinetic    21.34969    21.58763    14.90096     0.03748     0.19640    -1.27696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02139    -0.02699     1.33542    -0.00765    -0.04001     0.26016
  in kB       0.03428    -0.04325     2.13958    -0.01226    -0.06410     0.41682
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     0.102      -0.042       2.142      -0.023      -0.062       0.404

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.403E+01 -.620E+00 0.211E+02   -.550E+01 0.846E+00 -.288E+02   0.109E+01 -.167E+00 0.570E+01   0.103E-05 -.164E-06 0.147E-05
   -.403E+01 0.620E+00 -.211E+02   0.550E+01 -.846E+00 0.288E+02   -.109E+01 0.167E+00 -.570E+01   -.103E-05 0.165E-06 -.147E-05
 -----------------------------------------------------------------------------------------------
   0.289E-08 0.250E-09 -.200E-08   0.000E+00 0.000E+00 0.000E+00   0.155E-08 0.519E-10 -.680E-09   -.641E-09 0.503E-09 -.122E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93442      5.01009      4.65635        -0.381115      0.058566     -1.997235
      5.06558      4.98991      5.34365         0.381115     -0.058566      1.997235
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444253 eV

  energy  without entropy=       -6.72444253  energy(sigma->0) =       -6.72444253
 d Force = 0.4328114E-06[ 0.314E-03,-0.313E-03]  d Energy = 0.2813759E-05-0.238E-05
 d Force = 0.3735480E-05[ 0.453E-02,-0.453E-02]  d Ewald  = 0.3726429E-05 0.905E-08
 


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


    POTLOK:  cpu time      0.1373: real time      0.1373


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.025560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.61 K)
  nose potential ES     =        -0.075543
  nose kinetic   EPS    =         0.051575
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722850 eV

  maximum distance moved by ions :      0.84E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.428 BETA=-1.467
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.1268: real time      2.1287


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3445: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1005018E-04  (-0.3226816E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.24717E-04    rms(broyden)= 0.24583E-04
  rms(prec ) = 0.62733E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469044
  -Hartree energ DENC   =       -28.38038235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679901
  PAW double counting   =        26.93680760      -26.99637159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966182
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443228 eV

  energy without entropy =       -6.72443228  energy(sigma->0) =       -6.72443228


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0485: real time      0.0487
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3303: real time      0.3306

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2532774E-05  (-0.9710856E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.16475E-04    rms(broyden)= 0.16464E-04
  rms(prec ) = 0.49214E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3191
  1.3191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469044
  -Hartree energ DENC   =       -28.38049584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681373
  PAW double counting   =        26.93699331      -26.99655792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956495
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443481 eV

  energy without entropy =       -6.72443481  energy(sigma->0) =       -6.72443481


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3947284E-05  (-0.5545260E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.89975E-05    rms(broyden)= 0.89964E-05
  rms(prec ) = 0.27897E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7770
  1.0884  4.4655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469044
  -Hartree energ DENC   =       -28.38052575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681480
  PAW double counting   =        26.93695150      -26.99651620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953998
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443876 eV

  energy without entropy =       -6.72443876  energy(sigma->0) =       -6.72443876


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3305: real time      0.3306

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2964867E-05  (-0.9336937E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.29223E-05    rms(broyden)= 0.29221E-05
  rms(prec ) = 0.58940E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6980
  4.9318  1.0435  2.1185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469044
  -Hartree energ DENC   =       -28.38053103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681306
  PAW double counting   =        26.93688266      -26.99644724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953603
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444172 eV

  energy without entropy =       -6.72444172  energy(sigma->0) =       -6.72444172


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2456905E-06  (-0.2246026E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469044
  -Hartree energ DENC   =       -28.38050837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680991
  PAW double counting   =        26.93690093      -26.99646540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955589
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444197 eV

  energy without entropy =       -6.72444197  energy(sigma->0) =       -6.72444197


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3652     alpha+bet : -0.0552

 val. band max:      -10.5547779464   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1603433444   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3944346020
 Fermi energy:       -10.4752381759

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1603      0.00000
      3       0.5305      0.00000
      4       0.9772      0.00000
      5       0.9782      0.00000
      6       1.3553      0.00000
      7       1.3910      0.00000
      8       1.3924      0.00000
      9       1.9781      0.00000
     10       2.2935      0.00000
     11       2.2982      0.00000
     12       2.7326      0.00000
     13       2.7344      0.00000
     14       2.7583      0.00000
     15       2.8554      0.00000
     16       2.8886      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.002
 -4.041  -6.881   0.001  -0.022  -0.005
  0.000   0.001  -0.336  -0.001  -0.000
 -0.011  -0.022  -0.001  -0.313   0.005
 -0.002  -0.005  -0.000   0.005  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.014   0.421   0.091
 -0.392   0.052   0.002  -0.056  -0.012
 -0.014   0.002   0.000  -0.002  -0.000
  0.421  -0.056  -0.002   0.060   0.013
  0.091  -0.012  -0.000   0.013   0.003


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


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0990: real time      0.0990
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.81831    -2.70967    16.94267    -0.13983    -0.64912     4.22119
  Hartree     8.85055     8.75932    10.77063    -0.01407    -0.06531     0.42469
  E(xc)      -6.11031    -6.11958    -5.91505    -0.00146    -0.00678     0.04411
  Local     -16.75483   -16.17736   -28.90849     0.09009     0.41822    -2.71969
  n-local    -5.72546    -5.67664    -6.75177     0.00768     0.03566    -0.23189
  augment     0.29714     0.30138     0.20807     0.00065     0.00309    -0.02011
  Kinetic    21.28585    21.58612    14.96630     0.04728     0.21951    -1.42748
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03438    -0.02668     1.32210    -0.00966    -0.04472     0.29083
  in kB       0.05508    -0.04274     2.11825    -0.01547    -0.07165     0.46595
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.142      -0.041       2.122      -0.029      -0.069       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
 -----------------------------------------------------------------------------------------------
   0.453E+01 -.696E+00 0.210E+02   -.618E+01 0.950E+00 -.287E+02   0.122E+01 -.188E+00 0.567E+01   -.362E-06 0.562E-07 0.130E-05
   -.453E+01 0.696E+00 -.210E+02   0.618E+01 -.950E+00 0.287E+02   -.122E+01 0.188E+00 -.567E+01   0.344E-06 -.566E-07 -.133E-05
 -----------------------------------------------------------------------------------------------
   0.718E-09 0.948E-10 0.323E-07   0.000E+00 0.000E+00 0.000E+00   -.303E-09 0.330E-10 0.169E-08   -.180E-07 -.385E-09 -.313E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92633      5.01133      4.65803        -0.428083      0.065753     -1.987453
      5.07367      4.98867      5.34197         0.428083     -0.065753      1.987453
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444197 eV

  energy  without entropy=       -6.72444197  energy(sigma->0) =       -6.72444197
 d Force =-0.5148015E-06[ 0.405E-03,-0.406E-03]  d Energy =-0.5667012E-06 0.519E-07
 d Force = 0.4664051E-05[ 0.586E-02,-0.585E-02]  d Ewald  = 0.4665316E-05-0.127E-08
 


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


    POTLOK:  cpu time      0.1369: real time      0.1370


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.033000
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.95 K)
  nose potential ES     =        -0.082141
  nose kinetic   EPS    =         0.050786
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722796 eV

  maximum distance moved by ions :      0.95E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.426 BETA=-1.467
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      2.1224: real time      2.1244


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0675
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3476: real time      0.3477

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3541619E-05  (-0.2854396E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.12471E-04    rms(broyden)= 0.11779E-04
  rms(prec ) = 0.25285E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468465
  -Hartree energ DENC   =       -28.38054546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681684
  PAW double counting   =        26.94102982      -27.00059443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443818 eV

  energy without entropy =       -6.72443818  energy(sigma->0) =       -6.72443818


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7267128E-06  (-0.2449902E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468465
  -Hartree energ DENC   =       -28.38054503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681638
  PAW double counting   =        26.94101923      -27.00058380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951676
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443891 eV

  energy without entropy =       -6.72443891  energy(sigma->0) =       -6.72443891


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3676     alpha+bet : -0.0552

 val. band max:      -10.5547583813   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1622197506   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3925386307
 Fermi energy:       -10.4753188279

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1622      0.00000
      3       0.5265      0.00000
      4       0.9783      0.00000
      5       0.9864      0.00000
      6       1.3657      0.00000
      7       1.3772      0.00000
      8       1.3851      0.00000
      9       1.9754      0.00000
     10       2.2798      0.00000
     11       2.2914      0.00000
     12       2.7153      0.00000
     13       2.7360      0.00000
     14       2.7788      0.00000
     15       2.8616      0.00000
     16       2.8716      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000  -0.011  -0.003
 -4.041  -6.881   0.001  -0.022  -0.005
  0.000   0.001  -0.336  -0.001  -0.000
 -0.011  -0.022  -0.001  -0.313   0.006
 -0.003  -0.005  -0.000   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.016   0.418   0.102
 -0.392   0.052   0.002  -0.055  -0.013
 -0.016   0.002   0.000  -0.002  -0.001
  0.418  -0.055  -0.002   0.059   0.014
  0.102  -0.013  -0.001   0.014   0.003


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


    CHARGE:  cpu time      0.1361: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0971: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.57780    -2.70399    16.69648    -0.17664    -0.72492     4.71497
  Hartree     8.87516     8.75990    10.74543    -0.01777    -0.07293     0.47437
  E(xc)      -6.10781    -6.11953    -5.91762    -0.00185    -0.00757     0.04926
  Local     -16.91064   -16.18103   -28.74900     0.11381     0.46706    -3.03783
  n-local    -5.73862    -5.67694    -6.73830     0.00970     0.03982    -0.25901
  augment     0.29595     0.30134     0.20922     0.00083     0.00345    -0.02246
  Kinetic    21.20483    21.58421    15.04923     0.05973     0.24515    -1.59449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05081    -0.02629     1.30519    -0.01220    -0.04994     0.32481
  in kB       0.08141    -0.04212     2.09115    -0.01954    -0.08002     0.52041
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =      0.75 kB
  Total+kin.     0.192      -0.040       2.097      -0.037      -0.076       0.494

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.509E+01 -.782E+00 0.209E+02   -.694E+01 0.107E+01 -.285E+02   0.137E+01 -.211E+00 0.564E+01   -.698E-05 0.118E-05 0.682E-05
   -.509E+01 0.782E+00 -.209E+02   0.694E+01 -.107E+01 0.285E+02   -.137E+01 0.211E+00 -.564E+01   0.692E-05 -.119E-05 -.685E-05
 -----------------------------------------------------------------------------------------------
   0.924E-07 0.100E-07 0.406E-07   0.000E+00 0.000E+00 0.000E+00   0.320E-07 0.534E-08 -.484E-08   -.633E-07 -.362E-08 -.289E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91720      5.01273      4.66017        -0.481198      0.073860     -1.974961
      5.08280      4.98727      5.33983         0.481199     -0.073860      1.974961
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443891 eV

  energy  without entropy=       -6.72443891  energy(sigma->0) =       -6.72443891
 d Force =-0.9346553E-06[ 0.523E-03,-0.524E-03]  d Energy =-0.3060597E-05 0.213E-05
 d Force = 0.5784543E-05[ 0.756E-02,-0.754E-02]  d Ewald  = 0.5786562E-05-0.202E-08
 


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


    POTLOK:  cpu time      0.1372: real time      0.1372


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.042400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  492.03 K)
  nose potential ES     =        -0.088618
  nose kinetic   EPS    =         0.047909
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722748 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.413 BETA=-1.457
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1369: real time      1.1384


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0689
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3493: real time      0.3494

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1721646E-06  (-0.5351238E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448703 magnetization 

 Broyden mixing:
  rms(total) = 0.24695E-04    rms(broyden)= 0.23779E-04
  rms(prec ) = 0.36946E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467756
  -Hartree energ DENC   =       -28.38047265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680658
  PAW double counting   =        26.94296995      -27.00253376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957212
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443801 eV

  energy without entropy =       -6.72443801  energy(sigma->0) =       -6.72443801


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6227996E-06  (-0.6303008E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448703 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467756
  -Hartree energ DENC   =       -28.38027800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677778
  PAW double counting   =        26.94267035      -27.00223316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10973959
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443863 eV

  energy without entropy =       -6.72443863  energy(sigma->0) =       -6.72443863


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3712     alpha+bet : -0.0552

 val. band max:      -10.5548697953   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655730422   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3892967530
 Fermi energy:       -10.4754393209

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1656      0.00000
      3       0.5235      0.00000
      4       0.9766      0.00000
      5       0.9891      0.00000
      6       1.3612      0.00000
      7       1.3738      0.00000
      8       1.3840      0.00000
      9       1.9556      0.00000
     10       2.2866      0.00000
     11       2.2884      0.00000
     12       2.7026      0.00000
     13       2.7314      0.00000
     14       2.7837      0.00000
     15       2.8571      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
 -2.344  -4.041   0.000  -0.011  -0.003
 -4.041  -6.881   0.001  -0.021  -0.006
  0.000   0.001  -0.336  -0.001  -0.000
 -0.011  -0.021  -0.001  -0.313   0.006
 -0.003  -0.006  -0.000   0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.018   0.415   0.115
 -0.392   0.052   0.002  -0.055  -0.015
 -0.018   0.002   0.000  -0.002  -0.001
  0.415  -0.055  -0.002   0.058   0.016
  0.115  -0.015  -0.001   0.016   0.004


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


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.27408    -2.69683    16.38558    -0.22312    -0.80810     5.25694
  Hartree     8.90627     8.76066    10.71364    -0.02245    -0.08130     0.52890
  E(xc)      -6.10461    -6.11941    -5.92081    -0.00233    -0.00844     0.05493
  Local     -17.10742   -16.18569   -28.54763     0.14375     0.52066    -3.38702
  n-local    -5.75526    -5.67734    -6.72130     0.01225     0.04439    -0.28878
  augment     0.29449     0.30130     0.21069     0.00106     0.00384    -0.02504
  Kinetic    21.10259    21.58186    15.15400     0.07544     0.27328    -1.77776
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07173    -0.02570     1.28391    -0.01539    -0.05568     0.36217
  in kB       0.11493    -0.04118     2.05705    -0.02466    -0.08920     0.58025
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =      0.76 kB
  Total+kin.     0.255      -0.038       2.067      -0.046      -0.083       0.543

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.572E+01 -.879E+00 0.207E+02   -.780E+01 0.120E+01 -.283E+02   0.154E+01 -.237E+00 0.559E+01   -.195E-04 0.303E-05 -.541E-04
   -.572E+01 0.879E+00 -.207E+02   0.780E+01 -.120E+01 0.283E+02   -.154E+01 0.237E+00 -.559E+01   0.196E-04 -.306E-05 0.542E-04
 -----------------------------------------------------------------------------------------------
   -.144E-06 0.816E-07 -.192E-06   0.000E+00 0.000E+00 0.000E+00   -.625E-07 0.227E-07 0.259E-07   0.124E-06 -.360E-07 0.137E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90693      5.01431      4.66290        -0.540938      0.082997     -1.959055
      5.09307      4.98569      5.33710         0.540938     -0.082997      1.959055
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443863 eV

  energy  without entropy=       -6.72443863  energy(sigma->0) =       -6.72443863
 d Force =-0.4093379E-07[ 0.671E-03,-0.671E-03]  d Energy =-0.2760777E-06 0.235E-06
 d Force = 0.7089568E-05[ 0.968E-02,-0.966E-02]  d Ewald  = 0.7092733E-05-0.316E-08
 


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


    POTLOK:  cpu time      0.1368: real time      0.1368


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.053891
  kin. lattice  EKIN_LAT=         0.000000  (temperature  625.37 K)
  nose potential ES     =        -0.094821
  nose kinetic   EPS    =         0.042641
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722728 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.389 BETA=-1.434
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1376: real time      1.1391


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0681
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3478: real time      0.3481

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8070025E-06  (-0.8516257E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448727 magnetization 

 Broyden mixing:
  rms(total) = 0.55990E-04    rms(broyden)= 0.55295E-04
  rms(prec ) = 0.74501E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466901
  -Hartree energ DENC   =       -28.37999366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42673841
  PAW double counting   =        26.94167345      -27.00123469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10997777
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443881 eV

  energy without entropy =       -6.72443881  energy(sigma->0) =       -6.72443881


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0265: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8710488E-06  (-0.3664679E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448727 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466901
  -Hartree energ DENC   =       -28.38035771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679151
  PAW double counting   =        26.94244474      -27.00200828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966539
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443969 eV

  energy without entropy =       -6.72443969  energy(sigma->0) =       -6.72443969


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3757     alpha+bet : -0.0552

 val. band max:      -10.5548326972   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697418538   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3850908434
 Fermi energy:       -10.4754200303

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1697      0.00000
      3       0.5206      0.00000
      4       0.9748      0.00000
      5       0.9909      0.00000
      6       1.3555      0.00000
      7       1.3686      0.00000
      8       1.3811      0.00000
      9       1.9451      0.00000
     10       2.2820      0.00000
     11       2.2845      0.00000
     12       2.6940      0.00000
     13       2.7279      0.00000
     14       2.7860      0.00000
     15       2.8514      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
 -2.344  -4.041   0.001  -0.011  -0.003
 -4.041  -6.881   0.001  -0.021  -0.007
  0.001   0.001  -0.336  -0.001  -0.000
 -0.011  -0.021  -0.001  -0.314   0.007
 -0.003  -0.007  -0.000   0.007  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.020   0.411   0.129
 -0.392   0.052   0.003  -0.054  -0.017
 -0.020   0.003   0.000  -0.003  -0.001
  0.411  -0.054  -0.003   0.057   0.018
  0.129  -0.017  -0.001   0.018   0.006


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


    CHARGE:  cpu time      0.1376: real time      0.1377
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.89415    -2.68787    15.99669    -0.28124    -0.89792     5.84225
  Hartree     8.94514     8.76157    10.67384    -0.02830    -0.09034     0.58778
  E(xc)      -6.10067    -6.11934    -5.92487    -0.00294    -0.00938     0.06104
  Local     -17.35354   -16.19147   -28.29570     0.18120     0.57852    -3.76413
  n-local    -5.77605    -5.67782    -6.70002     0.01544     0.04933    -0.32093
  augment     0.29272     0.30125     0.21255     0.00135     0.00427    -0.02783
  Kinetic    20.97462    21.57885    15.28498     0.09510     0.30365    -1.97568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09782    -0.02508     1.25720    -0.01938    -0.06187     0.40250
  in kB       0.15672    -0.04018     2.01426    -0.03106    -0.09912     0.64487
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      0.77 kB
  Total+kin.     0.330      -0.036       2.030      -0.058      -0.091       0.593

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.642E+01 -.987E+00 0.205E+02   -.876E+01 0.135E+01 -.280E+02   0.173E+01 -.267E+00 0.553E+01   -.191E-04 0.309E-05 -.378E-04
   -.642E+01 0.987E+00 -.205E+02   0.876E+01 -.135E+01 0.280E+02   -.173E+01 0.267E+00 -.553E+01   0.191E-04 -.302E-05 0.377E-04
 -----------------------------------------------------------------------------------------------
   0.124E-06 -.428E-07 0.267E-07   0.000E+00 0.000E+00 0.000E+00   0.332E-07 -.915E-08 0.102E-09   -.774E-07 0.678E-07 -.413E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89550      5.01606      4.66635        -0.607500      0.093216     -1.938989
      5.10450      4.98394      5.33365         0.607500     -0.093216      1.938989
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443969 eV

  energy  without entropy=       -6.72443969  energy(sigma->0) =       -6.72443969
 d Force = 0.2632968E-05[ 0.851E-03,-0.845E-03]  d Energy = 0.1055252E-05 0.158E-05
 d Force = 0.8529569E-05[ 0.122E-01,-0.122E-01]  d Ewald  = 0.8544303E-05-0.147E-07
 


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


    POTLOK:  cpu time      0.1397: real time      0.1397


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.067261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  780.53 K)
  nose potential ES     =        -0.100559
  nose kinetic   EPS    =         0.034980
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722758 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.352 BETA=-1.395
    WAVPRE:  cpu time      0.0913: real time      0.0914
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0106
     LOOP+:  cpu time      1.1496: real time      1.1514


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1088: real time      0.1088
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3499: real time      0.3499

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5677089E-05  (-0.1043084E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.57361E-04    rms(broyden)= 0.55994E-04
  rms(prec ) = 0.67555E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465901
  -Hartree energ DENC   =       -28.38087944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686897
  PAW double counting   =        26.94034329      -26.99991054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10921222
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444449 eV

  energy without entropy =       -6.72444449  energy(sigma->0) =       -6.72444449


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3883243E-06  (-0.3759986E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465901
  -Hartree energ DENC   =       -28.38066219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683632
  PAW double counting   =        26.93977490      -26.99934031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939904
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444488 eV

  energy without entropy =       -6.72444488  energy(sigma->0) =       -6.72444488


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3738     alpha+bet : -0.0552

 val. band max:      -10.5546995213   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1684035336   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3862959877
 Fermi energy:       -10.4752619300

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1684      0.00000
      3       0.5235      0.00000
      4       0.9751      0.00000
      5       0.9863      0.00000
      6       1.3560      0.00000
      7       1.3676      0.00000
      8       1.3865      0.00000
      9       1.9545      0.00000
     10       2.2835      0.00000
     11       2.2867      0.00000
     12       2.7084      0.00000
     13       2.7288      0.00000
     14       2.7747      0.00000
     15       2.8513      0.00000
     16       2.8714      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.010  -0.004
 -4.041  -6.881   0.001  -0.021  -0.007
  0.001   0.001  -0.336  -0.001  -0.000
 -0.010  -0.021  -0.001  -0.314   0.008
 -0.004  -0.007  -0.000   0.008  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.022   0.405   0.144
 -0.392   0.052   0.003  -0.054  -0.019
 -0.022   0.003   0.000  -0.003  -0.001
  0.405  -0.054  -0.003   0.055   0.020
  0.144  -0.019  -0.001   0.020   0.007


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


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.42606    -2.67683    15.51755    -0.35283    -0.99269     6.46011
  Hartree     8.99301     8.76266    10.62476    -0.03550    -0.09987     0.64993
  E(xc)      -6.09585    -6.11927    -5.92990    -0.00369    -0.01037     0.06749
  Local     -17.65675   -16.19860   -27.98522     0.22732     0.63958    -4.16217
  n-local    -5.80164    -5.67839    -6.67376     0.01937     0.05453    -0.35486
  augment     0.29055     0.30119     0.21485     0.00168     0.00473    -0.03077
  Kinetic    20.81681    21.57498    15.44626     0.11930     0.33569    -2.18457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12981    -0.02453     1.22427    -0.02433    -0.06840     0.44517
  in kB       0.20797    -0.03930     1.96150    -0.03898    -0.10959     0.71324
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =      0.79 kB
  Total+kin.     0.417      -0.034       1.986      -0.071      -0.099       0.642

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.719E+01 -.111E+01 0.202E+02   -.981E+01 0.151E+01 -.276E+02   0.194E+01 -.298E+00 0.546E+01   0.109E-04 -.146E-05 0.425E-04
   -.719E+01 0.111E+01 -.202E+02   0.981E+01 -.151E+01 0.276E+02   -.194E+01 0.298E+00 -.546E+01   -.112E-04 0.137E-05 -.426E-04
 -----------------------------------------------------------------------------------------------
   0.224E-06 0.319E-07 0.172E-06   0.000E+00 0.000E+00 0.000E+00   0.623E-07 -.707E-08 0.133E-08   -.256E-06 -.913E-07 -.780E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88294      5.01799      4.67065        -0.680543      0.104476     -1.914228
      5.11706      4.98201      5.32935         0.680543     -0.104476      1.914228
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444488 eV

  energy  without entropy=       -6.72444488  energy(sigma->0) =       -6.72444488
 d Force = 0.4755706E-05[ 0.105E-02,-0.104E-02]  d Energy = 0.5194364E-05-0.439E-06
 d Force = 0.9991918E-05[ 0.151E-01,-0.151E-01]  d Ewald  = 0.9998842E-05-0.692E-08
 


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


    POTLOK:  cpu time      0.1395: real time      0.1396


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.081739
  kin. lattice  EKIN_LAT=         0.000000  (temperature  948.54 K)
  nose potential ES     =        -0.105613
  nose kinetic   EPS    =         0.025455
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722863 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.299 BETA=-1.341
    WAVPRE:  cpu time      0.0866: real time      0.0866
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1435: real time      1.1450


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1055: real time      0.1056
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3483: real time      0.3485

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1205646E-05  (-0.1690340E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.28240E-04    rms(broyden)= 0.23178E-04
  rms(prec ) = 0.37275E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464771
  -Hartree energ DENC   =       -28.38048037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681004
  PAW double counting   =        26.93439864      -26.99396100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954714
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444570 eV

  energy without entropy =       -6.72444570  energy(sigma->0) =       -6.72444570


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7314039E-06  (-0.2740560E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464771
  -Hartree energ DENC   =       -28.38050505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681275
  PAW double counting   =        26.93455509      -26.99411816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952519
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444643 eV

  energy without entropy =       -6.72444643  energy(sigma->0) =       -6.72444643


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3717     alpha+bet : -0.0552

 val. band max:      -10.5547625975   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1659974120   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3887651855
 Fermi energy:       -10.4752881607

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1660      0.00000
      3       0.5353      0.00000
      4       0.9641      0.00000
      5       0.9758      0.00000
      6       1.3537      0.00000
      7       1.3779      0.00000
      8       1.3887      0.00000
      9       1.9899      0.00000
     10       2.2652      0.00000
     11       2.2857      0.00000
     12       2.7182      0.00000
     13       2.7282      0.00000
     14       2.7643      0.00000
     15       2.8560      0.00000
     16       2.8775      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.010  -0.004
 -4.041  -6.881   0.001  -0.021  -0.008
  0.001   0.001  -0.336  -0.001  -0.001
 -0.010  -0.021  -0.001  -0.315   0.009
 -0.004  -0.008  -0.001   0.009  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.025   0.399   0.161
 -0.392   0.052   0.003  -0.053  -0.021
 -0.025   0.003   0.000  -0.003  -0.001
  0.399  -0.053  -0.003   0.054   0.022
  0.161  -0.021  -0.001   0.022   0.009


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


    CHARGE:  cpu time      0.1420: real time      0.1420
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0958: real time      0.0959
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.13829    -2.66353    14.93988    -0.43913    -1.08970     7.09265
  Hartree     9.05080     8.76405    10.56567    -0.04418    -0.10963     0.71357
  E(xc)      -6.08994    -6.11910    -5.93589    -0.00459    -0.01139     0.07411
  Local     -18.02238   -16.20722   -27.61105     0.28293     0.70209    -4.56972
  n-local    -5.83254    -5.67913    -6.64218     0.02411     0.05986    -0.38960
  augment     0.28788     0.30111     0.21764     0.00209     0.00520    -0.03377
  Kinetic    20.62679    21.57060    15.64092     0.14849     0.36849    -2.39845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16863    -0.02349     1.18473    -0.03028    -0.07509     0.48878
  in kB       0.27018    -0.03763     1.89815    -0.04851    -0.12030     0.78312
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =      0.81 kB
  Total+kin.     0.514      -0.032       1.935      -0.086      -0.106       0.689

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.802E+01 -.123E+01 0.199E+02   -.110E+02 0.168E+01 -.272E+02   0.217E+01 -.333E+00 0.538E+01   0.199E-05 -.262E-06 -.592E-05
   -.802E+01 0.123E+01 -.199E+02   0.110E+02 -.168E+01 0.272E+02   -.217E+01 0.333E+00 -.538E+01   -.195E-05 -.554E-07 0.644E-05
 -----------------------------------------------------------------------------------------------
   -.202E-06 0.223E-06 -.375E-06   0.000E+00 0.000E+00 0.000E+00   -.399E-07 0.613E-07 -.465E-07   0.449E-07 -.318E-06 0.522E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86940      5.02007      4.67590        -0.759132      0.116554     -1.883674
      5.13060      4.97993      5.32410         0.759132     -0.116554      1.883674
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444643 eV

  energy  without entropy=       -6.72444643  energy(sigma->0) =       -6.72444643
 d Force = 0.3217288E-05[ 0.125E-02,-0.125E-02]  d Energy = 0.1548726E-05 0.167E-05
 d Force = 0.1128868E-04[ 0.181E-01,-0.180E-01]  d Ewald  = 0.1130774E-04-0.191E-07
 


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


    POTLOK:  cpu time      0.1378: real time      0.1378


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.095837
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1112.13 K)
  nose potential ES     =        -0.109744
  nose kinetic   EPS    =         0.015316
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723038 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.232 BETA=-1.271
    WAVPRE:  cpu time      0.0881: real time      0.0881
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0106
     LOOP+:  cpu time      1.1473: real time      1.1488


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0701
    SETDIJ:  cpu time      0.0476: real time      0.0477
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1118: real time      0.1118
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3526: real time      0.3528

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1227122E-05  (-0.2539516E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448724 magnetization 

 Broyden mixing:
  rms(total) = 0.34079E-04    rms(broyden)= 0.27732E-04
  rms(prec ) = 0.44122E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463552
  -Hartree energ DENC   =       -28.38051889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681411
  PAW double counting   =        26.93071179      -26.99027648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949695
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444447 eV

  energy without entropy =       -6.72444447  energy(sigma->0) =       -6.72444447


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0356: real time      0.0356
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1089: real time      0.1089
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3386: real time      0.3387

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1121580E-05  (-0.1828415E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.20256E-04    rms(broyden)= 0.19816E-04
  rms(prec ) = 0.34165E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9779
  0.9779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463552
  -Hartree energ DENC   =       -28.38061357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682790
  PAW double counting   =        26.93077037      -26.99033534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10941690
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444559 eV

  energy without entropy =       -6.72444559  energy(sigma->0) =       -6.72444559


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9071630E-06  (-0.2605702E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463552
  -Hartree energ DENC   =       -28.38056613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682086
  PAW double counting   =        26.93060648      -26.99017089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945877
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444650 eV

  energy without entropy =       -6.72444650  energy(sigma->0) =       -6.72444650


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3754     alpha+bet : -0.0552

 val. band max:      -10.5547293826   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1686161034   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3861132792
 Fermi energy:       -10.4752447247

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1686      0.00000
      3       0.5362      0.00000
      4       0.9613      0.00000
      5       0.9753      0.00000
      6       1.3430      0.00000
      7       1.3800      0.00000
      8       1.3846      0.00000
      9       1.9814      0.00000
     10       2.2610      0.00000
     11       2.2843      0.00000
     12       2.7184      0.00000
     13       2.7256      0.00000
     14       2.7623      0.00000
     15       2.8415      0.00000
     16       2.8793      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.010  -0.005
 -4.041  -6.881   0.001  -0.020  -0.009
  0.001   0.001  -0.336  -0.001  -0.001
 -0.010  -0.020  -0.001  -0.316   0.009
 -0.005  -0.009  -0.001   0.009  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.027   0.391   0.178
 -0.392   0.052   0.004  -0.052  -0.024
 -0.027   0.004   0.000  -0.004  -0.002
  0.391  -0.052  -0.004   0.052   0.023
  0.178  -0.024  -0.002   0.023   0.011


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


    CHARGE:  cpu time      0.1397: real time      0.1397
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0842: real time      0.0843
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.79962    -2.64795    14.26296    -0.54025    -1.18520     7.71545
  Hartree     9.11847     8.76563    10.49637    -0.05436    -0.11924     0.77623
  E(xc)      -6.08308    -6.11895    -5.94295    -0.00564    -0.01238     0.08062
  Local     -18.45079   -16.21730   -27.17250     0.34808     0.76362    -4.97098
  n-local    -5.86872    -5.67997    -6.60513     0.02967     0.06511    -0.42380
  augment     0.28468     0.30104     0.22090     0.00257     0.00564    -0.03673
  Kinetic    20.40397    21.56531    15.86892     0.18268     0.40079    -2.60908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.21390    -0.02245     1.13832    -0.03725    -0.08168     0.53172
  in kB       0.34271    -0.03597     1.82379    -0.05968    -0.13087     0.85190
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =      0.82 kB
  Total+kin.     0.613      -0.030       1.876      -0.101      -0.113       0.733

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.890E+01 -.137E+01 0.195E+02   -.121E+02 0.187E+01 -.266E+02   0.240E+01 -.369E+00 0.527E+01   0.114E-04 -.184E-05 0.223E-04
   -.890E+01 0.137E+01 -.195E+02   0.121E+02 -.187E+01 0.266E+02   -.240E+01 0.369E+00 -.527E+01   -.113E-04 0.209E-05 -.226E-04
 -----------------------------------------------------------------------------------------------
   -.214E-07 -.231E-06 0.455E-06   0.000E+00 0.000E+00 0.000E+00   -.576E-07 -.845E-07 0.797E-07   0.103E-06 0.248E-06 -.363E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.85513      5.02225      4.68217        -0.842072      0.129269     -1.847324
      5.14487      4.97775      5.31783         0.842072     -0.129269      1.847324
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444650 eV

  energy  without entropy=       -6.72444650  energy(sigma->0) =       -6.72444650
 d Force = 0.1013840E-05[ 0.144E-02,-0.144E-02]  d Energy = 0.7021713E-07 0.944E-06
 d Force = 0.1217450E-04[ 0.208E-01,-0.208E-01]  d Ewald  = 0.1218602E-04-0.115E-07
 


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


    POTLOK:  cpu time      0.1389: real time      0.1389


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.107463
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1247.05 K)
  nose potential ES     =        -0.112721
  nose kinetic   EPS    =         0.006467
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723238 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.152 BETA=-1.188
    WAVPRE:  cpu time      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.4864: real time      1.4881


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1070: real time      0.1070
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3507: real time      0.3508

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1119009E-05  (-0.3283839E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.47856E-04    rms(broyden)= 0.42414E-04
  rms(prec ) = 0.52654E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462310
  -Hartree energ DENC   =       -28.38027515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678258
  PAW double counting   =        26.92648526      -26.98604616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10970275
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444671 eV

  energy without entropy =       -6.72444671  energy(sigma->0) =       -6.72444671


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6209783E-06  (-0.9219839E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462310
  -Hartree energ DENC   =       -28.38035411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679297
  PAW double counting   =        26.92679743      -26.98635945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963370
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444733 eV

  energy without entropy =       -6.72444733  energy(sigma->0) =       -6.72444733


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3724     alpha+bet : -0.0552

 val. band max:      -10.5548168515   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665930550   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3882237965
 Fermi energy:       -10.4753495599

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1666      0.00000
      3       0.5215      0.00000
      4       0.9756      0.00000
      5       0.9943      0.00000
      6       1.3513      0.00000
      7       1.3779      0.00000
      8       1.3854      0.00000
      9       1.9417      0.00000
     10       2.2855      0.00000
     11       2.3005      0.00000
     12       2.7008      0.00000
     13       2.7323      0.00000
     14       2.7840      0.00000
     15       2.8482      0.00000
     16       2.8763      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.010  -0.005
 -4.041  -6.881   0.002  -0.020  -0.010
  0.001   0.002  -0.336  -0.002  -0.001
 -0.010  -0.020  -0.002  -0.317   0.010
 -0.005  -0.010  -0.001   0.010  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.030   0.382   0.196
 -0.392   0.052   0.004  -0.051  -0.026
 -0.030   0.004   0.000  -0.004  -0.002
  0.382  -0.051  -0.004   0.049   0.025
  0.196  -0.026  -0.002   0.025   0.013


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


    CHARGE:  cpu time      0.1401: real time      0.1402
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.54816    -2.63032    13.49679    -0.65469    -1.27486     8.30032
  Hartree     9.19510     8.76745    10.41798    -0.06587    -0.12826     0.83509
  E(xc)      -6.07526    -6.11873    -5.95089    -0.00684    -0.01332     0.08672
  Local     -18.93572   -16.22873   -26.67620     0.42181     0.82139    -5.34782
  n-local    -5.90968    -5.68094    -6.56323     0.03595     0.07003    -0.45592
  augment     0.28114     0.30096     0.22458     0.00312     0.00607    -0.03953
  Kinetic    20.15189    21.55944    16.12705     0.22138     0.43111    -2.80690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.26537    -0.02113     1.08583    -0.04513    -0.08785     0.57196
  in kB       0.42518    -0.03385     1.73970    -0.07231    -0.14074     0.91638
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.83 kB
  Total+kin.     0.709      -0.027       1.809      -0.116      -0.119       0.776

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.980E+01 -.151E+01 0.191E+02   -.134E+02 0.205E+01 -.260E+02   0.265E+01 -.406E+00 0.515E+01   -.300E-04 0.402E-05 -.301E-04
   -.980E+01 0.151E+01 -.191E+02   0.134E+02 -.205E+01 0.260E+02   -.265E+01 0.406E+00 -.515E+01   0.300E-04 -.449E-05 0.310E-04
 -----------------------------------------------------------------------------------------------
   -.175E-06 0.429E-06 -.117E-05   0.000E+00 0.000E+00 0.000E+00   0.625E-07 0.152E-06 -.179E-06   0.300E-07 -.472E-06 0.892E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.84051      5.02450      4.68942        -0.927169      0.142297     -1.805281
      5.15949      4.97550      5.31058         0.927169     -0.142297      1.805281
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444733 eV

  energy  without entropy=       -6.72444733  energy(sigma->0) =       -6.72444733
 d Force = 0.1762471E-05[ 0.158E-02,-0.158E-02]  d Energy = 0.8328244E-06 0.930E-06
 d Force = 0.1240927E-04[ 0.228E-01,-0.227E-01]  d Ewald  = 0.1242203E-04-0.128E-07
 


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


    POTLOK:  cpu time      0.1380: real time      0.1380


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.114423
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1327.81 K)
  nose potential ES     =        -0.114354
  nose kinetic   EPS    =         0.000997
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723382 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.066 BETA=-1.099
    WAVPRE:  cpu time      0.0857: real time      0.0857
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1454: real time      1.1471


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0686
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1072: real time      0.1072
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3483: real time      0.3484

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8057281E-07  (-0.3782236E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448707 magnetization 

 Broyden mixing:
  rms(total) = 0.73888E-04    rms(broyden)= 0.68400E-04
  rms(prec ) = 0.83519E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461122
  -Hartree energ DENC   =       -28.38079531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685836
  PAW double counting   =        26.92659254      -26.98615999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10924005
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444679 eV

  energy without entropy =       -6.72444679  energy(sigma->0) =       -6.72444679


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3258: real time      0.3259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1079066E-05  (-0.2794759E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.35282E-04    rms(broyden)= 0.34796E-04
  rms(prec ) = 0.44796E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5361
  1.5361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461122
  -Hartree energ DENC   =       -28.38051951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681748
  PAW double counting   =        26.92583277      -26.98539754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947873
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444787 eV

  energy without entropy =       -6.72444787  energy(sigma->0) =       -6.72444787


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1058
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3322: real time      0.3323

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1231130E-05  (-0.6810197E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.15825E-04    rms(broyden)= 0.15775E-04
  rms(prec ) = 0.24947E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8531
  1.0809  2.6252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461122
  -Hartree energ DENC   =       -28.38047556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681053
  PAW double counting   =        26.92558541      -26.98514922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951792
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444910 eV

  energy without entropy =       -6.72444910  energy(sigma->0) =       -6.72444910


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3337: real time      0.3337

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1319376E-05  (-0.8072298E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.41237E-05    rms(broyden)= 0.41126E-05
  rms(prec ) = 0.10914E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8200
  2.6958  1.0262  1.7379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461122
  -Hartree energ DENC   =       -28.38046221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680772
  PAW double counting   =        26.92541117      -26.98497440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953036
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445042 eV

  energy without entropy =       -6.72445042  energy(sigma->0) =       -6.72445042


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0305: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1296: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8011017E-06  (-0.7223271E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461122
  -Hartree energ DENC   =       -28.38049153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681106
  PAW double counting   =        26.92550606      -26.98506959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950487
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445122 eV

  energy without entropy =       -6.72445122  energy(sigma->0) =       -6.72445122


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3645     alpha+bet : -0.0552

 val. band max:      -10.5547524335   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1598431791   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3949092543
 Fermi energy:       -10.4752328013

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1598      0.00000
      3       0.5255      0.00000
      4       0.9785      0.00000
      5       0.9887      0.00000
      6       1.3626      0.00000
      7       1.3861      0.00000
      8       1.3918      0.00000
      9       1.9645      0.00000
     10       2.2983      0.00000
     11       2.3027      0.00000
     12       2.7196      0.00000
     13       2.7339      0.00000
     14       2.7735      0.00000
     15       2.8594      0.00000
     16       2.8852      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.010  -0.005
 -4.041  -6.881   0.002  -0.019  -0.011
  0.001   0.002  -0.336  -0.002  -0.001
 -0.010  -0.019  -0.002  -0.318   0.011
 -0.005  -0.011  -0.001   0.011  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.033   0.372   0.214
 -0.392   0.052   0.004  -0.049  -0.028
 -0.033   0.004   0.000  -0.004  -0.002
  0.372  -0.049  -0.004   0.047   0.027
  0.214  -0.028  -0.002   0.027   0.015


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


    CHARGE:  cpu time      0.1356: real time      0.1357
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.36275    -2.61114    12.66300    -0.77920    -1.35453     8.82020
  Hartree     9.27845     8.76940    10.33262    -0.07840    -0.13628     0.88739
  E(xc)      -6.06679    -6.11856    -5.95959    -0.00814    -0.01415     0.09216
  Local     -19.46341   -16.24114   -26.13602     0.50204     0.87272    -5.68276
  n-local    -5.95422    -5.68198    -6.51760     0.04279     0.07440    -0.48446
  augment     0.27731     0.30087     0.22851     0.00371     0.00645    -0.04199
  Kinetic    19.87743    21.55292    16.40787     0.26349     0.45805    -2.98270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.32126    -0.01989     1.02854    -0.05371    -0.09334     0.60784
  in kB       0.51472    -0.03186     1.64791    -0.08605    -0.14955     0.97387
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.83 kB
  Total+kin.     0.795      -0.025       1.735      -0.129      -0.126       0.818

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.107E+02 -.164E+01 0.186E+02   -.146E+02 0.224E+01 -.254E+02   0.289E+01 -.443E+00 0.502E+01   0.121E-05 -.217E-06 0.260E-05
   -.107E+02 0.164E+01 -.186E+02   0.146E+02 -.224E+01 0.254E+02   -.289E+01 0.443E+00 -.502E+01   -.131E-05 0.239E-06 -.280E-05
 -----------------------------------------------------------------------------------------------
   0.871E-07 -.211E-07 0.226E-06   0.000E+00 0.000E+00 0.000E+00   0.244E-07 -.933E-09 0.300E-07   -.969E-07 0.216E-07 -.208E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82599      5.02672      4.69750        -1.011607      0.155251     -1.758440
      5.17401      4.97328      5.30250         1.011607     -0.155251      1.758440
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445122 eV

  energy  without entropy=       -6.72445122  energy(sigma->0) =       -6.72445122
 d Force = 0.2483432E-05[ 0.164E-02,-0.163E-02]  d Energy = 0.3890269E-05-0.141E-05
 d Force = 0.1185172E-04[ 0.236E-01,-0.236E-01]  d Ewald  = 0.1187407E-04-0.223E-07
 


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


    POTLOK:  cpu time      0.1387: real time      0.1387


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724451  see above
  kinetic energy EKIN   =         0.115196
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1336.78 K)
  nose potential ES     =        -0.114529
  nose kinetic   EPS    =         0.000383
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723401 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-1.010
    WAVPRE:  cpu time      0.0853: real time      0.0854
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      2.1374: real time      2.1393


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3435: real time      0.3437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2861404E-05  (-0.3836077E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448725 magnetization 

 Broyden mixing:
  rms(total) = 0.64739E-04    rms(broyden)= 0.60632E-04
  rms(prec ) = 0.75385E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460068
  -Hartree energ DENC   =       -28.38031012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678894
  PAW double counting   =        26.92473353      -26.98429460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444756 eV

  energy without entropy =       -6.72444756  energy(sigma->0) =       -6.72444756


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1023249E-05  (-0.1337142E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.36560E-04    rms(broyden)= 0.36240E-04
  rms(prec ) = 0.49247E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8817
  1.8817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460068
  -Hartree energ DENC   =       -28.38048067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681293
  PAW double counting   =        26.92514241      -26.98470502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950534
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444858 eV

  energy without entropy =       -6.72444858  energy(sigma->0) =       -6.72444858


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3322: real time      0.3323

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1506687E-05  (-0.7698446E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.12915E-04    rms(broyden)= 0.12871E-04
  rms(prec ) = 0.26738E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8436
  1.0646  2.6227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460068
  -Hartree energ DENC   =       -28.38049866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681400
  PAW double counting   =        26.92524995      -26.98481319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948930
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445009 eV

  energy without entropy =       -6.72445009  energy(sigma->0) =       -6.72445009


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0990: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3277: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1293585E-05  (-0.9007799E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.53151E-05    rms(broyden)= 0.53090E-05
  rms(prec ) = 0.16018E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1254
  1.0248  2.8793  2.4722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460068
  -Hartree energ DENC   =       -28.38049490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681242
  PAW double counting   =        26.92532115      -26.98488461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949255
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445138 eV

  energy without entropy =       -6.72445138  energy(sigma->0) =       -6.72445138


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3279: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1104989E-05  (-0.1828980E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.17956E-05    rms(broyden)= 0.17949E-05
  rms(prec ) = 0.45580E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6251
  5.7160  0.9848  1.2126  2.5868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460068
  -Hartree energ DENC   =       -28.38046120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680711
  PAW double counting   =        26.92531505      -26.98487819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952237
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445249 eV

  energy without entropy =       -6.72445249  energy(sigma->0) =       -6.72445249


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




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1299: real time      0.1299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5237431E-07  (-0.7245404E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460068
  -Hartree energ DENC   =       -28.38046797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680806
  PAW double counting   =        26.92531898      -26.98488219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951651
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445254 eV

  energy without entropy =       -6.72445254  energy(sigma->0) =       -6.72445254


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3644     alpha+bet : -0.0552

 val. band max:      -10.5547582566   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1598206242   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3949376325
 Fermi energy:       -10.4752710248

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1598      0.00000
      3       0.5254      0.00000
      4       0.9785      0.00000
      5       0.9886      0.00000
      6       1.3711      0.00000
      7       1.3772      0.00000
      8       1.3915      0.00000
      9       1.9742      0.00000
     10       2.2934      0.00000
     11       2.2978      0.00000
     12       2.7213      0.00000
     13       2.7351      0.00000
     14       2.7717      0.00000
     15       2.8641      0.00000
     16       2.8797      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.009  -0.006
 -4.041  -6.881   0.002  -0.019  -0.012
  0.001   0.002  -0.336  -0.002  -0.001
 -0.009  -0.019  -0.002  -0.319   0.011
 -0.006  -0.012  -0.001   0.011  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.036   0.362   0.231
 -0.392   0.052   0.005  -0.048  -0.031
 -0.036   0.005   0.000  -0.004  -0.003
  0.362  -0.048  -0.004   0.044   0.028
  0.231  -0.031  -0.003   0.028   0.018


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


    CHARGE:  cpu time      0.1359: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0995: real time      0.0995
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.21329    -2.59112    11.79242    -0.90919    -1.42111     9.25481
  Hartree     9.36550     8.77145    10.24353    -0.09148    -0.14298     0.93111
  E(xc)      -6.05794    -6.11835    -5.96865    -0.00950    -0.01485     0.09670
  Local     -20.01441   -16.25411   -25.57205     0.58579     0.91561    -5.96276
  n-local    -6.00074    -5.68307    -6.46997     0.04994     0.07806    -0.50832
  augment     0.27330     0.30077     0.23258     0.00433     0.00677    -0.04408
  Kinetic    19.59094    21.54618    16.70112     0.30745     0.48056    -3.12967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.37968    -0.01850     0.96872    -0.06267    -0.09794     0.63780
  in kB       0.60832    -0.02964     1.55207    -0.10041    -0.15691     1.02187
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.83 kB
  Total+kin.     0.867      -0.024       1.652      -0.140      -0.132       0.861

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E+02 -.177E+01 0.181E+02   -.158E+02 0.242E+01 -.246E+02   0.312E+01 -.479E+00 0.487E+01   -.605E-06 0.137E-06 -.288E-05
   -.115E+02 0.177E+01 -.181E+02   0.158E+02 -.242E+01 0.246E+02   -.312E+01 0.479E+00 -.487E+01   0.636E-06 -.176E-06 0.298E-05
 -----------------------------------------------------------------------------------------------
   -.544E-07 0.355E-07 -.138E-06   0.000E+00 0.000E+00 0.000E+00   -.449E-08 0.893E-08 -.213E-07   0.314E-07 -.395E-07 0.106E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81202      5.02886      4.70618        -1.092716      0.167707     -1.707989
      5.18798      4.97114      5.29382         1.092716     -0.167707      1.707989
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445254 eV

  energy  without entropy=       -6.72445254  energy(sigma->0) =       -6.72445254
 d Force = 0.7314478E-06[ 0.160E-02,-0.160E-02]  d Energy = 0.1318380E-05-0.587E-06
 d Force = 0.1053774E-04[ 0.231E-01,-0.230E-01]  d Ewald  = 0.1054842E-04-0.107E-07
 


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


    POTLOK:  cpu time      0.1374: real time      0.1375


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724453  see above
  kinetic energy EKIN   =         0.109602
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1271.87 K)
  nose potential ES     =        -0.113233
  nose kinetic   EPS    =         0.004802
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723282 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.898 BETA=-0.928
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.4540: real time      2.4561


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3473: real time      0.3473

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2949888E-05  (-0.3963313E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.50776E-04    rms(broyden)= 0.44930E-04
  rms(prec ) = 0.50103E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459198
  -Hartree energ DENC   =       -28.38052864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681737
  PAW double counting   =        26.92720254      -26.98676636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945285
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444954 eV

  energy without entropy =       -6.72444954  energy(sigma->0) =       -6.72444954


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1861469E-06  (-0.2046941E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459198
  -Hartree energ DENC   =       -28.38043755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680401
  PAW double counting   =        26.92704637      -26.98660949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444972 eV

  energy without entropy =       -6.72444972  energy(sigma->0) =       -6.72444972


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3660     alpha+bet : -0.0552

 val. band max:      -10.5547657387   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1609736143   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3937921244
 Fermi energy:       -10.4752744297

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1610      0.00000
      3       0.5219      0.00000
      4       0.9782      0.00000
      5       0.9957      0.00000
      6       1.3661      0.00000
      7       1.3800      0.00000
      8       1.3904      0.00000
      9       1.9534      0.00000
     10       2.2943      0.00000
     11       2.3025      0.00000
     12       2.7085      0.00000
     13       2.7340      0.00000
     14       2.7829      0.00000
     15       2.8641      0.00000
     16       2.8804      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.009  -0.006
 -4.041  -6.881   0.002  -0.018  -0.013
  0.001   0.002  -0.336  -0.002  -0.001
 -0.009  -0.018  -0.002  -0.320   0.012
 -0.006  -0.013  -0.001   0.012  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.038   0.351   0.247
 -0.392   0.052   0.005  -0.046  -0.033
 -0.038   0.005   0.000  -0.004  -0.003
  0.351  -0.046  -0.004   0.041   0.029
  0.247  -0.033  -0.003   0.029   0.021


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


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0846: real time      0.0846
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0972: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.06620    -2.57104    10.91943    -1.03953    -1.47311     9.59445
  Hartree     9.45278     8.77350    10.15418    -0.10459    -0.14821     0.96528
  E(xc)      -6.04907    -6.11813    -5.97772    -0.01086    -0.01539     0.10025
  Local     -20.56692   -16.26711   -25.00652     0.66976     0.94911    -6.18158
  n-local    -6.04739    -5.68417    -6.42221     0.05710     0.08092    -0.52696
  augment     0.26920     0.30066     0.23667     0.00495     0.00701    -0.04570
  Kinetic    19.30365    21.53941    16.99515     0.35151     0.49814    -3.24450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.43821    -0.01715     0.90872    -0.07165    -0.10152     0.66123
  in kB       0.70208    -0.02748     1.45594    -0.11480    -0.16266     1.05942
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =      0.82 kB
  Total+kin.     0.928      -0.022       1.563      -0.149      -0.139       0.904

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+02 -.190E+01 0.175E+02   -.169E+02 0.259E+01 -.239E+02   0.333E+01 -.512E+00 0.473E+01   -.105E-04 0.114E-05 0.887E-07
   -.124E+02 0.190E+01 -.175E+02   0.169E+02 -.259E+01 0.239E+02   -.333E+01 0.512E+00 -.473E+01   0.112E-04 -.182E-05 0.227E-06
 -----------------------------------------------------------------------------------------------
   -.379E-06 0.177E-05 -.200E-06   0.000E+00 0.000E+00 0.000E+00   -.394E-07 0.472E-06 -.420E-07   0.712E-06 -.679E-06 0.315E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79899      5.03086      4.71515        -1.168393      0.179334     -1.655827
      5.20101      4.96914      5.28485         1.168393     -0.179333      1.655827
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444972 eV

  energy  without entropy=       -6.72444972  energy(sigma->0) =       -6.72444972
 d Force =-0.1086880E-05[ 0.148E-02,-0.148E-02]  d Energy =-0.2816115E-05 0.173E-05
 d Force = 0.8683122E-05[ 0.213E-01,-0.213E-01]  d Ewald  = 0.8691068E-05-0.795E-08
 


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


    POTLOK:  cpu time      0.1371: real time      0.1372


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724450  see above
  kinetic energy EKIN   =         0.098888
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1147.55 K)
  nose potential ES     =        -0.110558
  nose kinetic   EPS    =         0.013035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723084 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.826 BETA=-0.856
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1363: real time      1.1378


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3467

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2377835E-05  (-0.3445696E-05)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.65613E-04    rms(broyden)= 0.61624E-04
  rms(prec ) = 0.67940E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458539
  -Hartree energ DENC   =       -28.38039092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679837
  PAW double counting   =        26.93064682      -26.99020936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956389
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444716 eV

  energy without entropy =       -6.72444716  energy(sigma->0) =       -6.72444716


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2745584E-06  (-0.8814816E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458539
  -Hartree energ DENC   =       -28.38039326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679854
  PAW double counting   =        26.93063408      -26.99019664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956197
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444744 eV

  energy without entropy =       -6.72444744  energy(sigma->0) =       -6.72444744


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3694     alpha+bet : -0.0552

 val. band max:      -10.5547809874   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641218776   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3906591099
 Fermi energy:       -10.4753030914

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1641      0.00000
      3       0.5208      0.00000
      4       0.9767      0.00000
      5       0.9962      0.00000
      6       1.3596      0.00000
      7       1.3766      0.00000
      8       1.3884      0.00000
      9       1.9476      0.00000
     10       2.2907      0.00000
     11       2.2999      0.00000
     12       2.7048      0.00000
     13       2.7328      0.00000
     14       2.7827      0.00000
     15       2.8549      0.00000
     16       2.8781      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.009  -0.007
 -4.041  -6.881   0.002  -0.017  -0.013
  0.001   0.002  -0.336  -0.002  -0.001
 -0.009  -0.017  -0.002  -0.321   0.012
 -0.007  -0.013  -0.001   0.012  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.040   0.340   0.262
 -0.392   0.052   0.005  -0.045  -0.035
 -0.040   0.005   0.001  -0.005  -0.004
  0.340  -0.045  -0.005   0.039   0.030
  0.262  -0.035  -0.004   0.030   0.023


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


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0850: real time      0.0851
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.89064    -2.55164    10.07559    -1.16550    -1.51077     9.84062
  Hartree     9.53716     8.77549    10.06783    -0.11726    -0.15200     0.99005
  E(xc)      -6.04048    -6.11792    -5.98650    -0.01218    -0.01578     0.10282
  Local     -21.10099   -16.27969   -24.45988     0.75093     0.97338    -6.34018
  n-local    -6.09248    -5.68523    -6.37606     0.06402     0.08298    -0.54048
  augment     0.26524     0.30056     0.24064     0.00555     0.00719    -0.04687
  Kinetic    19.02599    21.53289    17.27939     0.39411     0.51088    -3.32775
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.49482    -0.01580     0.85076    -0.08033    -0.10412     0.67821
  in kB       0.79278    -0.02532     1.36307    -0.12871    -0.16681     1.08661
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =      0.81 kB
  Total+kin.     0.979      -0.021       1.469      -0.157      -0.145       0.946

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.131E+02 -.201E+01 0.170E+02   -.178E+02 0.274E+01 -.231E+02   0.353E+01 -.542E+00 0.458E+01   -.215E-04 0.311E-05 -.787E-05
   -.131E+02 0.201E+01 -.170E+02   0.178E+02 -.274E+01 0.231E+02   -.353E+01 0.542E+00 -.458E+01   0.221E-04 -.301E-05 0.932E-05
 -----------------------------------------------------------------------------------------------
   -.510E-06 0.287E-07 -.173E-05   0.000E+00 0.000E+00 0.000E+00   -.186E-07 -.280E-07 -.312E-06   0.595E-06 0.101E-06 0.146E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78715      5.03268      4.72409        -1.237309      0.189901     -1.603723
      5.21285      4.96732      5.27591         1.237309     -0.189901      1.603723
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444744 eV

  energy  without entropy=       -6.72444744  energy(sigma->0) =       -6.72444744
 d Force = 0.3316805E-06[ 0.130E-02,-0.130E-02]  d Energy =-0.2289423E-05 0.262E-05
 d Force = 0.6600403E-05[ 0.187E-01,-0.187E-01]  d Ewald  = 0.6595634E-05 0.477E-08
 


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


    POTLOK:  cpu time      0.1384: real time      0.1384


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.085172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  988.37 K)
  nose potential ES     =        -0.106679
  nose kinetic   EPS    =         0.023061
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722894 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.768 BETA=-0.799
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1377: real time      1.1391


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1049
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3492: real time      0.3494

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3338992E-05  (-0.2743907E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.21012E-04    rms(broyden)= 0.12308E-04
  rms(prec ) = 0.15442E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458080
  -Hartree energ DENC   =       -28.38052675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681813
  PAW double counting   =        26.93466718      -26.99423070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944559
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445050 eV

  energy without entropy =       -6.72445050  energy(sigma->0) =       -6.72445050


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2057910E-06  (-0.1249173E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458080
  -Hartree energ DENC   =       -28.38051230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681589
  PAW double counting   =        26.93463765      -26.99420096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945822
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445071 eV

  energy without entropy =       -6.72445071  energy(sigma->0) =       -6.72445071


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3672     alpha+bet : -0.0552

 val. band max:      -10.5547291103   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1622782830   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3924508272
 Fermi energy:       -10.4752213673

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1623      0.00000
      3       0.5256      0.00000
      4       0.9773      0.00000
      5       0.9868      0.00000
      6       1.3577      0.00000
      7       1.3818      0.00000
      8       1.3918      0.00000
      9       1.9673      0.00000
     10       2.2928      0.00000
     11       2.2958      0.00000
     12       2.7217      0.00000
     13       2.7334      0.00000
     14       2.7680      0.00000
     15       2.8515      0.00000
     16       2.8832      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.008  -0.007
 -4.041  -6.881   0.002  -0.017  -0.014
  0.001   0.002  -0.336  -0.002  -0.002
 -0.008  -0.017  -0.002  -0.322   0.012
 -0.007  -0.014  -0.002   0.012  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.042   0.329   0.275
 -0.392   0.052   0.006  -0.043  -0.036
 -0.042   0.006   0.001  -0.005  -0.004
  0.329  -0.043  -0.005   0.036   0.030
  0.275  -0.036  -0.004   0.030   0.025


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


    CHARGE:  cpu time      0.1339: real time      0.1340
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.66319    -2.53347     9.28486    -1.28353    -1.53564    10.00341
  Hartree     9.61622     8.77734     9.98688    -0.12914    -0.15450     1.00643
  E(xc)      -6.03245    -6.11775    -5.99475    -0.01341    -0.01605     0.10453
  Local     -21.60145   -16.29145   -23.94760     0.82697     0.98940    -6.44506
  n-local    -6.13472    -5.68622    -6.33280     0.07050     0.08435    -0.54941
  augment     0.26159     0.30047     0.24442     0.00611     0.00732    -0.04765
  Kinetic    18.76569    21.52673    17.54574     0.43403     0.51929    -3.38280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.54781    -0.01461     0.79649    -0.08846    -0.10583     0.68944
  in kB       0.87769    -0.02340     1.27611    -0.14174    -0.16956     1.10461
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =      0.79 kB
  Total+kin.     1.025      -0.020       1.376      -0.164      -0.151       0.984

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.137E+02 -.211E+01 0.164E+02   -.187E+02 0.288E+01 -.224E+02   0.371E+01 -.569E+00 0.443E+01   0.564E-05 -.112E-05 0.119E-04
   -.137E+02 0.211E+01 -.164E+02   0.187E+02 -.288E+01 0.224E+02   -.371E+01 0.569E+00 -.443E+01   -.641E-05 0.116E-05 -.126E-04
 -----------------------------------------------------------------------------------------------
   0.982E-06 -.846E-07 0.972E-06   0.000E+00 0.000E+00 0.000E+00   0.102E-06 0.466E-07 -.552E-08   -.772E-06 0.483E-07 -.664E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77662      5.03429      4.73274        -1.298597      0.199288     -1.553399
      5.22338      4.96571      5.26726         1.298597     -0.199288      1.553399
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445071 eV

  energy  without entropy=       -6.72445071  energy(sigma->0) =       -6.72445071
 d Force = 0.3455246E-05[ 0.110E-02,-0.109E-02]  d Energy = 0.3270224E-05 0.185E-06
 d Force = 0.4585360E-05[ 0.158E-01,-0.158E-01]  d Ewald  = 0.4588168E-05-0.281E-08
 


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


    POTLOK:  cpu time      0.1374: real time      0.1374


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724451  see above
  kinetic energy EKIN   =         0.070629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  819.61 K)
  nose potential ES     =        -0.101821
  nose kinetic   EPS    =         0.032872
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722771 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.723 BETA=-0.754
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1358: real time      1.1374


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3481: real time      0.3482

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4057066E-05  (-0.2078487E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.32504E-04    rms(broyden)= 0.29932E-04
  rms(prec ) = 0.32122E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457789
  -Hartree energ DENC   =       -28.38042642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680304
  PAW double counting   =        26.93700833      -26.99657064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953318
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445456 eV

  energy without entropy =       -6.72445456  energy(sigma->0) =       -6.72445456


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0488: real time      0.0489
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1033433E-06  (-0.1353150E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457789
  -Hartree energ DENC   =       -28.38042797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680318
  PAW double counting   =        26.93700287      -26.99656536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953170
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445466 eV

  energy without entropy =       -6.72445466  energy(sigma->0) =       -6.72445466


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3664     alpha+bet : -0.0552

 val. band max:      -10.5547658476   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1611422137   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3936236339
 Fermi energy:       -10.4752624182

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1611      0.00000
      3       0.5314      0.00000
      4       0.9741      0.00000
      5       0.9780      0.00000
      6       1.3617      0.00000
      7       1.3815      0.00000
      8       1.3921      0.00000
      9       1.9966      0.00000
     10       2.2706      0.00000
     11       2.2948      0.00000
     12       2.7308      0.00000
     13       2.7447      0.00000
     14       2.7466      0.00000
     15       2.8579      0.00000
     16       2.8824      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.008  -0.007
 -4.041  -6.881   0.002  -0.016  -0.015
  0.001   0.002  -0.336  -0.002  -0.002
 -0.008  -0.016  -0.002  -0.323   0.012
 -0.007  -0.015  -0.002   0.012  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.044   0.319   0.286
 -0.392   0.052   0.006  -0.042  -0.038
 -0.044   0.006   0.001  -0.005  -0.004
  0.319  -0.042  -0.005   0.034   0.031
  0.286  -0.038  -0.004   0.031   0.028


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


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.36953    -2.51685     8.56190    -1.39143    -1.54999    10.09757
  Hartree     9.68852     8.77905     9.91291    -0.13999    -0.15595     1.01590
  E(xc)      -6.02509    -6.11757    -6.00226    -0.01454    -0.01620     0.10551
  Local     -22.05904   -16.30223   -23.47929     0.89650     0.99865    -6.50573
  n-local    -6.17336    -5.68714    -6.29327     0.07643     0.08514    -0.55458
  augment     0.25829     0.30041     0.24790     0.00662     0.00739    -0.04811
  Kinetic    18.52780    21.52117    17.78929     0.47052     0.52414    -3.41464
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.59640    -0.01341     0.74693    -0.09590    -0.10682     0.69592
  in kB       0.95553    -0.02149     1.19672    -0.15365    -0.17114     1.11499
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =      0.78 kB
  Total+kin.     1.068      -0.019       1.285      -0.171      -0.156       1.015

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.143E+02 -.219E+01 0.159E+02   -.195E+02 0.299E+01 -.217E+02   0.386E+01 -.592E+00 0.430E+01   -.622E-05 0.103E-05 -.681E-05
   -.143E+02 0.219E+01 -.159E+02   0.195E+02 -.299E+01 0.217E+02   -.386E+01 0.592E+00 -.430E+01   0.684E-05 -.102E-05 0.758E-05
 -----------------------------------------------------------------------------------------------
   -.805E-06 0.367E-07 -.102E-05   0.000E+00 0.000E+00 0.000E+00   -.650E-07 -.846E-08 -.154E-06   0.620E-06 0.707E-08 0.773E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76741      5.03570      4.74091        -1.352148      0.207485     -1.505981
      5.23259      4.96430      5.25909         1.352148     -0.207485      1.505980
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445466 eV

  energy  without entropy=       -6.72445466  energy(sigma->0) =       -6.72445466
 d Force = 0.4149605E-05[ 0.896E-03,-0.888E-03]  d Energy = 0.3954618E-05 0.195E-06
 d Force = 0.2909653E-05[ 0.129E-01,-0.129E-01]  d Ewald  = 0.2910959E-05-0.131E-08
 


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


    POTLOK:  cpu time      0.1369: real time      0.1369


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724455  see above
  kinetic energy EKIN   =         0.056906
  kin. lattice  EKIN_LAT=         0.000000  (temperature  660.36 K)
  nose potential ES     =        -0.096222
  nose kinetic   EPS    =         0.041049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722723 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.691 BETA=-0.723
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1366: real time      1.1382


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0973: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3481: real time      0.3489

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1782634E-05  (-0.1656227E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448726 magnetization 

 Broyden mixing:
  rms(total) = 0.20623E-04    rms(broyden)= 0.18292E-04
  rms(prec ) = 0.22990E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457644
  -Hartree energ DENC   =       -28.38052142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681710
  PAW double counting   =        26.93804911      -26.99761256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945143
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445634 eV

  energy without entropy =       -6.72445634  energy(sigma->0) =       -6.72445634


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1312569E-06  (-0.1411740E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448726 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457644
  -Hartree energ DENC   =       -28.38060135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682877
  PAW double counting   =        26.93817172      -26.99773552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938295
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445647 eV

  energy without entropy =       -6.72445647  energy(sigma->0) =       -6.72445647


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3686     alpha+bet : -0.0552

 val. band max:      -10.5546914769   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1631125383   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3915789387
 Fermi energy:       -10.4752195511

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1631      0.00000
      3       0.5300      0.00000
      4       0.9756      0.00000
      5       0.9774      0.00000
      6       1.3634      0.00000
      7       1.3755      0.00000
      8       1.3884      0.00000
      9       1.9920      0.00000
     10       2.2683      0.00000
     11       2.2908      0.00000
     12       2.7298      0.00000
     13       2.7406      0.00000
     14       2.7491      0.00000
     15       2.8580      0.00000
     16       2.8772      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.008  -0.008
 -4.041  -6.881   0.002  -0.016  -0.015
  0.001   0.002  -0.336  -0.002  -0.002
 -0.008  -0.016  -0.002  -0.323   0.012
 -0.008  -0.015  -0.002   0.012  -0.324
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.045   0.310   0.296
 -0.392   0.052   0.006  -0.041  -0.039
 -0.045   0.006   0.001  -0.005  -0.005
  0.310  -0.041  -0.005   0.032   0.031
  0.296  -0.039  -0.005   0.031   0.030


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


    CHARGE:  cpu time      0.1379: real time      0.1379
    FORLOC:  cpu time      0.0116: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0970: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.00371    -2.50194     7.91281    -1.48830    -1.55624    10.13890
  Hartree     9.75341     8.78056     9.84646    -0.14974    -0.15657     1.02006
  E(xc)      -6.01852    -6.11744    -6.00905    -0.01555    -0.01626     0.10594
  Local     -22.46984   -16.31187   -23.05878     0.95890     1.00268    -6.53235
  n-local    -6.20804    -5.68795    -6.25776     0.08175     0.08548    -0.55685
  augment     0.25531     0.30034     0.25100     0.00709     0.00741    -0.04829
  Kinetic    18.31414    21.51609    18.00788     0.50328     0.52625    -3.42861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.63992    -0.01246     0.70231    -0.10257    -0.10725     0.69880
  in kB       1.02526    -0.01997     1.12523    -0.16433    -0.17184     1.11960
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =      0.76 kB
  Total+kin.     1.110      -0.018       1.201      -0.177      -0.160       1.040

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E+02 -.227E+01 0.155E+02   -.202E+02 0.310E+01 -.211E+02   0.399E+01 -.612E+00 0.417E+01   0.220E-04 -.323E-05 0.243E-04
   -.148E+02 0.227E+01 -.155E+02   0.202E+02 -.310E+01 0.211E+02   -.399E+01 0.612E+00 -.417E+01   -.222E-04 0.316E-05 -.238E-04
 -----------------------------------------------------------------------------------------------
   0.182E-06 0.454E-07 -.114E-06   0.000E+00 0.000E+00 0.000E+00   -.162E-07 0.188E-07 -.457E-07   -.181E-06 -.751E-07 0.481E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75945      5.03692      4.74846        -1.398437      0.214572     -1.462188
      5.24055      4.96308      5.25154         1.398437     -0.214572      1.462188
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445647 eV

  energy  without entropy=       -6.72445647  energy(sigma->0) =       -6.72445647
 d Force = 0.2397154E-05[ 0.711E-03,-0.706E-03]  d Energy = 0.1810548E-05 0.587E-06
 d Force = 0.1443813E-05[ 0.102E-01,-0.102E-01]  d Ewald  = 0.1454020E-05-0.102E-07
 


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


    POTLOK:  cpu time      0.1395: real time      0.1396


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724456  see above
  kinetic energy EKIN   =         0.044934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  521.44 K)
  nose potential ES     =        -0.090110
  nose kinetic   EPS    =         0.046900
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722732 eV

  maximum distance moved by ions :      0.98E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.670 BETA=-0.701
    WAVPRE:  cpu time      0.0913: real time      0.0913
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0104: real time      0.0105
     LOOP+:  cpu time      1.1502: real time      1.1524


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0694
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0352: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1063: real time      0.1063
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3565: real time      0.3566

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1405549E-06  (-0.1307574E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.40580E-04    rms(broyden)= 0.40046E-04
  rms(prec ) = 0.48356E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457603
  -Hartree energ DENC   =       -28.38068721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684163
  PAW double counting   =        26.93790084      -26.99746504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10930889
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445620 eV

  energy without entropy =       -6.72445620  energy(sigma->0) =       -6.72445620


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1635236E-06  (-0.1430513E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457603
  -Hartree energ DENC   =       -28.38050832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681523
  PAW double counting   =        26.93755545      -26.99711849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946269
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445636 eV

  energy without entropy =       -6.72445636  energy(sigma->0) =       -6.72445636


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3708     alpha+bet : -0.0552

 val. band max:      -10.5547313430   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1650412900   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3896900531
 Fermi energy:       -10.4752607265

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1650      0.00000
      3       0.5284      0.00000
      4       0.9763      0.00000
      5       0.9790      0.00000
      6       1.3558      0.00000
      7       1.3762      0.00000
      8       1.3871      0.00000
      9       1.9824      0.00000
     10       2.2714      0.00000
     11       2.2881      0.00000
     12       2.7283      0.00000
     13       2.7360      0.00000
     14       2.7538      0.00000
     15       2.8502      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
 -2.344  -4.041   0.001  -0.008  -0.008
 -4.041  -6.881   0.002  -0.015  -0.016
  0.001   0.002  -0.336  -0.002  -0.002
 -0.008  -0.015  -0.002  -0.324   0.012
 -0.008  -0.016  -0.002   0.012  -0.324
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.047   0.301   0.304
 -0.392   0.052   0.006  -0.040  -0.040
 -0.047   0.006   0.001  -0.005  -0.005
  0.301  -0.040  -0.005   0.031   0.031
  0.304  -0.040  -0.005   0.031   0.031


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


    CHARGE:  cpu time      0.1379: real time      0.1379
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0130: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.56605    -2.48872     7.33724    -1.57418    -1.55660    10.14178
  Hartree     9.81097     8.78192     9.78757    -0.15838    -0.15661     1.02035
  E(xc)      -6.01265    -6.11729    -6.01502    -0.01645    -0.01626     0.10597
  Local     -22.83414   -16.32045   -22.68594     1.01424     1.00291    -6.53420
  n-local    -6.23880    -5.68868    -6.22628     0.08647     0.08550    -0.55701
  augment     0.25265     0.30028     0.25374     0.00750     0.00742    -0.04831
  Kinetic    18.12475    21.51165    18.20176     0.53232     0.52637    -3.42958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.67857    -0.01154     0.66281    -0.10849    -0.10727     0.69900
  in kB       1.08719    -0.01849     1.06194    -0.17382    -0.17187     1.11992
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =      0.75 kB
  Total+kin.     1.150      -0.017       1.125      -0.183      -0.162       1.057

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E+02 -.233E+01 0.150E+02   -.207E+02 0.318E+01 -.205E+02   0.410E+01 -.630E+00 0.406E+01   0.600E-05 -.583E-06 0.791E-05
   -.152E+02 0.233E+01 -.150E+02   0.207E+02 -.318E+01 0.205E+02   -.410E+01 0.630E+00 -.406E+01   -.571E-05 0.430E-06 -.708E-05
 -----------------------------------------------------------------------------------------------
   -.594E-06 0.166E-06 -.128E-05   0.000E+00 0.000E+00 0.000E+00   -.117E-07 0.109E-07 -.305E-06   0.291E-06 -.153E-06 0.836E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75260      5.03797      4.75536        -1.438237      0.220675     -1.422145
      5.24740      4.96203      5.24464         1.438237     -0.220675      1.422144
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445636 eV

  energy  without entropy=       -6.72445636  energy(sigma->0) =       -6.72445636
 d Force = 0.6198623E-06[ 0.556E-03,-0.555E-03]  d Energy =-0.1082882E-06 0.728E-06
 d Force = 0.4076536E-06[ 0.801E-02,-0.801E-02]  d Ewald  = 0.4075468E-06 0.107E-09
 


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


    POTLOK:  cpu time      0.1380: real time      0.1380


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724456  see above
  kinetic energy EKIN   =         0.035040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.62 K)
  nose potential ES     =        -0.083681
  nose kinetic   EPS    =         0.050325
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722773 eV

  maximum distance moved by ions :      0.86E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.658 BETA=-0.688
    WAVPRE:  cpu time      0.0853: real time      0.0853
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0100: real time      0.0101
     LOOP+:  cpu time      1.1510: real time      1.1525


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1058
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3474: real time      0.3474

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4626762E-06  (-0.9737971E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.21071E-04    rms(broyden)= 0.20527E-04
  rms(prec ) = 0.26813E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457635
  -Hartree energ DENC   =       -28.38029604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678398
  PAW double counting   =        26.93633341      -26.99589490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964497
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445574 eV

  energy without entropy =       -6.72445574  energy(sigma->0) =       -6.72445574


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0351: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1338: real time      0.1340

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8913837E-07  (-0.4683152E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448721 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457635
  -Hartree energ DENC   =       -28.38038158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679655
  PAW double counting   =        26.93653997      -26.99610218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957136
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445583 eV

  energy without entropy =       -6.72445583  energy(sigma->0) =       -6.72445583


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3691     alpha+bet : -0.0552

 val. band max:      -10.5547856778   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1636866559   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3910990219
 Fermi energy:       -10.4753062864

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1637      0.00000
      3       0.5255      0.00000
      4       0.9772      0.00000
      5       0.9865      0.00000
      6       1.3562      0.00000
      7       1.3793      0.00000
      8       1.3882      0.00000
      9       1.9697      0.00000
     10       2.2850      0.00000
     11       2.2908      0.00000
     12       2.7213      0.00000
     13       2.7346      0.00000
     14       2.7664      0.00000
     15       2.8514      0.00000
     16       2.8784      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.008  -0.008
 -4.041  -6.881   0.002  -0.015  -0.016
  0.001   0.002  -0.336  -0.002  -0.002
 -0.008  -0.015  -0.002  -0.325   0.012
 -0.008  -0.016  -0.002   0.012  -0.323
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.048   0.293   0.312
 -0.392   0.052   0.006  -0.039  -0.041
 -0.048   0.006   0.001  -0.005  -0.005
  0.293  -0.039  -0.005   0.029   0.031
  0.312  -0.041  -0.005   0.031   0.033


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


    CHARGE:  cpu time      0.1367: real time      0.1368
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0968: real time      0.0968
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.06093    -2.47709     6.83073    -1.64975    -1.55288    10.11810
  Hartree     9.86163     8.78313     9.73574    -0.16598    -0.15624     1.01797
  E(xc)      -6.00748    -6.11714    -6.02027    -0.01724    -0.01623     0.10572
  Local     -23.15475   -16.32799   -22.35784     1.06293     1.00052    -6.51896
  n-local    -6.26588    -5.68933    -6.19859     0.09062     0.08530    -0.55571
  augment     0.25029     0.30023     0.25613     0.00786     0.00740    -0.04819
  Kinetic    17.95809    21.50780    18.37243     0.55787     0.52512    -3.42159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.71259    -0.01066     0.62808    -0.11369    -0.10702     0.69733
  in kB       1.14170    -0.01707     1.00629    -0.18216    -0.17146     1.11724
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     1.188      -0.016       1.058      -0.189      -0.164       1.069

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.156E+02 -.239E+01 0.146E+02   -.212E+02 0.326E+01 -.200E+02   0.420E+01 -.645E+00 0.395E+01   -.177E-04 0.313E-05 -.176E-04
   -.156E+02 0.239E+01 -.146E+02   0.212E+02 -.326E+01 0.200E+02   -.420E+01 0.645E+00 -.395E+01   0.179E-04 -.305E-05 0.172E-04
 -----------------------------------------------------------------------------------------------
   0.102E-06 -.732E-07 0.517E-06   0.000E+00 0.000E+00 0.000E+00   -.245E-07 -.338E-08 0.113E-06   0.200E-06 0.799E-07 -.360E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74672      5.03887      4.76159        -1.472290      0.225902     -1.385909
      5.25328      4.96113      5.23841         1.472290     -0.225902      1.385910
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445583 eV

  energy  without entropy=       -6.72445583  energy(sigma->0) =       -6.72445583
 d Force =-0.4149126E-06[ 0.430E-03,-0.431E-03]  d Energy =-0.5370615E-06 0.122E-06
 d Force =-0.3196756E-06[ 0.622E-02,-0.622E-02]  d Ewald  =-0.3199561E-06 0.280E-09
 


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


    POTLOK:  cpu time      0.1387: real time      0.1388


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724456  see above
  kinetic energy EKIN   =         0.027156
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.13 K)
  nose potential ES     =        -0.077099
  nose kinetic   EPS    =         0.051572
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722826 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.653 BETA=-0.682
    WAVPRE:  cpu time      0.0842: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1474: real time      1.1491


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3474: real time      0.3474

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1129459E-05  (-0.7790299E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.10533E-04    rms(broyden)= 0.10042E-04
  rms(prec ) = 0.12232E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457716
  -Hartree energ DENC   =       -28.38052109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681728
  PAW double counting   =        26.93601790      -26.99558161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945067
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445461 eV

  energy without entropy =       -6.72445461  energy(sigma->0) =       -6.72445461


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9420499E-07  (-0.1225189E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457716
  -Hartree energ DENC   =       -28.38049754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681370
  PAW double counting   =        26.93591545      -26.99547881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947108
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445470 eV

  energy without entropy =       -6.72445470  energy(sigma->0) =       -6.72445470


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3646     alpha+bet : -0.0552

 val. band max:      -10.5547355424   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1599715000   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3947640423
 Fermi energy:       -10.4752371833

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1600      0.00000
      3       0.5232      0.00000
      4       0.9787      0.00000
      5       0.9928      0.00000
      6       1.3691      0.00000
      7       1.3799      0.00000
      8       1.3914      0.00000
      9       1.9608      0.00000
     10       2.2975      0.00000
     11       2.3018      0.00000
     12       2.7140      0.00000
     13       2.7340      0.00000
     14       2.7779      0.00000
     15       2.8655      0.00000
     16       2.8816      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.007  -0.008
 -4.041  -6.881   0.003  -0.015  -0.016
  0.001   0.003  -0.336  -0.002  -0.002
 -0.007  -0.015  -0.002  -0.325   0.012
 -0.008  -0.016  -0.002   0.012  -0.323
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.049   0.286   0.318
 -0.392   0.052   0.006  -0.038  -0.042
 -0.049   0.006   0.001  -0.005  -0.005
  0.286  -0.038  -0.005   0.028   0.031
  0.318  -0.042  -0.005   0.031   0.034


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


    CHARGE:  cpu time      0.1424: real time      0.1424
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0858: real time      0.0858
    FORHAR:  cpu time      0.0117: real time      0.0118
    MIXING:  cpu time      0.0964: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.49480    -2.46689     6.38666    -1.71599    -1.54651    10.07701
  Hartree     9.90603     8.78416     9.69027    -0.17265    -0.15560     1.01383
  E(xc)      -6.00298    -6.11706    -6.02492    -0.01793    -0.01616     0.10530
  Local     -23.43580   -16.33459   -22.07013     1.10561     0.99641    -6.49248
  n-local    -6.28959    -5.68988    -6.17429     0.09426     0.08494    -0.55345
  augment     0.24822     0.30018     0.25821     0.00818     0.00736    -0.04800
  Kinetic    17.81188    21.50431    18.52199     0.58028     0.52296    -3.40770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.74230    -0.01003     0.59753    -0.11826    -0.10659     0.69450
  in kB       1.18930    -0.01607     0.95735    -0.18947    -0.17077     1.11272
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     1.223      -0.015       0.999      -0.195      -0.165       1.075

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+02 -.244E+01 0.143E+02   -.217E+02 0.332E+01 -.195E+02   0.429E+01 -.658E+00 0.386E+01   0.954E-05 -.136E-05 0.544E-05
   -.159E+02 0.244E+01 -.143E+02   0.217E+02 -.332E+01 0.195E+02   -.429E+01 0.658E+00 -.386E+01   -.932E-05 0.140E-05 -.526E-05
 -----------------------------------------------------------------------------------------------
   -.250E-06 0.202E-09 -.145E-06   0.000E+00 0.000E+00 0.000E+00   -.405E-07 -.580E-08 0.109E-07   0.226E-06 0.449E-07 0.176E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74168      5.03964      4.76719        -1.501546      0.230407     -1.353411
      5.25832      4.96036      5.23281         1.501546     -0.230407      1.353411
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445470 eV

  energy  without entropy=       -6.72445470  energy(sigma->0) =       -6.72445470
 d Force =-0.1454611E-05[ 0.332E-03,-0.334E-03]  d Energy =-0.1124392E-05-0.330E-06
 d Force =-0.8028888E-06[ 0.481E-02,-0.481E-02]  d Ewald  =-0.8130953E-06 0.102E-07
 


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


    POTLOK:  cpu time      0.1388: real time      0.1388


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724455  see above
  kinetic energy EKIN   =         0.021023
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.96 K)
  nose potential ES     =        -0.070493
  nose kinetic   EPS    =         0.051046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722879 eV

  maximum distance moved by ions :      0.67E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.654 BETA=-0.681
    WAVPRE:  cpu time      0.0856: real time      0.0856
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1464: real time      1.1479


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1086: real time      0.1089
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3472: real time      0.3476

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2054507E-05  (-0.6387803E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.81103E-05    rms(broyden)= 0.78429E-05
  rms(prec ) = 0.11319E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457827
  -Hartree energ DENC   =       -28.38042521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680324
  PAW double counting   =        26.93472442      -26.99428669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953300
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445255 eV

  energy without entropy =       -6.72445255  energy(sigma->0) =       -6.72445255


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0519: real time      0.0520
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0353: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1355: real time      0.1355

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5548721E-07  (-0.2615153E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457827
  -Hartree energ DENC   =       -28.38043771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680491
  PAW double counting   =        26.93477594      -26.99433844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952200
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445261 eV

  energy without entropy =       -6.72445261  energy(sigma->0) =       -6.72445261


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3661     alpha+bet : -0.0552

 val. band max:      -10.5547610010   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1614191891   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3933418119
 Fermi energy:       -10.4752599321

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1614      0.00000
      3       0.5249      0.00000
      4       0.9779      0.00000
      5       0.9881      0.00000
      6       1.3644      0.00000
      7       1.3782      0.00000
      8       1.3926      0.00000
      9       1.9704      0.00000
     10       2.2913      0.00000
     11       2.2978      0.00000
     12       2.7205      0.00000
     13       2.7342      0.00000
     14       2.7697      0.00000
     15       2.8559      0.00000
     16       2.8820      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.007  -0.008
 -4.041  -6.881   0.003  -0.014  -0.017
  0.001   0.003  -0.336  -0.002  -0.002
 -0.007  -0.014  -0.002  -0.326   0.012
 -0.008  -0.017  -0.002   0.012  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.050   0.280   0.323
 -0.392   0.052   0.007  -0.037  -0.043
 -0.050   0.007   0.001  -0.005  -0.005
  0.280  -0.037  -0.005   0.026   0.031
  0.323  -0.043  -0.005   0.031   0.035


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


    CHARGE:  cpu time      0.1381: real time      0.1381
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.87491    -2.45796     5.99763    -1.77402    -1.53850    10.02522
  Hartree     9.94494     8.78508     9.65046    -0.17849    -0.15479     1.00862
  E(xc)      -5.99901    -6.11695    -6.02896    -0.01854    -0.01608     0.10475
  Local     -23.68205   -16.34038   -21.81812     1.14299     0.99125    -6.45912
  n-local    -6.31039    -5.69037    -6.15302     0.09744     0.08450    -0.55061
  augment     0.24639     0.30014     0.26003     0.00846     0.00732    -0.04776
  Kinetic    17.68386    21.50132    18.65306     0.59990     0.52025    -3.39018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.76840    -0.00938     0.57083    -0.12225    -0.10604     0.69093
  in kB       1.23111    -0.01503     0.91457    -0.19587    -0.16989     1.10699
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     1.256      -0.014       0.948      -0.200      -0.165       1.078

 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
 -----------------------------------------------------------------------------------------------
   0.161E+02 -.248E+01 0.140E+02   -.220E+02 0.338E+01 -.191E+02   0.436E+01 -.669E+00 0.378E+01   -.797E-05 0.955E-06 -.519E-05
   -.161E+02 0.248E+01 -.140E+02   0.220E+02 -.338E+01 0.191E+02   -.436E+01 0.669E+00 -.378E+01   0.775E-05 -.960E-06 0.502E-05
 -----------------------------------------------------------------------------------------------
   0.316E-06 -.757E-08 0.209E-06   0.000E+00 0.000E+00 0.000E+00   0.833E-07 0.127E-07 0.281E-07   -.220E-06 -.575E-08 -.171E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73734      5.04031      4.77221        -1.526699      0.234290     -1.324206
      5.26266      4.95969      5.22779         1.526699     -0.234290      1.324206
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445261 eV

  energy  without entropy=       -6.72445261  energy(sigma->0) =       -6.72445261
 d Force =-0.1931458E-05[ 0.256E-03,-0.260E-03]  d Energy =-0.2093225E-05 0.162E-06
 d Force =-0.1104639E-05[ 0.373E-02,-0.373E-02]  d Ewald  =-0.1104923E-05 0.284E-09
 


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


    POTLOK:  cpu time      0.1376: real time      0.1376


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724453  see above
  kinetic energy EKIN   =         0.016322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  189.41 K)
  nose potential ES     =        -0.063965
  nose kinetic   EPS    =         0.049171
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722924 eV

  maximum distance moved by ions :      0.59E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.659 BETA=-0.684
    WAVPRE:  cpu time      0.0855: real time      0.0855
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1501: real time      1.1519


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1059: real time      0.1059
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3493: real time      0.3494

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2106908E-05  (-0.4535792E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.48170E-05    rms(broyden)= 0.45551E-05
  rms(prec ) = 0.10920E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457954
  -Hartree energ DENC   =       -28.38053350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681834
  PAW double counting   =        26.93425114      -26.99381485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943754
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445045 eV

  energy without entropy =       -6.72445045  energy(sigma->0) =       -6.72445045


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1007663E-06  (-0.1883464E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457954
  -Hartree energ DENC   =       -28.38052430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681708
  PAW double counting   =        26.93420693      -26.99377039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944584
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445055 eV

  energy without entropy =       -6.72445055  energy(sigma->0) =       -6.72445055


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3669     alpha+bet : -0.0552

 val. band max:      -10.5547229209   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1620619887   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3926609322
 Fermi energy:       -10.4752383065

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1621      0.00000
      3       0.5276      0.00000
      4       0.9776      0.00000
      5       0.9819      0.00000
      6       1.3650      0.00000
      7       1.3758      0.00000
      8       1.3916      0.00000
      9       1.9843      0.00000
     10       2.2776      0.00000
     11       2.2955      0.00000
     12       2.7284      0.00000
     13       2.7363      0.00000
     14       2.7588      0.00000
     15       2.8565      0.00000
     16       2.8793      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.007  -0.008
 -4.041  -6.881   0.003  -0.014  -0.017
  0.001   0.003  -0.336  -0.002  -0.002
 -0.007  -0.014  -0.002  -0.326   0.012
 -0.008  -0.017  -0.002   0.012  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.050   0.275   0.328
 -0.392   0.052   0.007  -0.036  -0.043
 -0.050   0.007   0.001  -0.005  -0.006
  0.275  -0.036  -0.005   0.025   0.030
  0.328  -0.043  -0.006   0.030   0.036


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


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.20841    -2.45013     5.65630    -1.82494    -1.52958     9.96744
  Hartree     9.97906     8.78587     9.61552    -0.18361    -0.15389     1.00281
  E(xc)      -5.99556    -6.11689    -6.03252    -0.01907    -0.01598     0.10415
  Local     -23.89808   -16.34545   -21.59699     1.17579     0.98550    -6.42188
  n-local    -6.32862    -5.69079    -6.13435     0.10024     0.08401    -0.54744
  augment     0.24479     0.30010     0.26163     0.00870     0.00728    -0.04748
  Kinetic    17.57150    21.49866    18.76801     0.61711     0.51723    -3.37064
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.79125    -0.00889     0.54734    -0.12576    -0.10542     0.68696
  in kB       1.26772    -0.01424     0.87693    -0.20149    -0.16891     1.10064
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     1.286      -0.014       0.904      -0.204      -0.165       1.078

 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
 -----------------------------------------------------------------------------------------------
   0.164E+02 -.251E+01 0.137E+02   -.223E+02 0.343E+01 -.187E+02   0.442E+01 -.678E+00 0.370E+01   0.871E-05 -.178E-05 0.129E-04
   -.164E+02 0.251E+01 -.137E+02   0.223E+02 -.343E+01 0.187E+02   -.442E+01 0.678E+00 -.370E+01   -.849E-05 0.145E-05 -.127E-04
 -----------------------------------------------------------------------------------------------
   -.388E-06 0.178E-06 -.287E-06   0.000E+00 0.000E+00 0.000E+00   -.862E-07 0.225E-07 -.574E-07   0.221E-06 -.328E-06 0.214E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73360      5.04088      4.77671        -1.548474      0.237644     -1.298043
      5.26640      4.95912      5.22329         1.548473     -0.237645      1.298043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445055 eV

  energy  without entropy=       -6.72445055  energy(sigma->0) =       -6.72445055
 d Force =-0.1753813E-05[ 0.199E-03,-0.203E-03]  d Energy =-0.2061629E-05 0.308E-06
 d Force =-0.1277758E-05[ 0.290E-02,-0.290E-02]  d Ewald  =-0.1277995E-05 0.237E-09
 


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


    POTLOK:  cpu time      0.1371: real time      0.1371


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724451  see above
  kinetic energy EKIN   =         0.012748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  147.93 K)
  nose potential ES     =        -0.057593
  nose kinetic   EPS    =         0.046335
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722960 eV

  maximum distance moved by ions :      0.52E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.668 BETA=-0.690
    WAVPRE:  cpu time      0.0864: real time      0.0866
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.1418: real time      1.1435


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1082: real time      0.1082
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3545: real time      0.3546

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1339786E-05  (-0.3327756E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.59096E-05    rms(broyden)= 0.58242E-05
  rms(prec ) = 0.10868E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458091
  -Hartree energ DENC   =       -28.38048433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681122
  PAW double counting   =        26.93338818      -26.99295110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948040
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444911 eV

  energy without entropy =       -6.72444911  energy(sigma->0) =       -6.72444911


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1021851E-06  (-0.3442793E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458091
  -Hartree energ DENC   =       -28.38046470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680837
  PAW double counting   =        26.93336793      -26.99293076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949738
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444921 eV

  energy without entropy =       -6.72444921  energy(sigma->0) =       -6.72444921


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3671     alpha+bet : -0.0552

 val. band max:      -10.5547486898   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1620592999   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3926893898
 Fermi energy:       -10.4752695779

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1621      0.00000
      3       0.5290      0.00000
      4       0.9774      0.00000
      5       0.9792      0.00000
      6       1.3662      0.00000
      7       1.3749      0.00000
      8       1.3906      0.00000
      9       1.9902      0.00000
     10       2.2720      0.00000
     11       2.2942      0.00000
     12       2.7301      0.00000
     13       2.7388      0.00000
     14       2.7541      0.00000
     15       2.8588      0.00000
     16       2.8783      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.007  -0.009
 -4.041  -6.881   0.003  -0.014  -0.017
  0.001   0.003  -0.336  -0.002  -0.002
 -0.007  -0.014  -0.002  -0.326   0.012
 -0.009  -0.017  -0.002   0.012  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.051   0.270   0.332
 -0.392   0.052   0.007  -0.036  -0.044
 -0.051   0.007   0.001  -0.005  -0.006
  0.270  -0.036  -0.005   0.025   0.030
  0.332  -0.044  -0.006   0.030   0.037


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


    CHARGE:  cpu time      0.1372: real time      0.1372
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0847: real time      0.0847
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0973: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.50196    -2.44323     5.35585    -1.86975    -1.52024     9.90688
  Hartree    10.00911     8.78658     9.58478    -0.18812    -0.15295     0.99671
  E(xc)      -5.99249    -6.11681    -6.03564    -0.01954    -0.01588     0.10352
  Local     -24.08825   -16.34992   -21.40237     1.20467     0.97949    -6.38287
  n-local    -6.34468    -5.69117    -6.11792     0.10270     0.08350    -0.54411
  augment     0.24338     0.30006     0.26304     0.00891     0.00724    -0.04718
  Kinetic    17.47264    21.49635    18.86922     0.63227     0.51408    -3.35016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.81141    -0.00839     0.52671    -0.12885    -0.10478     0.68279
  in kB       1.30002    -0.01345     0.84388    -0.20644    -0.16787     1.09395
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.314      -0.013       0.866      -0.209      -0.165       1.077

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.166E+02 -.254E+01 0.135E+02   -.226E+02 0.347E+01 -.184E+02   0.447E+01 -.686E+00 0.364E+01   -.311E-05 0.119E-06 0.254E-05
   -.166E+02 0.254E+01 -.135E+02   0.226E+02 -.347E+01 0.184E+02   -.447E+01 0.686E+00 -.364E+01   0.265E-05 -.275E-06 -.260E-05
 -----------------------------------------------------------------------------------------------
   0.469E-06 0.182E-06 0.191E-06   0.000E+00 0.000E+00 0.000E+00   0.484E-07 0.103E-06 0.284E-07   -.462E-06 -.156E-06 -.657E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73034      5.04138      4.78075        -1.567395      0.240552     -1.274533
      5.26966      4.95862      5.21925         1.567395     -0.240552      1.274533
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444921 eV

  energy  without entropy=       -6.72444921  energy(sigma->0) =       -6.72444921
 d Force =-0.1281651E-05[ 0.157E-03,-0.159E-03]  d Energy =-0.1338367E-05 0.567E-07
 d Force =-0.1363323E-05[ 0.227E-02,-0.228E-02]  d Ewald  =-0.1363511E-05 0.188E-09
 


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


    POTLOK:  cpu time      0.1370: real time      0.1370


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724449  see above
  kinetic energy EKIN   =         0.010039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  116.50 K)
  nose potential ES     =        -0.051435
  nose kinetic   EPS    =         0.042856
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722989 eV

  maximum distance moved by ions :      0.46E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.679 BETA=-0.699
    WAVPRE:  cpu time      0.0841: real time      0.0841
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1455: real time      1.1470


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0912: real time      0.0913
    --------------------------------------------
      LOOP:  cpu time      0.3384: real time      0.3385

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3370261E-06  (-0.2338254E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.38021E-05    rms(broyden)= 0.37308E-05
  rms(prec ) = 0.49167E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458230
  -Hartree energ DENC   =       -28.38042142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680215
  PAW double counting   =        26.93273891      -26.99230146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953568
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444877 eV

  energy without entropy =       -6.72444877  energy(sigma->0) =       -6.72444877


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3463077E-07  (-0.3633005E-10)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458230
  -Hartree energ DENC   =       -28.38043712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680444
  PAW double counting   =        26.93277652      -26.99233925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952213
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444880 eV

  energy without entropy =       -6.72444880  energy(sigma->0) =       -6.72444880


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3642     alpha+bet : -0.0552

 val. band max:      -10.5547610643   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1594059750   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3953550893
 Fermi energy:       -10.4752713889

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1594      0.00000
      3       0.5291      0.00000
      4       0.9783      0.00000
      5       0.9801      0.00000
      6       1.3703      0.00000
      7       1.3793      0.00000
      8       1.3915      0.00000
      9       1.9941      0.00000
     10       2.2769      0.00000
     11       2.2967      0.00000
     12       2.7309      0.00000
     13       2.7399      0.00000
     14       2.7556      0.00000
     15       2.8689      0.00000
     16       2.8801      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.007  -0.009
 -4.041  -6.881   0.003  -0.014  -0.017
  0.001   0.003  -0.336  -0.002  -0.002
 -0.007  -0.014  -0.002  -0.327   0.012
 -0.009  -0.017  -0.002   0.012  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.051   0.265   0.335
 -0.392   0.052   0.007  -0.035  -0.044
 -0.051   0.007   0.001  -0.005  -0.006
  0.265  -0.035  -0.005   0.024   0.030
  0.335  -0.044  -0.006   0.030   0.038


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


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.76150    -2.43713     5.09021    -1.90937    -1.51081     9.84562
  Hartree    10.03567     8.78721     9.55759    -0.19210    -0.15201     0.99055
  E(xc)      -5.98978    -6.11674    -6.03840    -0.01995    -0.01579     0.10288
  Local     -24.25639   -16.35388   -21.23029     1.23020     0.97341    -6.34341
  n-local    -6.35888    -5.69151    -6.10339     0.10488     0.08298    -0.54075
  augment     0.24213     0.30004     0.26430     0.00910     0.00719    -0.04689
  Kinetic    17.38522    21.49431    18.95871     0.64567     0.51089    -3.32945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.82923    -0.00796     0.50847    -0.13158    -0.10413     0.67856
  in kB       1.32858    -0.01275     0.81466    -0.21082    -0.16683     1.08717
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.339      -0.013       0.832      -0.212      -0.165       1.073

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.167E+02 -.257E+01 0.132E+02   -.228E+02 0.351E+01 -.181E+02   0.452E+01 -.694E+00 0.358E+01   -.518E-05 0.805E-06 -.356E-05
   -.167E+02 0.257E+01 -.132E+02   0.228E+02 -.351E+01 0.181E+02   -.452E+01 0.694E+00 -.358E+01   0.516E-05 -.717E-06 0.362E-05
 -----------------------------------------------------------------------------------------------
   0.699E-07 -.103E-06 -.420E-07   0.000E+00 0.000E+00 0.000E+00   -.195E-06 -.403E-07 -.141E-07   -.189E-07 0.878E-07 0.534E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72749      5.04182      4.78438        -1.583942      0.243090     -1.253378
      5.27251      4.95818      5.21562         1.583942     -0.243090      1.253378
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444880 eV

  energy  without entropy=       -6.72444880  energy(sigma->0) =       -6.72444880
 d Force =-0.7449417E-06[ 0.124E-03,-0.126E-03]  d Energy =-0.4045804E-06-0.340E-06
 d Force =-0.1391473E-05[ 0.180E-02,-0.180E-02]  d Ewald  =-0.1391622E-05 0.149E-09
 


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


    POTLOK:  cpu time      0.1380: real time      0.1381


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724449  see above
  kinetic energy EKIN   =         0.007986
  kin. lattice  EKIN_LAT=         0.000000  (temperature   92.68 K)
  nose potential ES     =        -0.045537
  nose kinetic   EPS    =         0.038989
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723010 eV

  maximum distance moved by ions :      0.41E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.692 BETA=-0.710
    WAVPRE:  cpu time      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1281: real time      1.1296


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3431: real time      0.3433

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6174081E-06  (-0.1733084E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.46512E-05    rms(broyden)= 0.46224E-05
  rms(prec ) = 0.89542E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458368
  -Hartree energ DENC   =       -28.38049710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681386
  PAW double counting   =        26.93243209      -26.99199556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947155
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444815 eV

  energy without entropy =       -6.72444815  energy(sigma->0) =       -6.72444815


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1292: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6674683E-07  (-0.3790035E-10)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458368
  -Hartree energ DENC   =       -28.38047810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681096
  PAW double counting   =        26.93237302      -26.99193627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948795
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444822 eV

  energy without entropy =       -6.72444822  energy(sigma->0) =       -6.72444822


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3666     alpha+bet : -0.0552

 val. band max:      -10.5547439734   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1615368257   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3932071477
 Fermi energy:       -10.4752427860

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1615      0.00000
      3       0.5256      0.00000
      4       0.9779      0.00000
      5       0.9874      0.00000
      6       1.3605      0.00000
      7       1.3820      0.00000
      8       1.3907      0.00000
      9       1.9674      0.00000
     10       2.2930      0.00000
     11       2.2963      0.00000
     12       2.7207      0.00000
     13       2.7348      0.00000
     14       2.7688      0.00000
     15       2.8568      0.00000
     16       2.8821      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.007  -0.009
 -4.041  -6.881   0.003  -0.013  -0.017
  0.001   0.003  -0.336  -0.002  -0.002
 -0.007  -0.013  -0.002  -0.327   0.012
 -0.009  -0.017  -0.002   0.012  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.052   0.261   0.338
 -0.392   0.052   0.007  -0.035  -0.045
 -0.052   0.007   0.001  -0.005  -0.006
  0.261  -0.035  -0.005   0.023   0.030
  0.338  -0.045  -0.006   0.030   0.039


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


    CHARGE:  cpu time      0.1401: real time      0.1401
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.99222    -2.43171     4.85407    -1.94460    -1.50148     9.78498
  Hartree    10.05928     8.78776     9.53342    -0.19565    -0.15107     0.98445
  E(xc)      -5.98739    -6.11669    -6.04087    -0.02032    -0.01569     0.10224
  Local     -24.40584   -16.35739   -21.07731     1.25289     0.96740    -6.30433
  n-local    -6.37149    -5.69180    -6.09047     0.10681     0.08247    -0.53742
  augment     0.24104     0.30001     0.26542     0.00926     0.00715    -0.04660
  Kinetic    17.30749    21.49246    19.03823     0.65758     0.50773    -3.30894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.84505    -0.00761     0.49224    -0.13401    -0.10348     0.67438
  in kB       1.35393    -0.01220     0.78866    -0.21471    -0.16579     1.08048
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.362      -0.012       0.803      -0.216      -0.164       1.070

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.169E+02 -.259E+01 0.130E+02   -.231E+02 0.354E+01 -.178E+02   0.456E+01 -.700E+00 0.352E+01   0.696E-05 -.850E-06 0.205E-05
   -.169E+02 0.259E+01 -.130E+02   0.231E+02 -.354E+01 0.178E+02   -.456E+01 0.700E+00 -.352E+01   -.689E-05 0.819E-06 -.216E-05
 -----------------------------------------------------------------------------------------------
   -.675E-07 0.193E-07 0.111E-06   0.000E+00 0.000E+00 0.000E+00   -.484E-07 0.589E-08 0.277E-07   0.625E-07 -.313E-07 -.103E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72499      5.04220      4.78766        -1.598532      0.245325     -1.234289
      5.27501      4.95780      5.21234         1.598532     -0.245325      1.234289
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444822 eV

  energy  without entropy=       -6.72444822  energy(sigma->0) =       -6.72444822
 d Force =-0.3305493E-06[ 0.997E-04,-0.100E-03]  d Energy =-0.5852921E-06 0.255E-06
 d Force =-0.1383536E-05[ 0.144E-02,-0.144E-02]  d Ewald  =-0.1383652E-05 0.116E-09
 


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


    POTLOK:  cpu time      0.1369: real time      0.1369


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724448  see above
  kinetic energy EKIN   =         0.006426
  kin. lattice  EKIN_LAT=         0.000000  (temperature   74.57 K)
  nose potential ES     =        -0.039933
  nose kinetic   EPS    =         0.034929
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723026 eV

  maximum distance moved by ions :      0.37E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1397: real time      1.1413


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3445: real time      0.3445

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6767814E-05  (-0.5683080E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.10865E-02    rms(broyden)= 0.10768E-02
  rms(prec ) = 0.11867E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458504
  -Hartree energ DENC   =       -28.38045129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680900
  PAW double counting   =        26.93228514      -26.99184801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950769
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444138 eV

  energy without entropy =       -6.72444138  energy(sigma->0) =       -6.72444138


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0303: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3329

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2064349E-05  (-0.1413492E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.70589E-03    rms(broyden)= 0.70492E-03
  rms(prec ) = 0.78153E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7728
  2.7728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458504
  -Hartree energ DENC   =       -28.38040473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680271
  PAW double counting   =        26.93196102      -26.99152356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955035
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444345 eV

  energy without entropy =       -6.72444345  energy(sigma->0) =       -6.72444345


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0985: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3321: real time      0.3323

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2731092E-05  (-0.1333119E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.53700E-04    rms(broyden)= 0.52856E-04
  rms(prec ) = 0.81436E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8443
  1.0449  2.6437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458504
  -Hartree energ DENC   =       -28.38049307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681367
  PAW double counting   =        26.93198054      -26.99154370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947508
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444618 eV

  energy without entropy =       -6.72444618  energy(sigma->0) =       -6.72444618


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5462629E-06  (-0.1132811E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458504
  -Hartree energ DENC   =       -28.38048042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681153
  PAW double counting   =        26.93192537      -26.99148844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948622
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444672 eV

  energy without entropy =       -6.72444672  energy(sigma->0) =       -6.72444672


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3633     alpha+bet : -0.0552

 val. band max:      -10.5547431115   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1590894961   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3956536153
 Fermi energy:       -10.4752486933

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1591      0.00000
      3       0.5291      0.00000
      4       0.9789      0.00000
      5       0.9836      0.00000
      6       1.3674      0.00000
      7       1.3806      0.00000
      8       1.3954      0.00000
      9       1.9880      0.00000
     10       2.2842      0.00000
     11       2.2966      0.00000
     12       2.7293      0.00000
     13       2.7404      0.00000
     14       2.7616      0.00000
     15       2.8678      0.00000
     16       2.8809      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.007  -0.009
 -4.041  -6.881   0.003  -0.013  -0.018
  0.001   0.003  -0.336  -0.002  -0.002
 -0.007  -0.013  -0.002  -0.327   0.012
 -0.009  -0.018  -0.002   0.012  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.052   0.258   0.341
 -0.392   0.052   0.007  -0.034  -0.045
 -0.052   0.007   0.001  -0.005  -0.006
  0.258  -0.034  -0.005   0.022   0.030
  0.341  -0.045  -0.006   0.030   0.039


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


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.19856    -2.42686     4.64288    -1.97611    -1.49237     9.72572
  Hartree    10.08044     8.78826     9.51177    -0.19882    -0.15015     0.97848
  E(xc)      -5.98524    -6.11664    -6.04306    -0.02065    -0.01559     0.10162
  Local     -24.53956   -16.36053   -20.94045     1.27320     0.96153    -6.26614
  n-local    -6.38278    -5.69207    -6.07893     0.10854     0.08197    -0.53417
  augment     0.24006     0.29999     0.26643     0.00941     0.00711    -0.04632
  Kinetic    17.23787    21.49083    19.10952     0.66826     0.50464    -3.28886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.85909    -0.00727     0.47790    -0.13616    -0.10286     0.67033
  in kB       1.37641    -0.01165     0.76568    -0.21816    -0.16479     1.07399
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.383      -0.012       0.777      -0.219      -0.163       1.065

 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
 -----------------------------------------------------------------------------------------------
   0.170E+02 -.261E+01 0.129E+02   -.232E+02 0.357E+01 -.176E+02   0.460E+01 -.706E+00 0.347E+01   0.153E-04 -.269E-05 -.178E-04
   -.170E+02 0.261E+01 -.129E+02   0.232E+02 -.357E+01 0.176E+02   -.460E+01 0.706E+00 -.347E+01   -.152E-04 0.268E-05 0.179E-04
 -----------------------------------------------------------------------------------------------
   -.131E-06 0.811E-08 -.121E-06   0.000E+00 0.000E+00 0.000E+00   -.405E-07 0.103E-09 -.342E-07   0.987E-07 -.133E-07 0.619E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72277      5.04254      4.79064        -1.611445      0.247300     -1.216964
      5.27723      4.95746      5.20936         1.611445     -0.247300      1.216964
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444672 eV

  energy  without entropy=       -6.72444672  energy(sigma->0) =       -6.72444672
 d Force =-0.8536120E-07[ 0.808E-04,-0.810E-04]  d Energy =-0.1492857E-05 0.141E-05
 d Force =-0.1354226E-05[ 0.116E-02,-0.117E-02]  d Ewald  =-0.1354317E-05 0.909E-10
 


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


    POTLOK:  cpu time      0.1369: real time      0.1369


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.005235
  kin. lattice  EKIN_LAT=         0.000000  (temperature   60.75 K)
  nose potential ES     =        -0.034648
  nose kinetic   EPS    =         0.030822
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723037 eV

  maximum distance moved by ions :      0.34E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7994: real time      1.8013


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1042
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3484: real time      0.3486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4758077E-05  (-0.4662512E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.98078E-03    rms(broyden)= 0.97190E-03
  rms(prec ) = 0.10731E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458635
  -Hartree energ DENC   =       -28.38046791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681131
  PAW double counting   =        26.93183603      -26.99139900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949462
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444142 eV

  energy without entropy =       -6.72444142  energy(sigma->0) =       -6.72444142


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1104087E-05  (-0.1142244E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.63703E-03    rms(broyden)= 0.63614E-03
  rms(prec ) = 0.70710E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7670
  2.7670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458635
  -Hartree energ DENC   =       -28.38044019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680783
  PAW double counting   =        26.93175709      -26.99131973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952030
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444252 eV

  energy without entropy =       -6.72444252  energy(sigma->0) =       -6.72444252


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0984: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2557532E-05  (-0.9837231E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.48587E-04    rms(broyden)= 0.47826E-04
  rms(prec ) = 0.80716E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8425
  1.0415  2.6436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458635
  -Hartree energ DENC   =       -28.38046233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680974
  PAW double counting   =        26.93145742      -26.99102043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950226
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444508 eV

  energy without entropy =       -6.72444508  energy(sigma->0) =       -6.72444508


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6619830E-06  (-0.9562022E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458635
  -Hartree energ DENC   =       -28.38046894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681041
  PAW double counting   =        26.93146657      -26.99102961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949696
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444574 eV

  energy without entropy =       -6.72444574  energy(sigma->0) =       -6.72444574


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3689     alpha+bet : -0.0552

 val. band max:      -10.5547484798   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1642838688   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3904646110
 Fermi energy:       -10.4752964039

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1643      0.00000
      3       0.5287      0.00000
      4       0.9767      0.00000
      5       0.9814      0.00000
      6       1.3623      0.00000
      7       1.3713      0.00000
      8       1.3908      0.00000
      9       1.9828      0.00000
     10       2.2750      0.00000
     11       2.2905      0.00000
     12       2.7277      0.00000
     13       2.7377      0.00000
     14       2.7580      0.00000
     15       2.8580      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
 -2.344  -4.041   0.001  -0.007  -0.009
 -4.041  -6.881   0.003  -0.013  -0.018
  0.001   0.003  -0.336  -0.002  -0.002
 -0.007  -0.013  -0.002  -0.327   0.012
 -0.009  -0.018  -0.002   0.012  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.053   0.254   0.344
 -0.392   0.052   0.007  -0.034  -0.045
 -0.053   0.007   0.001  -0.005  -0.006
  0.254  -0.034  -0.005   0.022   0.029
  0.344  -0.045  -0.006   0.029   0.040


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


    CHARGE:  cpu time      0.1364: real time      0.1365
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0985: real time      0.0985
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.38431    -2.42249     4.45277    -2.00448    -1.48353     9.66824
  Hartree    10.09945     8.78871     9.49232    -0.20168    -0.14926     0.97270
  E(xc)      -5.98331    -6.11659    -6.04504    -0.02094    -0.01550     0.10102
  Local     -24.65990   -16.36337   -20.81730     1.29148     0.95583    -6.22911
  n-local    -6.39294    -5.69231    -6.06853     0.11010     0.08148    -0.53101
  augment     0.23918     0.29997     0.26734     0.00954     0.00707    -0.04604
  Kinetic    17.17531    21.48937    19.17356     0.67785     0.50166    -3.26943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87185    -0.00696     0.46486    -0.13812    -0.10225     0.66637
  in kB       1.39686    -0.01116     0.74478    -0.22129    -0.16382     1.06764
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.402      -0.011       0.755      -0.222      -0.163       1.060

 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
 -----------------------------------------------------------------------------------------------
   0.172E+02 -.263E+01 0.127E+02   -.234E+02 0.359E+01 -.173E+02   0.463E+01 -.711E+00 0.343E+01   0.657E-05 -.172E-05 -.153E-04
   -.172E+02 0.263E+01 -.127E+02   0.234E+02 -.359E+01 0.173E+02   -.463E+01 0.711E+00 -.343E+01   -.676E-05 0.177E-05 0.152E-04
 -----------------------------------------------------------------------------------------------
   0.244E-06 -.443E-07 0.176E-06   0.000E+00 0.000E+00 0.000E+00   0.958E-07 -.645E-08 0.720E-07   -.182E-06 0.418E-07 -.142E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72078      5.04284      4.79335        -1.622995      0.249064     -1.201142
      5.27922      4.95716      5.20665         1.622996     -0.249064      1.201142
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444574 eV

  energy  without entropy=       -6.72444574  energy(sigma->0) =       -6.72444574
 d Force = 0.1075156E-06[ 0.665E-04,-0.663E-04]  d Energy =-0.9807387E-06 0.109E-05
 d Force =-0.1313474E-05[ 0.955E-03,-0.958E-03]  d Ewald  =-0.1313545E-05 0.705E-10
 


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


    POTLOK:  cpu time      0.1385: real time      0.1385


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.004322
  kin. lattice  EKIN_LAT=         0.000000  (temperature   50.15 K)
  nose potential ES     =        -0.029701
  nose kinetic   EPS    =         0.026781
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723044 eV

  maximum distance moved by ions :      0.31E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7933: real time      1.7952


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2846225E-05  (-0.3876676E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448707 magnetization 

 Broyden mixing:
  rms(total) = 0.89554E-03    rms(broyden)= 0.88745E-03
  rms(prec ) = 0.97994E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458762
  -Hartree energ DENC   =       -28.38048201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681334
  PAW double counting   =        26.93145686      -26.99101995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948452
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444224 eV

  energy without entropy =       -6.72444224  energy(sigma->0) =       -6.72444224


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8096989E-06  (-0.9210049E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448707 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458762
  -Hartree energ DENC   =       -28.38044197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680740
  PAW double counting   =        26.93151265      -26.99107511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952007
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444305 eV

  energy without entropy =       -6.72444305  energy(sigma->0) =       -6.72444305


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3698     alpha+bet : -0.0552

 val. band max:      -10.5547600326   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1650022340   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3897577985
 Fermi energy:       -10.4753140701

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1650      0.00000
      3       0.5284      0.00000
      4       0.9767      0.00000
      5       0.9814      0.00000
      6       1.3629      0.00000
      7       1.3686      0.00000
      8       1.3897      0.00000
      9       1.9818      0.00000
     10       2.2743      0.00000
     11       2.2900      0.00000
     12       2.7272      0.00000
     13       2.7372      0.00000
     14       2.7577      0.00000
     15       2.8553      0.00000
     16       2.8727      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.013  -0.018
  0.001   0.003  -0.336  -0.002  -0.002
 -0.006  -0.013  -0.002  -0.328   0.012
 -0.009  -0.018  -0.002   0.012  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393  -0.053   0.251   0.346
 -0.393   0.052   0.007  -0.033  -0.046
 -0.053   0.007   0.001  -0.004  -0.006
  0.251  -0.033  -0.004   0.021   0.029
  0.346  -0.046  -0.006   0.029   0.040


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


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.55268    -2.41853     4.28043    -2.03019    -1.47500     9.61269
  Hartree    10.11687     8.78911     9.47450    -0.20429    -0.14839     0.96705
  E(xc)      -5.98129    -6.11654    -6.04709    -0.02125    -0.01540     0.10035
  Local     -24.76927   -16.36593   -20.70537     1.30809     0.95032    -6.19323
  n-local    -6.40219    -5.69253    -6.05906     0.11152     0.08101    -0.52795
  augment     0.23839     0.29996     0.26816     0.00967     0.00703    -0.04578
  Kinetic    17.11793    21.48804    19.23226     0.68665     0.49874    -3.25043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88287    -0.00668     0.45357    -0.13981    -0.10168     0.66270
  in kB       1.41451    -0.01070     0.72670    -0.22399    -0.16291     1.06176
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.419      -0.011       0.735      -0.225      -0.162       1.056

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+02 -.265E+01 0.125E+02   -.236E+02 0.362E+01 -.171E+02   0.466E+01 -.715E+00 0.339E+01   0.890E-04 -.148E-04 -.139E-03
   -.173E+02 0.265E+01 -.125E+02   0.236E+02 -.362E+01 0.171E+02   -.466E+01 0.715E+00 -.339E+01   -.888E-04 0.146E-04 0.140E-03
 -----------------------------------------------------------------------------------------------
   -.241E-06 0.178E-06 -.218E-06   0.000E+00 0.000E+00 0.000E+00   -.367E-07 0.401E-07 -.342E-07   0.182E-06 -.154E-06 0.190E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71900      5.04312      4.79585        -1.632720      0.250545     -1.187615
      5.28100      4.95688      5.20415         1.632720     -0.250545      1.187615
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444305 eV

  energy  without entropy=       -6.72444305  energy(sigma->0) =       -6.72444305
 d Force =-0.3415710E-05[ 0.481E-04,-0.549E-04]  d Energy =-0.2698509E-05-0.717E-06
 d Force =-0.1267881E-05[ 0.794E-03,-0.796E-03]  d Ewald  =-0.1267939E-05 0.584E-10
 


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


    POTLOK:  cpu time      0.1371: real time      0.1372


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.003614
  kin. lattice  EKIN_LAT=         0.000000  (temperature   41.93 K)
  nose potential ES     =        -0.025109
  nose kinetic   EPS    =         0.022887
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723051 eV

  maximum distance moved by ions :      0.28E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1332: real time      1.1346


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1015667E-05  (-0.3285857E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.80465E-03    rms(broyden)= 0.79609E-03
  rms(prec ) = 0.89429E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458884
  -Hartree energ DENC   =       -28.38047745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681349
  PAW double counting   =        26.93113331      -26.99069640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948944
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444122 eV

  energy without entropy =       -6.72444122  energy(sigma->0) =       -6.72444122


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1069825E-05  (-0.8019247E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.52391E-03    rms(broyden)= 0.52306E-03
  rms(prec ) = 0.59403E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7775
  2.7775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458884
  -Hartree energ DENC   =       -28.38042076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680563
  PAW double counting   =        26.93082648      -26.99038917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953973
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444229 eV

  energy without entropy =       -6.72444229  energy(sigma->0) =       -6.72444229


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0487: real time      0.0488
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3282

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2095603E-05  (-0.7682268E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.45195E-04    rms(broyden)= 0.44568E-04
  rms(prec ) = 0.83960E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8468
  1.0346  2.6590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458884
  -Hartree energ DENC   =       -28.38049928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681592
  PAW double counting   =        26.93082373      -26.99038695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947307
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444439 eV

  energy without entropy =       -6.72444439  energy(sigma->0) =       -6.72444439


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8494257E-06  (-0.9912924E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458884
  -Hartree energ DENC   =       -28.38049267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681453
  PAW double counting   =        26.93079515      -26.99035831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947919
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444524 eV

  energy without entropy =       -6.72444524  energy(sigma->0) =       -6.72444524


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3718     alpha+bet : -0.0552

 val. band max:      -10.5547395945   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670546688   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3876849257
 Fermi energy:       -10.4753045294

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1671      0.00000
      3       0.5287      0.00000
      4       0.9755      0.00000
      5       0.9800      0.00000
      6       1.3580      0.00000
      7       1.3680      0.00000
      8       1.3886      0.00000
      9       1.9808      0.00000
     10       2.2704      0.00000
     11       2.2873      0.00000
     12       2.7270      0.00000
     13       2.7359      0.00000
     14       2.7562      0.00000
     15       2.8533      0.00000
     16       2.8709      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.013  -0.018
  0.001   0.003  -0.336  -0.002  -0.002
 -0.006  -0.013  -0.002  -0.328   0.011
 -0.009  -0.018  -0.002   0.011  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.053   0.248   0.348
 -0.392   0.052   0.007  -0.033  -0.046
 -0.053   0.007   0.001  -0.004  -0.006
  0.248  -0.033  -0.004   0.021   0.029
  0.348  -0.046  -0.006   0.029   0.041


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


    CHARGE:  cpu time      0.1411: real time      0.1412
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0981: real time      0.0981
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.70626    -2.41492     4.12325    -2.05365    -1.46677     9.55911
  Hartree    10.13240     8.78948     9.45859    -0.20662    -0.14757     0.96172
  E(xc)      -5.97997    -6.11652    -6.04847    -0.02146    -0.01533     0.09988
  Local     -24.86846   -16.36827   -20.60384     1.32316     0.94503    -6.15880
  n-local    -6.41055    -5.69273    -6.05051     0.11280     0.08056    -0.52502
  augment     0.23767     0.29994     0.26893     0.00978     0.00700    -0.04553
  Kinetic    17.06686    21.48682    19.28456     0.69448     0.49599    -3.23252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89396    -0.00645     0.44225    -0.14151    -0.10109     0.65884
  in kB       1.43229    -0.01034     0.70856    -0.22673    -0.16196     1.05558
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.436      -0.010       0.716      -0.227      -0.161       1.051

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 0.124E+02   -.237E+02 0.364E+01 -.169E+02   0.469E+01 -.719E+00 0.335E+01   0.563E-05 -.182E-05 -.782E-05
   -.174E+02 0.266E+01 -.124E+02   0.237E+02 -.364E+01 0.169E+02   -.469E+01 0.719E+00 -.335E+01   -.565E-05 0.183E-05 0.780E-05
 -----------------------------------------------------------------------------------------------
   0.266E-07 -.988E-08 0.203E-07   0.000E+00 0.000E+00 0.000E+00   0.351E-08 -.309E-08 0.355E-08   -.200E-07 0.960E-08 -.156E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71738      5.04336      4.79815        -1.642838      0.252086     -1.173254
      5.28262      4.95664      5.20185         1.642838     -0.252086      1.173254
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444524 eV

  energy  without entropy=       -6.72444524  energy(sigma->0) =       -6.72444524
 d Force =-0.3027034E-05[ 0.468E-04,-0.528E-04]  d Energy = 0.2189487E-05-0.522E-05
 d Force =-0.1220500E-05[ 0.668E-03,-0.670E-03]  d Ewald  =-0.1220544E-05 0.441E-10
 


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


    POTLOK:  cpu time      0.1391: real time      0.1392


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.003065
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.56 K)
  nose potential ES     =        -0.020882
  nose kinetic   EPS    =         0.019202
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723062 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0866: real time      0.0867
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.8015: real time      1.8034


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0694
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0321: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1077: real time      0.1077
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3547: real time      0.3548

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4673199E-06  (-0.2790079E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.75874E-03    rms(broyden)= 0.75194E-03
  rms(prec ) = 0.82976E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459002
  -Hartree energ DENC   =       -28.38047663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681220
  PAW double counting   =        26.93071969      -26.99028273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949289
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444392 eV

  energy without entropy =       -6.72444392  energy(sigma->0) =       -6.72444392


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0278: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1274: real time      0.1276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5381947E-06  (-0.6809847E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459002
  -Hartree energ DENC   =       -28.38045371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680902
  PAW double counting   =        26.93073868      -26.99030129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951359
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444446 eV

  energy without entropy =       -6.72444446  energy(sigma->0) =       -6.72444446


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3715     alpha+bet : -0.0552

 val. band max:      -10.5547567975   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665985480   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3881582495
 Fermi energy:       -10.4753191909

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1666      0.00000
      3       0.5282      0.00000
      4       0.9759      0.00000
      5       0.9805      0.00000
      6       1.3612      0.00000
      7       1.3659      0.00000
      8       1.3884      0.00000
      9       1.9805      0.00000
     10       2.2713      0.00000
     11       2.2882      0.00000
     12       2.7267      0.00000
     13       2.7362      0.00000
     14       2.7562      0.00000
     15       2.8525      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
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.013  -0.018
  0.001   0.003  -0.336  -0.002  -0.002
 -0.006  -0.013  -0.002  -0.328   0.011
 -0.009  -0.018  -0.002   0.011  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.054   0.246   0.350
 -0.392   0.052   0.007  -0.032  -0.046
 -0.054   0.007   0.001  -0.004  -0.006
  0.246  -0.032  -0.004   0.020   0.029
  0.350  -0.046  -0.006   0.029   0.041


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


    CHARGE:  cpu time      0.1389: real time      0.1389
    FORLOC:  cpu time      0.0123: real time      0.0123
    FORNL :  cpu time      0.0144: real time      0.0144
    STRESS:  cpu time      0.0873: real time      0.0873
    FORHAR:  cpu time      0.0121: real time      0.0121
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.84751    -2.41160     3.97867    -2.07523    -1.45882     9.50734
  Hartree    10.14700     8.78983     9.44365    -0.20882    -0.14677     0.95646
  E(xc)      -5.97827    -6.11647    -6.05019    -0.02172    -0.01523     0.09926
  Local     -24.96020   -16.37043   -20.50995     1.33710     0.93990    -6.12536
  n-local    -6.41832    -5.69291    -6.04257     0.11399     0.08012    -0.52217
  augment     0.23701     0.29993     0.26962     0.00988     0.00696    -0.04528
  Kinetic    17.01877    21.48570    19.33378     0.70186     0.49327    -3.21482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90326    -0.00621     0.43276    -0.14293    -0.10056     0.65542
  in kB       1.44719    -0.00995     0.69336    -0.22900    -0.16112     1.05010
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.450      -0.010       0.699      -0.229      -0.160       1.046

 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
 -----------------------------------------------------------------------------------------------
   0.175E+02 -.268E+01 0.123E+02   -.238E+02 0.366E+01 -.167E+02   0.471E+01 -.723E+00 0.331E+01   0.692E-04 -.116E-04 -.118E-03
   -.175E+02 0.268E+01 -.123E+02   0.238E+02 -.366E+01 0.167E+02   -.471E+01 0.723E+00 -.331E+01   -.691E-04 0.116E-04 0.118E-03
 -----------------------------------------------------------------------------------------------
   -.109E-06 0.278E-07 -.790E-07   0.000E+00 0.000E+00 0.000E+00   -.157E-07 0.531E-08 -.135E-07   0.110E-06 -.302E-07 0.839E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71590      5.04359      4.80029        -1.650876      0.253309     -1.161661
      5.28410      4.95641      5.19971         1.650876     -0.253309      1.161661
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444446 eV

  energy  without entropy=       -6.72444446  energy(sigma->0) =       -6.72444446
 d Force =-0.2312062E-05[ 0.347E-04,-0.393E-04]  d Energy =-0.7785510E-06-0.153E-05
 d Force =-0.1176515E-05[ 0.571E-03,-0.573E-03]  d Ewald  =-0.1176554E-05 0.391E-10
 


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


    POTLOK:  cpu time      0.1392: real time      0.1392


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.002637
  kin. lattice  EKIN_LAT=         0.000000  (temperature   30.60 K)
  nose potential ES     =        -0.017031
  nose kinetic   EPS    =         0.015771
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723066 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0881: real time      0.0881
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0100: real time      0.0101
     LOOP+:  cpu time      1.1609: real time      1.1625


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1055: real time      0.1055
    MIXING:  cpu time      0.0968: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3473: real time      0.3475

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4567598E-06  (-0.2434753E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.69068E-03    rms(broyden)= 0.68334E-03
  rms(prec ) = 0.76771E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459115
  -Hartree energ DENC   =       -28.38049057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681465
  PAW double counting   =        26.93048942      -26.99005260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948193
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444346 eV

  energy without entropy =       -6.72444346  energy(sigma->0) =       -6.72444346


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1261: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7056864E-06  (-0.5942067E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459115
  -Hartree energ DENC   =       -28.38042329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680526
  PAW double counting   =        26.93013988      -26.98970271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444417 eV

  energy without entropy =       -6.72444417  energy(sigma->0) =       -6.72444417


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3712     alpha+bet : -0.0552

 val. band max:      -10.5547704448   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1664015224   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3883689225
 Fermi energy:       -10.4753323113

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1664      0.00000
      3       0.5288      0.00000
      4       0.9760      0.00000
      5       0.9803      0.00000
      6       1.3596      0.00000
      7       1.3679      0.00000
      8       1.3887      0.00000
      9       1.9814      0.00000
     10       2.2712      0.00000
     11       2.2882      0.00000
     12       2.7276      0.00000
     13       2.7362      0.00000
     14       2.7567      0.00000
     15       2.8532      0.00000
     16       2.8714      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.013  -0.018
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.013  -0.002  -0.328   0.011
 -0.009  -0.018  -0.003   0.011  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.054   0.243   0.351
 -0.392   0.052   0.007  -0.032  -0.046
 -0.054   0.007   0.001  -0.004  -0.006
  0.243  -0.032  -0.004   0.020   0.029
  0.351  -0.046  -0.006   0.029   0.042


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


    CHARGE:  cpu time      0.1416: real time      0.1416
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0144: real time      0.0144
    STRESS:  cpu time      0.0873: real time      0.0873
    FORHAR:  cpu time      0.0125: real time      0.0125
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.97827    -2.40852     3.84484    -2.09521    -1.45113     9.45726
  Hartree    10.16041     8.79015     9.42995    -0.21082    -0.14599     0.95141
  E(xc)      -5.97692    -6.11644    -6.05157    -0.02192    -0.01515     0.09874
  Local     -25.04493   -16.37243   -20.42324     1.34997     0.93494    -6.09309
  n-local    -6.42547    -5.69309    -6.03526     0.11509     0.07970    -0.51942
  augment     0.23640     0.29992     0.27027     0.00997     0.00693    -0.04505
  Kinetic    16.97470    21.48466    19.37892     0.70861     0.49066    -3.19786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91221    -0.00600     0.42365    -0.14431    -0.10004     0.65200
  in kB       1.46152    -0.00961     0.67877    -0.23122    -0.16028     1.04461
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.464      -0.010       0.684      -0.232      -0.160       1.041

 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
 -----------------------------------------------------------------------------------------------
   0.175E+02 -.269E+01 0.121E+02   -.239E+02 0.367E+01 -.166E+02   0.474E+01 -.727E+00 0.328E+01   0.684E-04 -.120E-04 -.133E-03
   -.175E+02 0.269E+01 -.121E+02   0.239E+02 -.367E+01 0.166E+02   -.474E+01 0.727E+00 -.328E+01   -.683E-04 0.120E-04 0.133E-03
 -----------------------------------------------------------------------------------------------
   -.117E-07 0.852E-08 -.154E-07   0.000E+00 0.000E+00 0.000E+00   -.282E-08 0.194E-08 -.262E-08   0.257E-07 -.839E-08 0.315E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71453      5.04380      4.80229        -1.658864      0.254520     -1.149989
      5.28547      4.95620      5.19771         1.658864     -0.254520      1.149989
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444417 eV

  energy  without entropy=       -6.72444417  energy(sigma->0) =       -6.72444417
 d Force =-0.4502586E-05[ 0.300E-04,-0.390E-04]  d Energy =-0.2892681E-06-0.421E-05
 d Force =-0.1135258E-05[ 0.495E-03,-0.497E-03]  d Ewald  =-0.1135288E-05 0.300E-10
 


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


    POTLOK:  cpu time      0.1382: real time      0.1383


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.002301
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.70 K)
  nose potential ES     =        -0.013561
  nose kinetic   EPS    =         0.012630
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723073 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0845: real time      0.0845
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1508: real time      1.1522


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0695
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0276: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1064: real time      0.1064
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3495: real time      0.3497

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3988274E-06  (-0.2141017E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.64536E-03    rms(broyden)= 0.63843E-03
  rms(prec ) = 0.71974E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459225
  -Hartree energ DENC   =       -28.38049876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681644
  PAW double counting   =        26.93023896      -26.98980217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947622
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444306 eV

  energy without entropy =       -6.72444306  energy(sigma->0) =       -6.72444306


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1266: real time      0.1267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7513400E-06  (-0.5270056E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459225
  -Hartree energ DENC   =       -28.38045708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681062
  PAW double counting   =        26.92998422      -26.98954719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951306
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444381 eV

  energy without entropy =       -6.72444381  energy(sigma->0) =       -6.72444381


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3719     alpha+bet : -0.0552

 val. band max:      -10.5547565279   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672225023   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3875340256
 Fermi energy:       -10.4753234263

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1672      0.00000
      3       0.5290      0.00000
      4       0.9756      0.00000
      5       0.9797      0.00000
      6       1.3574      0.00000
      7       1.3680      0.00000
      8       1.3881      0.00000
      9       1.9816      0.00000
     10       2.2696      0.00000
     11       2.2872      0.00000
     12       2.7277      0.00000
     13       2.7353      0.00000
     14       2.7564      0.00000
     15       2.8521      0.00000
     16       2.8706      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.012  -0.018
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.012  -0.002  -0.328   0.011
 -0.009  -0.018  -0.003   0.011  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.054   0.241   0.353
 -0.392   0.052   0.007  -0.032  -0.047
 -0.054   0.007   0.001  -0.004  -0.006
  0.241  -0.032  -0.004   0.020   0.029
  0.353  -0.047  -0.006   0.029   0.042


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


    CHARGE:  cpu time      0.1397: real time      0.1397
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0144: real time      0.0144
    STRESS:  cpu time      0.0882: real time      0.0882
    FORHAR:  cpu time      0.0125: real time      0.0125
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.10025    -2.40565     3.71999    -2.11384    -1.44366     9.40863
  Hartree    10.17288     8.79044     9.41718    -0.21270    -0.14524     0.94652
  E(xc)      -5.97567    -6.11641    -6.05286    -0.02212    -0.01507     0.09824
  Local     -25.12393   -16.37429   -20.34237     1.36197     0.93013    -6.06176
  n-local    -6.43214    -5.69324    -6.02843     0.11611     0.07929    -0.51675
  augment     0.23583     0.29990     0.27087     0.01006     0.00689    -0.04482
  Kinetic    16.93364    21.48369    19.42094     0.71491     0.48814    -3.18142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.92061    -0.00581     0.41505    -0.14560    -0.09953     0.64865
  in kB       1.47498    -0.00931     0.66499    -0.23327    -0.15946     1.03925
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.477      -0.009       0.670      -0.234      -0.159       1.036

 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
 -----------------------------------------------------------------------------------------------
   0.176E+02 -.270E+01 0.120E+02   -.240E+02 0.369E+01 -.164E+02   0.476E+01 -.730E+00 0.325E+01   0.671E-04 -.117E-04 -.120E-03
   -.176E+02 0.270E+01 -.120E+02   0.240E+02 -.369E+01 0.164E+02   -.476E+01 0.730E+00 -.325E+01   -.671E-04 0.117E-04 0.120E-03
 -----------------------------------------------------------------------------------------------
   -.221E-07 0.102E-07 -.115E-07   0.000E+00 0.000E+00 0.000E+00   -.256E-08 0.199E-08 -.112E-08   0.231E-07 -.856E-08 0.140E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71327      5.04400      4.80417        -1.666271      0.255647     -1.138998
      5.28673      4.95600      5.19583         1.666271     -0.255647      1.138998
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444381 eV

  energy  without entropy=       -6.72444381  energy(sigma->0) =       -6.72444381
 d Force =-0.3976596E-05[ 0.264E-04,-0.343E-04]  d Energy =-0.3531737E-06-0.362E-05
 d Force =-0.1098933E-05[ 0.435E-03,-0.437E-03]  d Ewald  =-0.1098958E-05 0.250E-10
 


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


    POTLOK:  cpu time      0.1392: real time      0.1392


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.002038
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.65 K)
  nose potential ES     =        -0.010478
  nose kinetic   EPS    =         0.009805
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723079 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0038
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0839: real time      0.0839
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1530: real time      1.1575


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1103: real time      0.1103
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3510: real time      0.3510

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5696282E-07  (-0.1911109E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.60774E-03    rms(broyden)= 0.60121E-03
  rms(prec ) = 0.67836E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459332
  -Hartree energ DENC   =       -28.38049680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681621
  PAW double counting   =        26.92995123      -26.98951442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947908
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444312 eV

  energy without entropy =       -6.72444312  energy(sigma->0) =       -6.72444312


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0517
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1275: real time      0.1276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7791019E-06  (-0.4798488E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459332
  -Hartree energ DENC   =       -28.38043410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680719
  PAW double counting   =        26.92969425      -26.98925706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953393
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444390 eV

  energy without entropy =       -6.72444390  energy(sigma->0) =       -6.72444390


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3727     alpha+bet : -0.0552

 val. band max:      -10.5547669648   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679444286   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3868225362
 Fermi energy:       -10.4753380747

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1679      0.00000
      3       0.5290      0.00000
      4       0.9752      0.00000
      5       0.9792      0.00000
      6       1.3562      0.00000
      7       1.3673      0.00000
      8       1.3876      0.00000
      9       1.9814      0.00000
     10       2.2682      0.00000
     11       2.2863      0.00000
     12       2.7276      0.00000
     13       2.7347      0.00000
     14       2.7559      0.00000
     15       2.8510      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
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.012  -0.018
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.012  -0.002  -0.328   0.011
 -0.009  -0.018  -0.003   0.011  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.054   0.239   0.354
 -0.392   0.052   0.007  -0.032  -0.047
 -0.054   0.007   0.001  -0.004  -0.006
  0.239  -0.032  -0.004   0.019   0.028
  0.354  -0.047  -0.006   0.028   0.042


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


    CHARGE:  cpu time      0.1370: real time      0.1371
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0143: real time      0.0143
    STRESS:  cpu time      0.0870: real time      0.0870
    FORHAR:  cpu time      0.0123: real time      0.0123
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.21491    -2.40296     3.60263    -2.13135    -1.43638     9.36122
  Hartree    10.18460     8.79072     9.40518    -0.21446    -0.14451     0.94175
  E(xc)      -5.97448    -6.11638    -6.05406    -0.02230    -0.01500     0.09774
  Local     -25.19820   -16.37604   -20.26637     1.37325     0.92544    -6.03122
  n-local    -6.43841    -5.69339    -6.02202     0.11708     0.07889    -0.51415
  augment     0.23529     0.29989     0.27143     0.01015     0.00685    -0.04459
  Kinetic    16.89507    21.48279    19.46043     0.72083     0.48568    -3.16540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.92853    -0.00562     0.40697    -0.14680    -0.09903     0.64537
  in kB       1.48767    -0.00900     0.65204    -0.23521    -0.15866     1.03400
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.490      -0.009       0.656      -0.235      -0.158       1.031

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+02 -.271E+01 0.119E+02   -.241E+02 0.370E+01 -.163E+02   0.478E+01 -.733E+00 0.322E+01   0.560E-04 -.101E-04 -.117E-03
   -.177E+02 0.271E+01 -.119E+02   0.241E+02 -.370E+01 0.163E+02   -.478E+01 0.733E+00 -.322E+01   -.560E-04 0.101E-04 0.117E-03
 -----------------------------------------------------------------------------------------------
   -.440E-08 0.248E-08 -.284E-08   0.000E+00 0.000E+00 0.000E+00   0.983E-09 0.176E-09 0.206E-09   0.460E-08 -.185E-08 0.447E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71208      5.04418      4.80596        -1.673198      0.256702     -1.128579
      5.28792      4.95582      5.19404         1.673198     -0.256702      1.128579
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444390 eV

  energy  without entropy=       -6.72444390  energy(sigma->0) =       -6.72444390
 d Force =-0.3585911E-05[ 0.235E-04,-0.306E-04]  d Energy = 0.8472472E-07-0.367E-05
 d Force =-0.1068142E-05[ 0.388E-03,-0.390E-03]  d Ewald  =-0.1068166E-05 0.242E-10
 


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


    POTLOK:  cpu time      0.1381: real time      0.1382


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.001833
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.27 K)
  nose potential ES     =        -0.007787
  nose kinetic   EPS    =         0.007314
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723084 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0847: real time      0.0847
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1501: real time      1.1517


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1069: real time      0.1069
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3475: real time      0.3476

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3168630E-06  (-0.1732141E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.57800E-03    rms(broyden)= 0.57179E-03
  rms(prec ) = 0.64537E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459436
  -Hartree energ DENC   =       -28.38050318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681713
  PAW double counting   =        26.92974723      -26.98931049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947492
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444344 eV

  energy without entropy =       -6.72444344  energy(sigma->0) =       -6.72444344


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0480: real time      0.0479
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7541840E-06  (-0.4356869E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459436
  -Hartree energ DENC   =       -28.38044983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680945
  PAW double counting   =        26.92951046      -26.98907343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952162
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444419 eV

  energy without entropy =       -6.72444419  energy(sigma->0) =       -6.72444419


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3731     alpha+bet : -0.0552

 val. band max:      -10.5547608087   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683149352   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3864458735
 Fermi energy:       -10.4753341497

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1683      0.00000
      3       0.5290      0.00000
      4       0.9750      0.00000
      5       0.9789      0.00000
      6       1.3558      0.00000
      7       1.3667      0.00000
      8       1.3873      0.00000
      9       1.9813      0.00000
     10       2.2674      0.00000
     11       2.2859      0.00000
     12       2.7275      0.00000
     13       2.7344      0.00000
     14       2.7555      0.00000
     15       2.8505      0.00000
     16       2.8695      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.012  -0.018
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.012  -0.002  -0.329   0.011
 -0.009  -0.018  -0.003   0.011  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.055   0.237   0.356
 -0.392   0.052   0.007  -0.031  -0.047
 -0.055   0.007   0.001  -0.004  -0.007
  0.237  -0.031  -0.004   0.019   0.028
  0.356  -0.047  -0.007   0.028   0.043


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


    CHARGE:  cpu time      0.1385: real time      0.1385
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0869: real time      0.0869
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.32352    -2.40040     3.49147    -2.14793    -1.42924     9.31477
  Hartree    10.19571     8.79098     9.39381    -0.21613    -0.14379     0.93708
  E(xc)      -5.97337    -6.11636    -6.05521    -0.02247    -0.01492     0.09726
  Local     -25.26854   -16.37769   -20.19438     1.38394     0.92084    -6.00130
  n-local    -6.44435    -5.69353    -6.01594     0.11799     0.07850    -0.51160
  augment     0.23478     0.29988     0.27196     0.01023     0.00682    -0.04437
  Kinetic    16.85851    21.48193    19.49784     0.72643     0.48327    -3.14969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.93602    -0.00545     0.39930    -0.14795    -0.09854     0.64217
  in kB       1.49967    -0.00873     0.63975    -0.23704    -0.15787     1.02887
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.501      -0.009       0.644      -0.237      -0.157       1.026

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.178E+02 -.273E+01 0.118E+02   -.242E+02 0.372E+01 -.161E+02   0.479E+01 -.736E+00 0.319E+01   0.550E-04 -.987E-05 -.109E-03
   -.178E+02 0.273E+01 -.118E+02   0.242E+02 -.372E+01 0.161E+02   -.479E+01 0.736E+00 -.319E+01   -.550E-04 0.987E-05 0.109E-03
 -----------------------------------------------------------------------------------------------
   0.908E-08 -.305E-08 0.636E-08   0.000E+00 0.000E+00 0.000E+00   0.234E-08 -.815E-09 0.153E-08   -.801E-08 0.316E-08 -.297E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71096      5.04435      4.80767        -1.679729      0.257697     -1.118625
      5.28904      4.95565      5.19233         1.679729     -0.257697      1.118625
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444419 eV

  energy  without entropy=       -6.72444419  energy(sigma->0) =       -6.72444419
 d Force =-0.3295239E-05[ 0.212E-04,-0.278E-04]  d Energy = 0.2919451E-06-0.359E-05
 d Force =-0.1043223E-05[ 0.352E-03,-0.354E-03]  d Ewald  =-0.1043242E-05 0.193E-10
 


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


    POTLOK:  cpu time      0.1390: real time      0.1390


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.001674
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.42 K)
  nose potential ES     =        -0.005491
  nose kinetic   EPS    =         0.005173
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723089 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0846: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1456: real time      1.1471


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0695
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3492: real time      0.3494

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4029257E-06  (-0.1594211E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.55550E-03    rms(broyden)= 0.54952E-03
  rms(prec ) = 0.62028E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459539
  -Hartree energ DENC   =       -28.38050025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681654
  PAW double counting   =        26.92952460      -26.98908783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947872
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444384 eV

  energy without entropy =       -6.72444384  energy(sigma->0) =       -6.72444384


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0516
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1264: real time      0.1265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6749632E-06  (-0.3828685E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459539
  -Hartree energ DENC   =       -28.38048635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681456
  PAW double counting   =        26.92932233      -26.98888562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949125
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444451 eV

  energy without entropy =       -6.72444451  energy(sigma->0) =       -6.72444451


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3732     alpha+bet : -0.0552

 val. band max:      -10.5547456227   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683953791   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3863502436
 Fermi energy:       -10.4753193678

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1684      0.00000
      3       0.5289      0.00000
      4       0.9749      0.00000
      5       0.9788      0.00000
      6       1.3559      0.00000
      7       1.3664      0.00000
      8       1.3872      0.00000
      9       1.9814      0.00000
     10       2.2671      0.00000
     11       2.2858      0.00000
     12       2.7275      0.00000
     13       2.7344      0.00000
     14       2.7552      0.00000
     15       2.8503      0.00000
     16       2.8694      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.012  -0.018
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.012  -0.002  -0.329   0.011
 -0.009  -0.018  -0.003   0.011  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.055   0.234   0.357
 -0.392   0.052   0.007  -0.031  -0.047
 -0.055   0.007   0.001  -0.004  -0.007
  0.234  -0.031  -0.004   0.019   0.028
  0.357  -0.047  -0.007   0.028   0.043


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


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.42720    -2.39797     3.38536    -2.16376    -1.42221     9.26901
  Hartree    10.20631     8.79123     9.38296    -0.21772    -0.14308     0.93248
  E(xc)      -5.97230    -6.11634    -6.05631    -0.02263    -0.01485     0.09678
  Local     -25.33569   -16.37927   -20.12564     1.39413     0.91631    -5.97181
  n-local    -6.45002    -5.69366    -6.01013     0.11886     0.07811    -0.50908
  augment     0.23429     0.29987     0.27247     0.01030     0.00678    -0.04415
  Kinetic    16.82360    21.48111    19.53355     0.73178     0.48089    -3.13422
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.94314    -0.00529     0.39199    -0.14904    -0.09805     0.63901
  in kB       1.51108    -0.00847     0.62804    -0.23879    -0.15710     1.02381
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.513      -0.008       0.632      -0.239      -0.157       1.021

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.178E+02 -.274E+01 0.117E+02   -.243E+02 0.373E+01 -.160E+02   0.481E+01 -.738E+00 0.316E+01   0.585E-04 -.106E-04 -.998E-04
   -.178E+02 0.274E+01 -.117E+02   0.243E+02 -.373E+01 0.160E+02   -.481E+01 0.738E+00 -.316E+01   -.585E-04 0.106E-04 0.998E-04
 -----------------------------------------------------------------------------------------------
   0.334E-08 -.394E-08 -.704E-08   0.000E+00 0.000E+00 0.000E+00   0.211E-09 -.867E-09 -.167E-08   -.349E-08 0.441E-08 0.518E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70990      5.04451      4.80932        -1.685945      0.258644     -1.109041
      5.29010      4.95549      5.19068         1.685945     -0.258644      1.109041
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444451 eV

  energy  without entropy=       -6.72444451  energy(sigma->0) =       -6.72444451
 d Force =-0.3060435E-05[ 0.195E-04,-0.256E-04]  d Energy = 0.3237049E-06-0.338E-05
 d Force =-0.1024385E-05[ 0.324E-03,-0.326E-03]  d Ewald  =-0.1024405E-05 0.193E-10
 


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


    POTLOK:  cpu time      0.1382: real time      0.1382


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.001552
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.01 K)
  nose potential ES     =        -0.003593
  nose kinetic   EPS    =         0.003393
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723093 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0880: real time      0.0881
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.1428: real time      1.1445


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0687
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3688650E-06  (-0.1489729E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.53828E-03    rms(broyden)= 0.53252E-03
  rms(prec ) = 0.60093E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459640
  -Hartree energ DENC   =       -28.38049358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681531
  PAW double counting   =        26.92929214      -26.98885533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948558
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444421 eV

  energy without entropy =       -6.72444421  energy(sigma->0) =       -6.72444421


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5996877E-06  (-0.3492012E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459640
  -Hartree energ DENC   =       -28.38050211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681665
  PAW double counting   =        26.92913751      -26.98870089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947880
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444481 eV

  energy without entropy =       -6.72444481  energy(sigma->0) =       -6.72444481


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3731     alpha+bet : -0.0552

 val. band max:      -10.5547393977   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682900141   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3864493837
 Fermi energy:       -10.4753124207

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1683      0.00000
      3       0.5290      0.00000
      4       0.9750      0.00000
      5       0.9787      0.00000
      6       1.3562      0.00000
      7       1.3664      0.00000
      8       1.3873      0.00000
      9       1.9817      0.00000
     10       2.2671      0.00000
     11       2.2860      0.00000
     12       2.7276      0.00000
     13       2.7344      0.00000
     14       2.7551      0.00000
     15       2.8505      0.00000
     16       2.8695      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.012  -0.018
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.012  -0.002  -0.329   0.011
 -0.009  -0.018  -0.003   0.011  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.055   0.233   0.358
 -0.392   0.052   0.007  -0.031  -0.047
 -0.055   0.007   0.001  -0.004  -0.007
  0.233  -0.031  -0.004   0.018   0.028
  0.358  -0.047  -0.007   0.028   0.043


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


    CHARGE:  cpu time      0.1372: real time      0.1373
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0963: real time      0.0963
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.52694    -2.39562     3.28327    -2.17898    -1.41524     9.22366
  Hartree    10.21651     8.79147     9.37251    -0.21925    -0.14238     0.92792
  E(xc)      -5.97127    -6.11632    -6.05737    -0.02279    -0.01478     0.09631
  Local     -25.40030   -16.38078   -20.05952     1.40394     0.91182    -5.94259
  n-local    -6.45547    -5.69379    -6.00455     0.11969     0.07773    -0.50659
  augment     0.23383     0.29986     0.27295     0.01038     0.00674    -0.04393
  Kinetic    16.79002    21.48032    19.56792     0.73692     0.47853    -3.11889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.95001    -0.00513     0.38496    -0.15009    -0.09758     0.63588
  in kB       1.52208    -0.00821     0.61678    -0.24047    -0.15633     1.01879
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.523      -0.008       0.620      -0.241      -0.156       1.017

 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
 -----------------------------------------------------------------------------------------------
   0.179E+02 -.274E+01 0.116E+02   -.244E+02 0.375E+01 -.159E+02   0.483E+01 -.741E+00 0.314E+01   0.578E-04 -.104E-04 -.957E-04
   -.179E+02 0.274E+01 -.116E+02   0.244E+02 -.375E+01 0.159E+02   -.483E+01 0.741E+00 -.314E+01   -.577E-04 0.104E-04 0.957E-04
 -----------------------------------------------------------------------------------------------
   -.226E-07 -.273E-08 -.218E-07   0.000E+00 0.000E+00 0.000E+00   -.483E-08 -.698E-09 -.499E-08   0.180E-07 0.488E-08 0.202E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70888      5.04467      4.81092        -1.691893      0.259551     -1.099746
      5.29112      4.95533      5.18908         1.691893     -0.259551      1.099746
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444481 eV

  energy  without entropy=       -6.72444481  energy(sigma->0) =       -6.72444481
 d Force =-0.2880906E-05[ 0.182E-04,-0.239E-04]  d Energy = 0.2935894E-06-0.317E-05
 d Force =-0.1011784E-05[ 0.302E-03,-0.304E-03]  d Ewald  =-0.1011801E-05 0.179E-10
 


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


    POTLOK:  cpu time      0.1378: real time      0.1378


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.001462
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.96 K)
  nose potential ES     =        -0.002095
  nose kinetic   EPS    =         0.001981
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723096 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0846: real time      0.0848
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.1342: real time      1.1359


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3452: real time      0.3453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2754981E-06  (-0.1413771E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.52470E-03    rms(broyden)= 0.51914E-03
  rms(prec ) = 0.58578E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459740
  -Hartree energ DENC   =       -28.38049599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681538
  PAW double counting   =        26.92910324      -26.98866645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948450
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444448 eV

  energy without entropy =       -6.72444448  energy(sigma->0) =       -6.72444448


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5543301E-06  (-0.3351411E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459740
  -Hartree energ DENC   =       -28.38050159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681633
  PAW double counting   =        26.92897607      -26.98853940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948028
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444504 eV

  energy without entropy =       -6.72444504  energy(sigma->0) =       -6.72444504


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3729     alpha+bet : -0.0552

 val. band max:      -10.5547401393   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680830632   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3866570760
 Fermi energy:       -10.4753117912

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1681      0.00000
      3       0.5290      0.00000
      4       0.9751      0.00000
      5       0.9787      0.00000
      6       1.3566      0.00000
      7       1.3666      0.00000
      8       1.3875      0.00000
      9       1.9820      0.00000
     10       2.2672      0.00000
     11       2.2862      0.00000
     12       2.7278      0.00000
     13       2.7345      0.00000
     14       2.7551      0.00000
     15       2.8508      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
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.012  -0.018
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.012  -0.002  -0.329   0.011
 -0.009  -0.018  -0.003   0.011  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.055   0.231   0.360
 -0.392   0.052   0.007  -0.030  -0.048
 -0.055   0.007   0.001  -0.004  -0.007
  0.231  -0.030  -0.004   0.018   0.028
  0.360  -0.048  -0.007   0.028   0.044


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


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0964: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.62365    -2.39335     3.18430    -2.19374    -1.40828     9.17842
  Hartree    10.22641     8.79170     9.36239    -0.22073    -0.14168     0.92336
  E(xc)      -5.97027    -6.11629    -6.05840    -0.02294    -0.01470     0.09584
  Local     -25.46293   -16.38225   -19.99541     1.41344     0.90734    -5.91345
  n-local    -6.46076    -5.69392    -5.99914     0.12050     0.07734    -0.50411
  augment     0.23337     0.29985     0.27342     0.01045     0.00671    -0.04371
  Kinetic    16.75747    21.47956    19.60123     0.74191     0.47618    -3.10359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.95667    -0.00497     0.37815    -0.15111    -0.09710     0.63276
  in kB       1.53275    -0.00797     0.60587    -0.24211    -0.15557     1.01380
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.534      -0.008       0.609      -0.242      -0.155       1.012

 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
 -----------------------------------------------------------------------------------------------
   0.179E+02 -.275E+01 0.115E+02   -.245E+02 0.376E+01 -.157E+02   0.485E+01 -.743E+00 0.311E+01   0.555E-04 -.100E-04 -.937E-04
   -.179E+02 0.275E+01 -.115E+02   0.245E+02 -.376E+01 0.157E+02   -.485E+01 0.743E+00 -.311E+01   -.555E-04 0.100E-04 0.937E-04
 -----------------------------------------------------------------------------------------------
   -.296E-07 -.129E-08 -.222E-07   0.000E+00 0.000E+00 0.000E+00   -.537E-08 -.384E-09 -.430E-08   0.263E-07 0.427E-08 0.223E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70789      5.04482      4.81248        -1.697636      0.260428     -1.090669
      5.29211      4.95518      5.18752         1.697636     -0.260428      1.090669
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444504 eV

  energy  without entropy=       -6.72444504  energy(sigma->0) =       -6.72444504
 d Force =-0.2769249E-05[ 0.172E-04,-0.227E-04]  d Energy = 0.2301406E-06-0.300E-05
 d Force =-0.1005557E-05[ 0.287E-03,-0.289E-03]  d Ewald  =-0.1005571E-05 0.146E-10
 


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


    POTLOK:  cpu time      0.1359: real time      0.1365


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.001398
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.22 K)
  nose potential ES     =        -0.000997
  nose kinetic   EPS    =         0.000945
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723100 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1309: real time      1.1329


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0970: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3435

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1817342E-06  (-0.1362853E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.51511E-03    rms(broyden)= 0.50967E-03
  rms(prec ) = 0.57499E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459841
  -Hartree energ DENC   =       -28.38049521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681502
  PAW double counting   =        26.92894518      -26.98850840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948610
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444467 eV

  energy without entropy =       -6.72444467  energy(sigma->0) =       -6.72444467


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5204128E-06  (-0.3245865E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459841
  -Hartree energ DENC   =       -28.38050320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681636
  PAW double counting   =        26.92883770      -26.98840104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947985
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444519 eV

  energy without entropy =       -6.72444519  energy(sigma->0) =       -6.72444519


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3726     alpha+bet : -0.0552

 val. band max:      -10.5547399266   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678437260   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3868962006
 Fermi energy:       -10.4753099839

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1678      0.00000
      3       0.5290      0.00000
      4       0.9751      0.00000
      5       0.9787      0.00000
      6       1.3570      0.00000
      7       1.3669      0.00000
      8       1.3877      0.00000
      9       1.9824      0.00000
     10       2.2674      0.00000
     11       2.2865      0.00000
     12       2.7280      0.00000
     13       2.7347      0.00000
     14       2.7551      0.00000
     15       2.8512      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
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.012  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.012  -0.002  -0.329   0.011
 -0.009  -0.019  -0.003   0.011  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.055   0.229   0.361
 -0.392   0.052   0.007  -0.030  -0.048
 -0.055   0.007   0.001  -0.004  -0.007
  0.229  -0.030  -0.004   0.018   0.028
  0.361  -0.048  -0.007   0.028   0.044


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


    CHARGE:  cpu time      0.1378: real time      0.1378
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.71813    -2.39114     3.08761    -2.20815    -1.40130     9.13301
  Hartree    10.23607     8.79192     9.35250    -0.22218    -0.14098     0.91879
  E(xc)      -5.96929    -6.11627    -6.05940    -0.02309    -0.01463     0.09536
  Local     -25.52413   -16.38369   -19.93278     1.42273     0.90284    -5.88419
  n-local    -6.46593    -5.69404    -5.99385     0.12129     0.07696    -0.50162
  augment     0.23293     0.29984     0.27388     0.01052     0.00668    -0.04350
  Kinetic    16.72565    21.47881    19.63379     0.74678     0.47381    -3.08823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.96317    -0.00482     0.37150    -0.15210    -0.09662     0.62963
  in kB       1.54317    -0.00773     0.59521    -0.24370    -0.15480     1.00878
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.544      -0.008       0.598      -0.244      -0.154       1.007

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.180E+02 -.276E+01 0.114E+02   -.246E+02 0.377E+01 -.156E+02   0.486E+01 -.746E+00 0.308E+01   0.545E-04 -.979E-05 -.920E-04
   -.180E+02 0.276E+01 -.114E+02   0.246E+02 -.377E+01 0.156E+02   -.486E+01 0.746E+00 -.308E+01   -.545E-04 0.980E-05 0.920E-04
 -----------------------------------------------------------------------------------------------
   -.231E-07 -.211E-08 -.167E-07   0.000E+00 0.000E+00 0.000E+00   -.388E-08 -.537E-09 -.288E-08   0.215E-07 0.507E-08 0.176E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70693      5.04497      4.81402        -1.703226      0.261281     -1.081729
      5.29307      4.95503      5.18598         1.703226     -0.261281      1.081729
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444519 eV

  energy  without entropy=       -6.72444519  energy(sigma->0) =       -6.72444519
 d Force =-0.2708816E-05[ 0.165E-04,-0.220E-04]  d Energy = 0.1478169E-06-0.286E-05
 d Force =-0.1005880E-05[ 0.277E-03,-0.279E-03]  d Ewald  =-0.1005894E-05 0.148E-10
 


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


    POTLOK:  cpu time      0.1369: real time      0.1369


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.001358
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.76 K)
  nose potential ES     =        -0.000302
  nose kinetic   EPS    =         0.000287
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723103 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1328: real time      1.1342


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1019
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3409: real time      0.3411

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8280010E-07  (-0.1334347E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.50986E-03    rms(broyden)= 0.50450E-03
  rms(prec ) = 0.56898E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459942
  -Hartree energ DENC   =       -28.38049372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681461
  PAW double counting   =        26.92879600      -26.98835922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948827
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444475 eV

  energy without entropy =       -6.72444475  energy(sigma->0) =       -6.72444475


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1238: real time      0.1238

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4904606E-06  (-0.3184621E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459942
  -Hartree energ DENC   =       -28.38050374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681627
  PAW double counting   =        26.92870438      -26.98826772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948027
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444524 eV

  energy without entropy =       -6.72444524  energy(sigma->0) =       -6.72444524


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3724     alpha+bet : -0.0552

 val. band max:      -10.5547401370   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676080302   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3871321069
 Fermi energy:       -10.4753086193

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1676      0.00000
      3       0.5291      0.00000
      4       0.9752      0.00000
      5       0.9787      0.00000
      6       1.3573      0.00000
      7       1.3672      0.00000
      8       1.3878      0.00000
      9       1.9829      0.00000
     10       2.2676      0.00000
     11       2.2868      0.00000
     12       2.7282      0.00000
     13       2.7348      0.00000
     14       2.7552      0.00000
     15       2.8516      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
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.012  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.012  -0.002  -0.329   0.011
 -0.009  -0.019  -0.003   0.011  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.056   0.227   0.362
 -0.392   0.052   0.007  -0.030  -0.048
 -0.056   0.007   0.001  -0.004  -0.007
  0.227  -0.030  -0.004   0.017   0.028
  0.362  -0.048  -0.007   0.028   0.044


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


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0961: real time      0.0962
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.81115    -2.38896     2.99241    -2.22233    -1.39423     9.08709
  Hartree    10.24559     8.79215     9.34276    -0.22361    -0.14027     0.91418
  E(xc)      -5.96832    -6.11625    -6.06039    -0.02324    -0.01456     0.09488
  Local     -25.58439   -16.38510   -19.87110     1.43186     0.89828    -5.85461
  n-local    -6.47102    -5.69416    -5.98864     0.12207     0.07657    -0.49910
  augment     0.23249     0.29983     0.27434     0.01058     0.00664    -0.04328
  Kinetic    16.69433    21.47807    19.66585     0.75158     0.47142    -3.07270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.96957    -0.00468     0.36496    -0.15308    -0.09613     0.62647
  in kB       1.55342    -0.00749     0.58472    -0.24527    -0.15402     1.00372
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.555      -0.007       0.588      -0.245      -0.154       1.002

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+02 -.277E+01 0.113E+02   -.247E+02 0.378E+01 -.155E+02   0.488E+01 -.748E+00 0.306E+01   0.539E-04 -.962E-05 -.912E-04
   -.181E+02 0.277E+01 -.113E+02   0.247E+02 -.378E+01 0.155E+02   -.488E+01 0.748E+00 -.306E+01   -.538E-04 0.963E-05 0.912E-04
 -----------------------------------------------------------------------------------------------
   -.152E-07 -.246E-08 -.113E-07   0.000E+00 0.000E+00 0.000E+00   -.235E-08 -.556E-09 -.180E-08   0.149E-07 0.510E-08 0.120E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70599      5.04511      4.81555        -1.708709      0.262118     -1.072858
      5.29401      4.95489      5.18445         1.708709     -0.262118      1.072858
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444524 eV

  energy  without entropy=       -6.72444524  energy(sigma->0) =       -6.72444524
 d Force =-0.2685577E-05[ 0.162E-04,-0.215E-04]  d Energy = 0.5284787E-07-0.274E-05
 d Force =-0.1013006E-05[ 0.271E-03,-0.273E-03]  d Ewald  =-0.1013022E-05 0.161E-10
 


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


    POTLOK:  cpu time      0.1374: real time      0.1374


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.001340
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.55 K)
  nose potential ES     =        -0.000010
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723106 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0830: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1255: real time      1.1270


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3419: real time      0.3420

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1620987E-07  (-0.1326935E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.50866E-03    rms(broyden)= 0.50333E-03
  rms(prec ) = 0.56749E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460045
  -Hartree energ DENC   =       -28.38049276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681432
  PAW double counting   =        26.92866364      -26.98822687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948994
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444473 eV

  energy without entropy =       -6.72444473  energy(sigma->0) =       -6.72444473


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4701896E-06  (-0.3165370E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460045
  -Hartree energ DENC   =       -28.38050314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681605
  PAW double counting   =        26.92858043      -26.98814380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948163
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444520 eV

  energy without entropy =       -6.72444520  energy(sigma->0) =       -6.72444520


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3722     alpha+bet : -0.0552

 val. band max:      -10.5547408142   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674001809   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3873406333
 Fermi energy:       -10.4753079117

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1674      0.00000
      3       0.5292      0.00000
      4       0.9753      0.00000
      5       0.9787      0.00000
      6       1.3575      0.00000
      7       1.3676      0.00000
      8       1.3880      0.00000
      9       1.9833      0.00000
     10       2.2677      0.00000
     11       2.2871      0.00000
     12       2.7285      0.00000
     13       2.7348      0.00000
     14       2.7552      0.00000
     15       2.8519      0.00000
     16       2.8705      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.012  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.012  -0.002  -0.329   0.011
 -0.009  -0.019  -0.003   0.011  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.056   0.225   0.363
 -0.392   0.052   0.007  -0.030  -0.048
 -0.056   0.007   0.001  -0.004  -0.007
  0.225  -0.030  -0.004   0.017   0.028
  0.363  -0.048  -0.007   0.028   0.044


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


    CHARGE:  cpu time      0.1357: real time      0.1358
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0850: real time      0.0850
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0962: real time      0.0962
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.90345    -2.38680     2.89795    -2.23640    -1.38704     9.04035
  Hartree    10.25503     8.79237     9.33309    -0.22502    -0.13954     0.90947
  E(xc)      -5.96736    -6.11622    -6.06137    -0.02339    -0.01448     0.09439
  Local     -25.64418   -16.38650   -19.80991     1.44092     0.89365    -5.82449
  n-local    -6.47607    -5.69428    -5.98348     0.12285     0.07618    -0.49653
  augment     0.23206     0.29982     0.27478     0.01065     0.00661    -0.04305
  Kinetic    16.66324    21.47734    19.69766     0.75633     0.46899    -3.05689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.97591    -0.00453     0.35846    -0.15405    -0.09564     0.62325
  in kB       1.56359    -0.00726     0.57432    -0.24682    -0.15323     0.99856
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.565      -0.007       0.577      -0.247      -0.153       0.997

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+02 -.278E+01 0.112E+02   -.247E+02 0.379E+01 -.153E+02   0.489E+01 -.751E+00 0.303E+01   0.534E-04 -.950E-05 -.914E-04
   -.181E+02 0.278E+01 -.112E+02   0.247E+02 -.379E+01 0.153E+02   -.489E+01 0.751E+00 -.303E+01   -.534E-04 0.951E-05 0.914E-04
 -----------------------------------------------------------------------------------------------
   -.966E-08 -.344E-08 -.758E-08   0.000E+00 0.000E+00 0.000E+00   -.139E-08 -.773E-09 -.114E-08   0.996E-08 0.551E-08 0.790E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70506      5.04525      4.81708        -1.714129      0.262946     -1.063985
      5.29494      4.95475      5.18292         1.714129     -0.262946      1.063985
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444520 eV

  energy  without entropy=       -6.72444520  energy(sigma->0) =       -6.72444520
 d Force =-0.2697119E-05[ 0.160E-04,-0.214E-04]  d Energy =-0.3648082E-07-0.266E-05
 d Force =-0.1027286E-05[ 0.269E-03,-0.271E-03]  d Ewald  =-0.1027300E-05 0.133E-10
 


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


    POTLOK:  cpu time      0.1365: real time      0.1366


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.001343
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.59 K)
  nose potential ES     =        -0.000122
  nose kinetic   EPS    =         0.000115
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723108 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0829: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1278: real time      1.1294


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3422: real time      0.3423

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1127118E-06  (-0.1340282E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.51150E-03    rms(broyden)= 0.50617E-03
  rms(prec ) = 0.57050E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460150
  -Hartree energ DENC   =       -28.38049225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681416
  PAW double counting   =        26.92854771      -26.98811095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949121
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444462 eV

  energy without entropy =       -6.72444462  energy(sigma->0) =       -6.72444462


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4568525E-06  (-0.3191198E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460150
  -Hartree energ DENC   =       -28.38050129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681569
  PAW double counting   =        26.92846525      -26.98802863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948403
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444508 eV

  energy without entropy =       -6.72444508  energy(sigma->0) =       -6.72444508


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3720     alpha+bet : -0.0552

 val. band max:      -10.5547420143   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672340899   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3875079244
 Fermi energy:       -10.4753080165

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1672      0.00000
      3       0.5293      0.00000
      4       0.9753      0.00000
      5       0.9786      0.00000
      6       1.3576      0.00000
      7       1.3679      0.00000
      8       1.3881      0.00000
      9       1.9837      0.00000
     10       2.2678      0.00000
     11       2.2873      0.00000
     12       2.7287      0.00000
     13       2.7349      0.00000
     14       2.7553      0.00000
     15       2.8522      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
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.012  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.012  -0.002  -0.329   0.011
 -0.009  -0.019  -0.003   0.011  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.056   0.223   0.364
 -0.392   0.052   0.007  -0.029  -0.048
 -0.056   0.007   0.001  -0.004  -0.007
  0.223  -0.029  -0.004   0.017   0.027
  0.364  -0.048  -0.007   0.027   0.045


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


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0962: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.99573    -2.38464     2.80351    -2.25045    -1.37966     8.99242
  Hartree    10.26448     8.79259     9.32342    -0.22644    -0.13880     0.90465
  E(xc)      -5.96640    -6.11620    -6.06235    -0.02354    -0.01440     0.09389
  Local     -25.70396   -16.38790   -19.74874     1.44998     0.88889    -5.79360
  n-local    -6.48112    -5.69440    -5.97831     0.12362     0.07577    -0.49390
  augment     0.23163     0.29981     0.27523     0.01072     0.00657    -0.04282
  Kinetic    16.63216    21.47662    19.72947     0.76109     0.46649    -3.04067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.98226    -0.00438     0.35198    -0.15502    -0.09513     0.61995
  in kB       1.57375    -0.00702     0.56393    -0.24837    -0.15241     0.99327
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.575      -0.007       0.567      -0.249      -0.152       0.991

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.279E+01 0.111E+02   -.248E+02 0.381E+01 -.152E+02   0.491E+01 -.753E+00 0.301E+01   0.531E-04 -.943E-05 -.924E-04
   -.182E+02 0.279E+01 -.111E+02   0.248E+02 -.381E+01 0.152E+02   -.491E+01 0.753E+00 -.301E+01   -.531E-04 0.943E-05 0.924E-04
 -----------------------------------------------------------------------------------------------
   -.590E-08 -.453E-08 -.493E-08   0.000E+00 0.000E+00 0.000E+00   -.822E-09 -.983E-09 -.664E-09   0.638E-08 0.611E-08 0.518E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70413      5.04539      4.81862        -1.719529      0.263770     -1.055042
      5.29587      4.95461      5.18138         1.719529     -0.263770      1.055042
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444508 eV

  energy  without entropy=       -6.72444508  energy(sigma->0) =       -6.72444508
 d Force =-0.2742735E-05[ 0.162E-04,-0.217E-04]  d Energy =-0.1260489E-06-0.262E-05
 d Force =-0.1049196E-05[ 0.272E-03,-0.274E-03]  d Ewald  =-0.1049212E-05 0.155E-10
 


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


    POTLOK:  cpu time      0.1366: real time      0.1371


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.001368
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.87 K)
  nose potential ES     =        -0.000636
  nose kinetic   EPS    =         0.000602
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723111 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1280: real time      1.1300


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0687
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3416: real time      0.3417

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2077778E-06  (-0.1375019E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.51840E-03    rms(broyden)= 0.51302E-03
  rms(prec ) = 0.57801E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460258
  -Hartree energ DENC   =       -28.38049216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681409
  PAW double counting   =        26.92844794      -26.98801119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949209
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444441 eV

  energy without entropy =       -6.72444441  energy(sigma->0) =       -6.72444441


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4543778E-06  (-0.3266528E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460258
  -Hartree energ DENC   =       -28.38049862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681526
  PAW double counting   =        26.92835955      -26.98792294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948712
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444487 eV

  energy without entropy =       -6.72444487  energy(sigma->0) =       -6.72444487


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3719     alpha+bet : -0.0552

 val. band max:      -10.5547435608   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1671195657   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3876239951
 Fermi energy:       -10.4753088259

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1671      0.00000
      3       0.5294      0.00000
      4       0.9753      0.00000
      5       0.9785      0.00000
      6       1.3577      0.00000
      7       1.3682      0.00000
      8       1.3882      0.00000
      9       1.9841      0.00000
     10       2.2678      0.00000
     11       2.2874      0.00000
     12       2.7289      0.00000
     13       2.7348      0.00000
     14       2.7553      0.00000
     15       2.8524      0.00000
     16       2.8708      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.011  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.011  -0.002  -0.329   0.011
 -0.009  -0.019  -0.003   0.011  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.056   0.221   0.365
 -0.392   0.052   0.007  -0.029  -0.048
 -0.056   0.007   0.001  -0.004  -0.007
  0.221  -0.029  -0.004   0.016   0.027
  0.365  -0.048  -0.007   0.027   0.045


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


    CHARGE:  cpu time      0.1354: real time      0.1354
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0832: real time      0.0833
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0962: real time      0.0962
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.08870    -2.38247     2.70837    -2.26461    -1.37203     8.94289
  Hartree    10.27399     8.79281     9.31369    -0.22786    -0.13803     0.89966
  E(xc)      -5.96543    -6.11618    -6.06335    -0.02368    -0.01432     0.09337
  Local     -25.76419   -16.38931   -19.68710     1.45910     0.88398    -5.76169
  n-local    -6.48620    -5.69452    -5.97311     0.12440     0.07535    -0.49118
  augment     0.23119     0.29980     0.27568     0.01079     0.00654    -0.04259
  Kinetic    16.60084    21.47588    19.76153     0.76587     0.46391    -3.02392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.98864    -0.00423     0.34545    -0.15600    -0.09461     0.61654
  in kB       1.58398    -0.00678     0.55347    -0.24993    -0.15157     0.98781
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.585      -0.007       0.557      -0.250      -0.151       0.986

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.280E+01 0.110E+02   -.249E+02 0.382E+01 -.151E+02   0.492E+01 -.755E+00 0.298E+01   0.530E-04 -.940E-05 -.943E-04
   -.182E+02 0.280E+01 -.110E+02   0.249E+02 -.382E+01 0.151E+02   -.492E+01 0.755E+00 -.298E+01   -.530E-04 0.941E-05 0.943E-04
 -----------------------------------------------------------------------------------------------
   -.315E-08 -.532E-08 -.317E-08   0.000E+00 0.000E+00 0.000E+00   -.397E-09 -.115E-08 -.305E-09   0.367E-08 0.644E-08 0.345E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70320      5.04553      4.82018        -1.724950      0.264598     -1.045957
      5.29680      4.95447      5.17982         1.724950     -0.264598      1.045957
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444487 eV

  energy  without entropy=       -6.72444487  energy(sigma->0) =       -6.72444487
 d Force =-0.2823601E-05[ 0.166E-04,-0.222E-04]  d Energy =-0.2102525E-06-0.261E-05
 d Force =-0.1079362E-05[ 0.279E-03,-0.281E-03]  d Ewald  =-0.1079378E-05 0.162E-10
 


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


    POTLOK:  cpu time      0.1355: real time      0.1355


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.001414
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.41 K)
  nose potential ES     =        -0.001553
  nose kinetic   EPS    =         0.001470
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723113 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0905: real time      0.0905
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0103: real time      0.0104
     LOOP+:  cpu time      1.1327: real time      1.1344


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0472: real time      0.0474
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1067: real time      0.1067
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3484: real time      0.3486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3008430E-06  (-0.1432779E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.52942E-03    rms(broyden)= 0.52394E-03
  rms(prec ) = 0.59010E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460370
  -Hartree energ DENC   =       -28.38049233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681410
  PAW double counting   =        26.92836474      -26.98792802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949274
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444411 eV

  energy without entropy =       -6.72444411  energy(sigma->0) =       -6.72444411


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4631724E-06  (-0.3400142E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460370
  -Hartree energ DENC   =       -28.38049482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681470
  PAW double counting   =        26.92826526      -26.98782866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949118
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444457 eV

  energy without entropy =       -6.72444457  energy(sigma->0) =       -6.72444457


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3718     alpha+bet : -0.0552

 val. band max:      -10.5547455892   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670608195   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3876847697
 Fermi energy:       -10.4753104793

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1671      0.00000
      3       0.5295      0.00000
      4       0.9753      0.00000
      5       0.9784      0.00000
      6       1.3576      0.00000
      7       1.3684      0.00000
      8       1.3882      0.00000
      9       1.9845      0.00000
     10       2.2677      0.00000
     11       2.2874      0.00000
     12       2.7291      0.00000
     13       2.7347      0.00000
     14       2.7554      0.00000
     15       2.8525      0.00000
     16       2.8709      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.011  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.011  -0.002  -0.330   0.011
 -0.009  -0.019  -0.003   0.011  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.056   0.219   0.366
 -0.392   0.052   0.007  -0.029  -0.048
 -0.056   0.007   0.001  -0.004  -0.007
  0.219  -0.029  -0.004   0.016   0.027
  0.366  -0.048  -0.007   0.027   0.045


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


    CHARGE:  cpu time      0.1380: real time      0.1381
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0956: real time      0.0956
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.18307    -2.38026     2.61179    -2.27898    -1.36408     8.89132
  Hartree    10.28365     8.79304     9.30380    -0.22931    -0.13723     0.89447
  E(xc)      -5.96445    -6.11615    -6.06435    -0.02383    -0.01424     0.09283
  Local     -25.82533   -16.39074   -19.62453     1.46836     0.87886    -5.72846
  n-local    -6.49137    -5.69464    -5.96783     0.12519     0.07492    -0.48835
  augment     0.23075     0.29979     0.27613     0.01085     0.00650    -0.04234
  Kinetic    16.56904    21.47514    19.79407     0.77073     0.46122    -3.00647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.99512    -0.00408     0.33882    -0.15698    -0.09406     0.61300
  in kB       1.59436    -0.00654     0.54285    -0.25152    -0.15070     0.98213
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.596      -0.007       0.546      -0.252      -0.150       0.980

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.281E+01 0.109E+02   -.250E+02 0.383E+01 -.149E+02   0.494E+01 -.758E+00 0.296E+01   0.531E-04 -.940E-05 -.972E-04
   -.183E+02 0.281E+01 -.109E+02   0.250E+02 -.383E+01 0.149E+02   -.494E+01 0.758E+00 -.296E+01   -.531E-04 0.940E-05 0.972E-04
 -----------------------------------------------------------------------------------------------
   -.347E-09 -.632E-08 -.141E-08   0.000E+00 0.000E+00 0.000E+00   0.738E-10 -.138E-08 0.970E-10   0.708E-09 0.694E-08 0.190E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70225      5.04568      4.82179        -1.730432      0.265434     -1.036657
      5.29775      4.95432      5.17821         1.730432     -0.265434      1.036657
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444457 eV

  energy  without entropy=       -6.72444457  energy(sigma->0) =       -6.72444457
 d Force =-0.2943009E-05[ 0.173E-04,-0.231E-04]  d Energy =-0.2920484E-06-0.265E-05
 d Force =-0.1118589E-05[ 0.291E-03,-0.293E-03]  d Ewald  =-0.1118609E-05 0.195E-10
 


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


    POTLOK:  cpu time      0.1365: real time      0.1365


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.001485
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.24 K)
  nose potential ES     =        -0.002872
  nose kinetic   EPS    =         0.002716
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723115 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1359: real time      1.1375


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0688
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1075: real time      0.1075
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3467

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3962478E-06  (-0.1516340E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.54478E-03    rms(broyden)= 0.53917E-03
  rms(prec ) = 0.60702E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460487
  -Hartree energ DENC   =       -28.38049294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681421
  PAW double counting   =        26.92829986      -26.98786315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949299
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444371 eV

  energy without entropy =       -6.72444371  energy(sigma->0) =       -6.72444371


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4889407E-06  (-0.3600006E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460487
  -Hartree energ DENC   =       -28.38049079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681415
  PAW double counting   =        26.92818776      -26.98775117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949545
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444420 eV

  energy without entropy =       -6.72444420  energy(sigma->0) =       -6.72444420


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3718     alpha+bet : -0.0552

 val. band max:      -10.5547477249   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670613501   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3876863748
 Fermi energy:       -10.4753126269

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1671      0.00000
      3       0.5296      0.00000
      4       0.9753      0.00000
      5       0.9783      0.00000
      6       1.3574      0.00000
      7       1.3687      0.00000
      8       1.3882      0.00000
      9       1.9848      0.00000
     10       2.2675      0.00000
     11       2.2874      0.00000
     12       2.7292      0.00000
     13       2.7345      0.00000
     14       2.7554      0.00000
     15       2.8525      0.00000
     16       2.8709      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.011  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.011  -0.002  -0.330   0.011
 -0.009  -0.019  -0.003   0.011  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.056   0.217   0.368
 -0.392   0.052   0.007  -0.029  -0.049
 -0.056   0.007   0.001  -0.004  -0.007
  0.217  -0.029  -0.004   0.016   0.027
  0.368  -0.049  -0.007   0.027   0.046


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


    CHARGE:  cpu time      0.1342: real time      0.1342
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0955: real time      0.0955
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.27959    -2.37801     2.51302    -2.29366    -1.35575     8.83721
  Hartree    10.29353     8.79327     9.29369    -0.23078    -0.13639     0.88902
  E(xc)      -5.96344    -6.11613    -6.06538    -0.02399    -0.01415     0.09226
  Local     -25.88786   -16.39220   -19.56055     1.47782     0.87349    -5.69360
  n-local    -6.49665    -5.69476    -5.96242     0.12599     0.07446    -0.48537
  augment     0.23030     0.29978     0.27660     0.01092     0.00646    -0.04208
  Kinetic    16.53652    21.47438    19.82735     0.77570     0.45840    -2.98816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.00175    -0.00393     0.33205    -0.15799    -0.09349     0.60928
  in kB       1.60497    -0.00629     0.53200    -0.25314    -0.14979     0.97618
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.606      -0.006       0.536      -0.253      -0.149       0.974

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.184E+02 -.282E+01 0.108E+02   -.250E+02 0.384E+01 -.148E+02   0.496E+01 -.760E+00 0.293E+01   0.535E-04 -.944E-05 -.101E-03
   -.184E+02 0.282E+01 -.108E+02   0.250E+02 -.384E+01 0.148E+02   -.496E+01 0.760E+00 -.293E+01   -.535E-04 0.945E-05 0.101E-03
 -----------------------------------------------------------------------------------------------
   0.327E-08 -.848E-08 0.387E-09   0.000E+00 0.000E+00 0.000E+00   0.676E-09 -.188E-08 0.469E-09   -.254E-08 0.818E-08 0.166E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70129      5.04582      4.82344        -1.736019      0.266286     -1.027061
      5.29871      4.95418      5.17656         1.736019     -0.266286      1.027061
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444420 eV

  energy  without entropy=       -6.72444420  energy(sigma->0) =       -6.72444420
 d Force =-0.3106246E-05[ 0.183E-04,-0.245E-04]  d Energy =-0.3704796E-06-0.274E-05
 d Force =-0.1167898E-05[ 0.308E-03,-0.310E-03]  d Ewald  =-0.1167917E-05 0.189E-10
 


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


    POTLOK:  cpu time      0.1369: real time      0.1371


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.001584
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.39 K)
  nose potential ES     =        -0.004592
  nose kinetic   EPS    =         0.004334
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723118 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0872: real time      0.0872
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1333: real time      1.1350


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0672
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0962: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3399: real time      0.3401

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4911629E-06  (-0.1629823E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.56485E-03    rms(broyden)= 0.55905E-03
  rms(prec ) = 0.62919E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460609
  -Hartree energ DENC   =       -28.38049379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681438
  PAW double counting   =        26.92825444      -26.98781775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949302
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444322 eV

  energy without entropy =       -6.72444322  energy(sigma->0) =       -6.72444322


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5285573E-06  (-0.3881531E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460609
  -Hartree energ DENC   =       -28.38048603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681353
  PAW double counting   =        26.92813302      -26.98769643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950037
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444375 eV

  energy without entropy =       -6.72444375  energy(sigma->0) =       -6.72444375


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3718     alpha+bet : -0.0552

 val. band max:      -10.5547501828   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1671247845   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3876253984
 Fermi energy:       -10.4753154819

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1671      0.00000
      3       0.5297      0.00000
      4       0.9752      0.00000
      5       0.9782      0.00000
      6       1.3571      0.00000
      7       1.3688      0.00000
      8       1.3882      0.00000
      9       1.9851      0.00000
     10       2.2673      0.00000
     11       2.2873      0.00000
     12       2.7294      0.00000
     13       2.7343      0.00000
     14       2.7555      0.00000
     15       2.8524      0.00000
     16       2.8708      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.006  -0.009
 -4.041  -6.881   0.003  -0.011  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.006  -0.011  -0.002  -0.330   0.011
 -0.009  -0.019  -0.003   0.011  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.057   0.215   0.369
 -0.392   0.052   0.007  -0.028  -0.049
 -0.057   0.007   0.001  -0.004  -0.007
  0.215  -0.028  -0.004   0.016   0.027
  0.369  -0.049  -0.007   0.027   0.046


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


    CHARGE:  cpu time      0.1385: real time      0.1385
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0959: real time      0.0959
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.37903    -2.37569     2.41126    -2.30879    -1.34693     8.77999
  Hartree    10.30372     8.79351     9.28327    -0.23231    -0.13551     0.88326
  E(xc)      -5.96240    -6.11611    -6.06645    -0.02415    -0.01406     0.09165
  Local     -25.95229   -16.39370   -19.49462     1.48757     0.86780    -5.65673
  n-local    -6.50209    -5.69489    -5.95686     0.12682     0.07397    -0.48223
  augment     0.22984     0.29977     0.27707     0.01100     0.00642    -0.04181
  Kinetic    16.50301    21.47360    19.86164     0.78082     0.45542    -2.96879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.00857    -0.00377     0.32507    -0.15904    -0.09288     0.60535
  in kB       1.61590    -0.00603     0.52082    -0.25480    -0.14882     0.96988
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.617      -0.006       0.525      -0.255      -0.148       0.968

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.184E+02 -.282E+01 0.107E+02   -.251E+02 0.385E+01 -.147E+02   0.497E+01 -.763E+00 0.290E+01   0.541E-04 -.952E-05 -.106E-03
   -.184E+02 0.282E+01 -.107E+02   0.251E+02 -.385E+01 0.147E+02   -.497E+01 0.763E+00 -.290E+01   -.541E-04 0.953E-05 0.106E-03
 -----------------------------------------------------------------------------------------------
   0.553E-08 -.972E-08 0.192E-08   0.000E+00 0.000E+00 0.000E+00   0.109E-08 -.216E-08 0.867E-09   -.469E-08 0.886E-08 -.106E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70030      5.04597      4.82516        -1.741751      0.267160     -1.017083
      5.29970      4.95403      5.17484         1.741751     -0.267160      1.017083
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444375 eV

  energy  without entropy=       -6.72444375  energy(sigma->0) =       -6.72444375
 d Force =-0.3323102E-05[ 0.196E-04,-0.263E-04]  d Energy =-0.4515462E-06-0.287E-05
 d Force =-0.1228564E-05[ 0.331E-03,-0.333E-03]  d Ewald  =-0.1228585E-05 0.213E-10
 


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


    POTLOK:  cpu time      0.1376: real time      0.1376


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.001717
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.92 K)
  nose potential ES     =        -0.006711
  nose kinetic   EPS    =         0.006318
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723120 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0910: real time      0.0910
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0103: real time      0.0104
     LOOP+:  cpu time      1.1366: real time      1.1380


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1070: real time      0.1071
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6005864E-06  (-0.1779026E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.59008E-03    rms(broyden)= 0.58405E-03
  rms(prec ) = 0.65711E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460740
  -Hartree energ DENC   =       -28.38049488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681461
  PAW double counting   =        26.92823172      -26.98779505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949286
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444262 eV

  energy without entropy =       -6.72444262  energy(sigma->0) =       -6.72444262


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0495: real time      0.0496
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1233: real time      0.1233

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5862558E-06  (-0.4262067E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460740
  -Hartree energ DENC   =       -28.38047895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681260
  PAW double counting   =        26.92810436      -26.98766774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950730
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444321 eV

  energy without entropy =       -6.72444321  energy(sigma->0) =       -6.72444321


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3720     alpha+bet : -0.0552

 val. band max:      -10.5547536517   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672542643   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3874993874
 Fermi energy:       -10.4753197633

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1673      0.00000
      3       0.5298      0.00000
      4       0.9750      0.00000
      5       0.9780      0.00000
      6       1.3567      0.00000
      7       1.3689      0.00000
      8       1.3880      0.00000
      9       1.9854      0.00000
     10       2.2669      0.00000
     11       2.2872      0.00000
     12       2.7295      0.00000
     13       2.7339      0.00000
     14       2.7556      0.00000
     15       2.8522      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
 -2.344  -4.041   0.001  -0.005  -0.009
 -4.041  -6.881   0.003  -0.011  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.005  -0.011  -0.002  -0.330   0.010
 -0.009  -0.019  -0.003   0.010  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.057   0.213   0.370
 -0.392   0.052   0.008  -0.028  -0.049
 -0.057   0.008   0.001  -0.004  -0.007
  0.213  -0.028  -0.004   0.015   0.027
  0.370  -0.049  -0.007   0.027   0.046


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


    CHARGE:  cpu time      0.1346: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0955: real time      0.0955
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.48223    -2.37328     2.30566    -2.32448    -1.33753     8.71900
  Hartree    10.31428     8.79375     9.27246    -0.23389    -0.13456     0.87712
  E(xc)      -5.96132    -6.11608    -6.06755    -0.02431    -0.01396     0.09101
  Local     -26.01915   -16.39526   -19.42620     1.49768     0.86175    -5.61742
  n-local    -6.50773    -5.69502    -5.95108     0.12769     0.07346    -0.47888
  augment     0.22935     0.29976     0.27757     0.01107     0.00637    -0.04152
  Kinetic    16.46824    21.47279    19.89723     0.78613     0.45224    -2.94815
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.01564    -0.00360     0.31783    -0.16011    -0.09224     0.60116
  in kB       1.62724    -0.00577     0.50922    -0.25653    -0.14779     0.96317
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.629      -0.006       0.514      -0.257      -0.147       0.961

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.185E+02 -.283E+01 0.106E+02   -.252E+02 0.387E+01 -.145E+02   0.499E+01 -.765E+00 0.287E+01   0.546E-04 -.960E-05 -.112E-03
   -.185E+02 0.283E+01 -.106E+02   0.252E+02 -.387E+01 0.145E+02   -.499E+01 0.765E+00 -.287E+01   -.546E-04 0.961E-05 0.112E-03
 -----------------------------------------------------------------------------------------------
   0.771E-08 -.104E-07 0.326E-08   0.000E+00 0.000E+00 0.000E+00   0.149E-08 -.231E-08 0.109E-08   -.666E-08 0.884E-08 -.224E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69928      5.04613      4.82697        -1.747677      0.268062     -1.006626
      5.30072      4.95387      5.17303         1.747677     -0.268062      1.006626
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444321 eV

  energy  without entropy=       -6.72444321  energy(sigma->0) =       -6.72444321
 d Force =-0.3605461E-05[ 0.215E-04,-0.287E-04]  d Energy =-0.5428879E-06-0.306E-05
 d Force =-0.1302165E-05[ 0.361E-03,-0.364E-03]  d Ewald  =-0.1302190E-05 0.253E-10
 


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


    POTLOK:  cpu time      0.1368: real time      0.1368


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001889
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.92 K)
  nose potential ES     =        -0.009227
  nose kinetic   EPS    =         0.008660
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723121 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1247: real time      1.1262


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    SETDIJ:  cpu time      0.0474: real time      0.0475
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1071
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3456

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7205238E-06  (-0.1971903E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.62110E-03    rms(broyden)= 0.61479E-03
  rms(prec ) = 0.69146E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460879
  -Hartree energ DENC   =       -28.38049653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681498
  PAW double counting   =        26.92823739      -26.98780075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949222
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444190 eV

  energy without entropy =       -6.72444190  energy(sigma->0) =       -6.72444190


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6804027E-06  (-0.4758301E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460879
  -Hartree energ DENC   =       -28.38046936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681135
  PAW double counting   =        26.92810353      -26.98766685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951646
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444258 eV

  energy without entropy =       -6.72444258  energy(sigma->0) =       -6.72444258


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3722     alpha+bet : -0.0552

 val. band max:      -10.5547582316   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674517608   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3873064708
 Fermi energy:       -10.4753255410

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1675      0.00000
      3       0.5299      0.00000
      4       0.9749      0.00000
      5       0.9779      0.00000
      6       1.3561      0.00000
      7       1.3690      0.00000
      8       1.3878      0.00000
      9       1.9856      0.00000
     10       2.2664      0.00000
     11       2.2869      0.00000
     12       2.7296      0.00000
     13       2.7334      0.00000
     14       2.7558      0.00000
     15       2.8518      0.00000
     16       2.8705      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.005  -0.010
 -4.041  -6.881   0.003  -0.011  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.005  -0.011  -0.002  -0.330   0.010
 -0.010  -0.019  -0.003   0.010  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.057   0.210   0.371
 -0.392   0.052   0.008  -0.028  -0.049
 -0.057   0.008   0.001  -0.004  -0.007
  0.210  -0.028  -0.004   0.015   0.026
  0.371  -0.049  -0.007   0.026   0.046


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


    CHARGE:  cpu time      0.1391: real time      0.1392
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0874: real time      0.0874
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.59010    -2.37077     2.19528    -2.34088    -1.32743     8.65345
  Hartree    10.32533     8.79401     9.26116    -0.23554    -0.13354     0.87052
  E(xc)      -5.96019    -6.11605    -6.06870    -0.02448    -0.01385     0.09032
  Local     -26.08904   -16.39689   -19.35469     1.50825     0.85524    -5.57518
  n-local    -6.51364    -5.69516    -5.94504     0.12859     0.07290    -0.47528
  augment     0.22885     0.29974     0.27808     0.01115     0.00632    -0.04121
  Kinetic    16.43188    21.47194    19.93444     0.79168     0.44882    -2.92596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.02304    -0.00343     0.31027    -0.16124    -0.09155     0.59667
  in kB       1.63909    -0.00549     0.49711    -0.25834    -0.14668     0.95596
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.641      -0.005       0.502      -0.259      -0.146       0.953

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.185E+02 -.284E+01 0.105E+02   -.253E+02 0.388E+01 -.143E+02   0.501E+01 -.768E+00 0.284E+01   0.550E-04 -.968E-05 -.119E-03
   -.185E+02 0.284E+01 -.105E+02   0.253E+02 -.388E+01 0.143E+02   -.501E+01 0.768E+00 -.284E+01   -.550E-04 0.969E-05 0.119E-03
 -----------------------------------------------------------------------------------------------
   0.804E-08 -.995E-08 0.316E-08   0.000E+00 0.000E+00 0.000E+00   0.161E-08 -.223E-08 0.108E-08   -.693E-08 0.798E-08 -.225E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69822      5.04629      4.82887        -1.753845      0.269001     -0.995580
      5.30178      4.95371      5.17113         1.753845     -0.269001      0.995580
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444258 eV

  energy  without entropy=       -6.72444258  energy(sigma->0) =       -6.72444258
 d Force =-0.3962779E-05[ 0.238E-04,-0.317E-04]  d Energy =-0.6263769E-06-0.334E-05
 d Force =-0.1390642E-05[ 0.400E-03,-0.403E-03]  d Ewald  =-0.1390673E-05 0.311E-10
 


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


    POTLOK:  cpu time      0.1395: real time      0.1395


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.002110
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.49 K)
  nose potential ES     =        -0.012137
  nose kinetic   EPS    =         0.011346
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723123 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0879: real time      0.0879
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0108: real time      0.0108
     LOOP+:  cpu time      1.1466: real time      1.1481


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1074: real time      0.1074
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3458: real time      0.3459

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8530387E-06  (-0.2219224E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.65878E-03    rms(broyden)= 0.65212E-03
  rms(prec ) = 0.73322E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461028
  -Hartree energ DENC   =       -28.38049874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681551
  PAW double counting   =        26.92827620      -26.98783959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949114
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444105 eV

  energy without entropy =       -6.72444105  energy(sigma->0) =       -6.72444105


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0473: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8146429E-06  (-0.5388054E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461028
  -Hartree energ DENC   =       -28.38045805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680990
  PAW double counting   =        26.92813498      -26.98769823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952718
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444186 eV

  energy without entropy =       -6.72444186  energy(sigma->0) =       -6.72444186


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3724     alpha+bet : -0.0552

 val. band max:      -10.5547635883   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1677186364   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3870449519
 Fermi energy:       -10.4753325183

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1677      0.00000
      3       0.5300      0.00000
      4       0.9747      0.00000
      5       0.9777      0.00000
      6       1.3554      0.00000
      7       1.3690      0.00000
      8       1.3876      0.00000
      9       1.9858      0.00000
     10       2.2658      0.00000
     11       2.2866      0.00000
     12       2.7296      0.00000
     13       2.7329      0.00000
     14       2.7560      0.00000
     15       2.8514      0.00000
     16       2.8702      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.005  -0.010
 -4.041  -6.881   0.003  -0.011  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.005  -0.011  -0.002  -0.330   0.010
 -0.010  -0.019  -0.003   0.010  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.057   0.208   0.373
 -0.392   0.052   0.008  -0.027  -0.049
 -0.057   0.008   0.001  -0.004  -0.007
  0.208  -0.027  -0.004   0.015   0.026
  0.373  -0.049  -0.007   0.026   0.047


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


    CHARGE:  cpu time      0.1329: real time      0.1329
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0829: real time      0.0829
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0959: real time      0.0959
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.70364    -2.36812     2.07910    -2.35814    -1.31648     8.58243
  Hartree    10.33696     8.79429     9.24926    -0.23727    -0.13244     0.86337
  E(xc)      -5.95899    -6.11602    -6.06992    -0.02467    -0.01374     0.08957
  Local     -26.16261   -16.39861   -19.27941     1.51937     0.84818    -5.52941
  n-local    -6.51985    -5.69531    -5.93869     0.12954     0.07230    -0.47138
  augment     0.22831     0.29973     0.27863     0.01123     0.00627    -0.04087
  Kinetic    16.39361    21.47105    19.97361     0.79752     0.44511    -2.90191
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.03082    -0.00324     0.30232    -0.16243    -0.09080     0.59179
  in kB       1.65155    -0.00520     0.48437    -0.26024    -0.14548     0.94816
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.653      -0.005       0.490      -0.260      -0.145       0.945

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.186E+02 -.285E+01 0.104E+02   -.254E+02 0.390E+01 -.142E+02   0.502E+01 -.771E+00 0.280E+01   0.555E-04 -.979E-05 -.128E-03
   -.186E+02 0.285E+01 -.104E+02   0.254E+02 -.390E+01 0.142E+02   -.502E+01 0.771E+00 -.280E+01   -.555E-04 0.979E-05 0.128E-03
 -----------------------------------------------------------------------------------------------
   0.608E-08 -.902E-08 0.212E-08   0.000E+00 0.000E+00 0.000E+00   0.138E-08 -.206E-08 0.954E-09   -.523E-08 0.693E-08 -.141E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69710      5.04646      4.83090        -1.760309      0.269983     -0.983823
      5.30290      4.95354      5.16910         1.760309     -0.269983      0.983823
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444186 eV

  energy  without entropy=       -6.72444186  energy(sigma->0) =       -6.72444186
 d Force =-0.4413143E-05[ 0.268E-04,-0.357E-04]  d Energy =-0.7187985E-06-0.369E-05
 d Force =-0.1496372E-05[ 0.451E-03,-0.454E-03]  d Ewald  =-0.1496406E-05 0.341E-10
 


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


    POTLOK:  cpu time      0.1356: real time      0.1357


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.002393
  kin. lattice  EKIN_LAT=         0.000000  (temperature   27.77 K)
  nose potential ES     =        -0.015438
  nose kinetic   EPS    =         0.014362
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723125 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1269: real time      1.1286


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3389: real time      0.3390

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1015436E-05  (-0.2535466E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.70414E-03    rms(broyden)= 0.69706E-03
  rms(prec ) = 0.78351E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461191
  -Hartree energ DENC   =       -28.38050158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681622
  PAW double counting   =        26.92835514      -26.98791857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948958
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444003 eV

  energy without entropy =       -6.72444003  energy(sigma->0) =       -6.72444003


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1233: real time      0.1234

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9718128E-06  (-0.6188751E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461191
  -Hartree energ DENC   =       -28.38044539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680835
  PAW double counting   =        26.92820815      -26.98777131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953913
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444101 eV

  energy without entropy =       -6.72444101  energy(sigma->0) =       -6.72444101


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3727     alpha+bet : -0.0552

 val. band max:      -10.5547695641   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680603640   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3867092000
 Fermi energy:       -10.4753405452

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1681      0.00000
      3       0.5301      0.00000
      4       0.9744      0.00000
      5       0.9774      0.00000
      6       1.3546      0.00000
      7       1.3689      0.00000
      8       1.3873      0.00000
      9       1.9859      0.00000
     10       2.2651      0.00000
     11       2.2862      0.00000
     12       2.7295      0.00000
     13       2.7322      0.00000
     14       2.7562      0.00000
     15       2.8508      0.00000
     16       2.8699      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.005  -0.010
 -4.041  -6.881   0.003  -0.011  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.005  -0.011  -0.002  -0.330   0.010
 -0.010  -0.019  -0.003   0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.057   0.205   0.374
 -0.392   0.052   0.008  -0.027  -0.049
 -0.057   0.008   0.001  -0.004  -0.007
  0.205  -0.027  -0.004   0.014   0.026
  0.374  -0.049  -0.007   0.026   0.047


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


    CHARGE:  cpu time      0.1342: real time      0.1342
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0952: real time      0.0953
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.82396    -2.36532     1.95598    -2.37642    -1.30452     8.50484
  Hartree    10.34929     8.79457     9.23665    -0.23911    -0.13124     0.85555
  E(xc)      -5.95773    -6.11599    -6.07121    -0.02486    -0.01361     0.08875
  Local     -26.24057   -16.40042   -19.19964     1.53115     0.84048    -5.47941
  n-local    -6.52643    -5.69546    -5.93195     0.13054     0.07164    -0.46712
  augment     0.22775     0.29972     0.27921     0.01132     0.00621    -0.04050
  Kinetic    16.35305    21.47011    20.01512     0.80370     0.44106    -2.87564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.03905    -0.00305     0.29389    -0.16368    -0.08998     0.58647
  in kB       1.66475    -0.00488     0.47087    -0.26225    -0.14417     0.93963
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.667      -0.005       0.477      -0.263      -0.144       0.936

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E+02 -.287E+01 0.103E+02   -.255E+02 0.391E+01 -.140E+02   0.504E+01 -.774E+00 0.277E+01   0.560E-04 -.994E-05 -.139E-03
   -.187E+02 0.287E+01 -.103E+02   0.255E+02 -.391E+01 0.140E+02   -.504E+01 0.774E+00 -.277E+01   -.560E-04 0.995E-05 0.139E-03
 -----------------------------------------------------------------------------------------------
   0.253E-08 -.734E-08 0.181E-09   0.000E+00 0.000E+00 0.000E+00   0.873E-09 -.172E-08 0.626E-09   -.208E-08 0.545E-08 0.314E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69592      5.04664      4.83308        -1.767126      0.271018     -0.971212
      5.30408      4.95336      5.16692         1.767126     -0.271018      0.971212
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444101 eV

  energy  without entropy=       -6.72444101  energy(sigma->0) =       -6.72444101
 d Force =-0.4986269E-05[ 0.307E-04,-0.407E-04]  d Energy =-0.8582663E-06-0.413E-05
 d Force =-0.1622241E-05[ 0.515E-03,-0.518E-03]  d Ewald  =-0.1622286E-05 0.452E-10
 


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


    POTLOK:  cpu time      0.1364: real time      0.1364


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.002756
  kin. lattice  EKIN_LAT=         0.000000  (temperature   31.98 K)
  nose potential ES     =        -0.019124
  nose kinetic   EPS    =         0.017684
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723126 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0828: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1185: real time      1.1200


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1028
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      0.3389: real time      0.3390

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1219248E-05  (-0.2940152E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.75843E-03    rms(broyden)= 0.75084E-03
  rms(prec ) = 0.84372E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461368
  -Hartree energ DENC   =       -28.38050536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681717
  PAW double counting   =        26.92848414      -26.98804762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948725
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443881 eV

  energy without entropy =       -6.72443881  energy(sigma->0) =       -6.72443881


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3219: real time      0.3220

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1130759E-05  (-0.7202256E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.49411E-03    rms(broyden)= 0.49335E-03
  rms(prec ) = 0.56126E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7785
  2.7785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461368
  -Hartree energ DENC   =       -28.38043385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680704
  PAW double counting   =        26.92833534      -26.98789843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955015
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443995 eV

  energy without entropy =       -6.72443995  energy(sigma->0) =       -6.72443995


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0495: real time      0.0497
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3220: real time      0.3222

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2628945E-05  (-0.6753670E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.43561E-04    rms(broyden)= 0.43012E-04
  rms(prec ) = 0.82743E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8475
  1.0385  2.6566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461368
  -Hartree energ DENC   =       -28.38050665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681618
  PAW double counting   =        26.92867345      -26.98823698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948869
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444257 eV

  energy without entropy =       -6.72444257  energy(sigma->0) =       -6.72444257


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




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1237: real time      0.1237

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9466163E-06  (-0.1003045E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461368
  -Hartree energ DENC   =       -28.38050220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681504
  PAW double counting   =        26.92861819      -26.98818170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949296
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444352 eV

  energy without entropy =       -6.72444352  energy(sigma->0) =       -6.72444352


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3732     alpha+bet : -0.0552

 val. band max:      -10.5547464796   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1684671027   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3862793769
 Fermi energy:       -10.4753177495

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1685      0.00000
      3       0.5298      0.00000
      4       0.9740      0.00000
      5       0.9769      0.00000
      6       1.3543      0.00000
      7       1.3683      0.00000
      8       1.3873      0.00000
      9       1.9859      0.00000
     10       2.2639      0.00000
     11       2.2857      0.00000
     12       2.7290      0.00000
     13       2.7322      0.00000
     14       2.7551      0.00000
     15       2.8509      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
 -2.344  -4.041   0.001  -0.005  -0.010
 -4.041  -6.881   0.003  -0.010  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.005  -0.010  -0.002  -0.331   0.010
 -0.010  -0.019  -0.003   0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.058   0.203   0.376
 -0.392   0.052   0.008  -0.027  -0.050
 -0.058   0.008   0.001  -0.004  -0.007
  0.203  -0.027  -0.004   0.014   0.026
  0.376  -0.050  -0.007   0.026   0.048


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


    CHARGE:  cpu time      0.1341: real time      0.1341
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0825: real time      0.0825
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.95229    -2.36234     1.82466    -2.39591    -1.29135     8.41938
  Hartree    10.36227     8.79487     9.22335    -0.24105    -0.12992     0.84704
  E(xc)      -5.95659    -6.11597    -6.07239    -0.02503    -0.01349     0.08798
  Local     -26.32347   -16.40235   -19.11479     1.54367     0.83201    -5.42449
  n-local    -6.53342    -5.69562    -5.92480     0.13161     0.07092    -0.46245
  augment     0.22714     0.29971     0.27983     0.01141     0.00615    -0.04009
  Kinetic    16.31032    21.46911    20.05882     0.81022     0.43666    -2.84708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.04829    -0.00284     0.28442    -0.16509    -0.08903     0.58029
  in kB       1.67954    -0.00456     0.45569    -0.26451    -0.14264     0.92973
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.682      -0.005       0.463      -0.265      -0.142       0.926

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.288E+01 0.101E+02   -.256E+02 0.393E+01 -.138E+02   0.506E+01 -.777E+00 0.273E+01   0.105E-05 -.130E-05 -.874E-05
   -.188E+02 0.288E+01 -.101E+02   0.256E+02 -.393E+01 0.138E+02   -.506E+01 0.777E+00 -.273E+01   -.105E-05 0.130E-05 0.874E-05
 -----------------------------------------------------------------------------------------------
   0.224E-09 0.354E-09 0.261E-09   0.000E+00 0.000E+00 0.000E+00   0.739E-10 0.206E-09 0.107E-09   -.935E-11 -.432E-09 -.244E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69467      5.04683      4.83544        -1.774850      0.272190     -0.956646
      5.30533      4.95317      5.16456         1.774850     -0.272190      0.956646
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444352 eV

  energy  without entropy=       -6.72444352  energy(sigma->0) =       -6.72444352
 d Force =-0.2887710E-05[ 0.413E-04,-0.471E-04]  d Energy = 0.2515259E-05-0.540E-05
 d Force =-0.1771737E-05[ 0.598E-03,-0.601E-03]  d Ewald  =-0.1771792E-05 0.552E-10
 


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


    POTLOK:  cpu time      0.1354: real time      0.1354


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.003223
  kin. lattice  EKIN_LAT=         0.000000  (temperature   37.40 K)
  nose potential ES     =        -0.023191
  nose kinetic   EPS    =         0.021284
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723127 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0828: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.7617: real time      1.7637


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1007: real time      0.1008
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3413: real time      0.3414

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1378483E-05  (-0.3443869E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.84362E-03    rms(broyden)= 0.83651E-03
  rms(prec ) = 0.92243E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461563
  -Hartree energ DENC   =       -28.38049264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681358
  PAW double counting   =        26.92851648      -26.98807994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950073
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444120 eV

  energy without entropy =       -6.72444120  energy(sigma->0) =       -6.72444120


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1237: real time      0.1239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7822230E-06  (-0.8366397E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461563
  -Hartree energ DENC   =       -28.38045783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680875
  PAW double counting   =        26.92871561      -26.98827855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953201
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444198 eV

  energy without entropy =       -6.72444198  energy(sigma->0) =       -6.72444198


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3718     alpha+bet : -0.0552

 val. band max:      -10.5547660030   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1669641123   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3878018907
 Fermi energy:       -10.4753314892

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1670      0.00000
      3       0.5294      0.00000
      4       0.9754      0.00000
      5       0.9779      0.00000
      6       1.3587      0.00000
      7       1.3679      0.00000
      8       1.3879      0.00000
      9       1.9857      0.00000
     10       2.2670      0.00000
     11       2.2879      0.00000
     12       2.7295      0.00000
     13       2.7345      0.00000
     14       2.7546      0.00000
     15       2.8523      0.00000
     16       2.8708      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.005  -0.010
 -4.041  -6.881   0.003  -0.010  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.005  -0.010  -0.002  -0.331   0.010
 -0.010  -0.019  -0.003   0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393  -0.058   0.199   0.378
 -0.393   0.052   0.008  -0.026  -0.050
 -0.058   0.008   0.001  -0.004  -0.007
  0.199  -0.026  -0.004   0.013   0.025
  0.378  -0.050  -0.007   0.025   0.048


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


    CHARGE:  cpu time      0.1343: real time      0.1343
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0950: real time      0.0950
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.09015    -2.35914     1.68360    -2.41684    -1.27671     8.32435
  Hartree    10.37653     8.79520     9.20878    -0.24318    -0.12844     0.83739
  E(xc)      -5.95493    -6.11592    -6.07407    -0.02529    -0.01332     0.08683
  Local     -26.41302   -16.40443   -19.02318     1.55720     0.82256    -5.36311
  n-local    -6.54100    -5.69580    -5.91705     0.13276     0.07011    -0.45720
  augment     0.22649     0.29969     0.28049     0.01151     0.00608    -0.03964
  Kinetic    16.26339    21.46804    20.10686     0.81738     0.43166    -2.81459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.05735    -0.00261     0.27516    -0.16647    -0.08806     0.57403
  in kB       1.69406    -0.00418     0.44086    -0.26671    -0.14109     0.91970
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.696      -0.004       0.450      -0.267      -0.140       0.915

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.289E+01 0.995E+01   -.257E+02 0.394E+01 -.136E+02   0.509E+01 -.780E+00 0.269E+01   0.580E-04 -.982E-05 -.145E-03
   -.188E+02 0.289E+01 -.995E+01   0.257E+02 -.394E+01 0.136E+02   -.509E+01 0.780E+00 -.269E+01   -.580E-04 0.981E-05 0.145E-03
 -----------------------------------------------------------------------------------------------
   -.176E-07 0.462E-08 -.580E-08   0.000E+00 0.000E+00 0.000E+00   -.269E-08 0.892E-09 -.669E-09   0.218E-07 -.340E-08 0.789E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69333      5.04703      4.83800        -1.782087      0.273289     -0.942712
      5.30667      4.95297      5.16200         1.782087     -0.273289      0.942712
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444198 eV

  energy  without entropy=       -6.72444198  energy(sigma->0) =       -6.72444198
 d Force =-0.3564405E-05[ 0.421E-04,-0.493E-04]  d Energy =-0.1542876E-05-0.202E-05
 d Force =-0.1950844E-05[ 0.705E-03,-0.708E-03]  d Ewald  =-0.1950918E-05 0.738E-10
 


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


    POTLOK:  cpu time      0.1367: real time      0.1368


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.003824
  kin. lattice  EKIN_LAT=         0.000000  (temperature   44.38 K)
  nose potential ES     =        -0.027629
  nose kinetic   EPS    =         0.025123
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723124 eV

  maximum distance moved by ions :      0.32E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1218: real time      1.1234


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0674
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3387: real time      0.3387

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2648071E-05  (-0.4136304E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.90561E-03    rms(broyden)= 0.89677E-03
  rms(prec ) = 0.10040E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461779
  -Hartree energ DENC   =       -28.38051131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681722
  PAW double counting   =        26.92891271      -26.98847631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443855 eV

  energy without entropy =       -6.72443855  energy(sigma->0) =       -6.72443855


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3214: real time      0.3215

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1292761E-05  (-0.9686171E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.58798E-03    rms(broyden)= 0.58711E-03
  rms(prec ) = 0.66348E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7690
  2.7690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461779
  -Hartree energ DENC   =       -28.38046344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681068
  PAW double counting   =        26.92879994      -26.98836331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952794
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443984 eV

  energy without entropy =       -6.72443984  energy(sigma->0) =       -6.72443984


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1028
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3221: real time      0.3223

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2640418E-05  (-0.9330105E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.48678E-04    rms(broyden)= 0.48006E-04
  rms(prec ) = 0.88180E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8453
  1.0342  2.6563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461779
  -Hartree energ DENC   =       -28.38051256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681643
  PAW double counting   =        26.92925019      -26.98881378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948698
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444248 eV

  energy without entropy =       -6.72444248  energy(sigma->0) =       -6.72444248


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




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9218312E-06  (-0.1019519E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461779
  -Hartree energ DENC   =       -28.38050661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681513
  PAW double counting   =        26.92919130      -26.98875486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949257
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444340 eV

  energy without entropy =       -6.72444340  energy(sigma->0) =       -6.72444340


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3719     alpha+bet : -0.0552

 val. band max:      -10.5547462840   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672495533   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3874967307
 Fermi energy:       -10.4753091459

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1672      0.00000
      3       0.5303      0.00000
      4       0.9743      0.00000
      5       0.9773      0.00000
      6       1.3555      0.00000
      7       1.3704      0.00000
      8       1.3882      0.00000
      9       1.9873      0.00000
     10       2.2657      0.00000
     11       2.2870      0.00000
     12       2.7298      0.00000
     13       2.7326      0.00000
     14       2.7564      0.00000
     15       2.8526      0.00000
     16       2.8712      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.005  -0.010
 -4.041  -6.881   0.003  -0.010  -0.019
  0.001   0.003  -0.336  -0.002  -0.003
 -0.005  -0.010  -0.002  -0.331   0.010
 -0.010  -0.019  -0.003   0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.058   0.196   0.379
 -0.392   0.052   0.008  -0.026  -0.050
 -0.058   0.008   0.001  -0.004  -0.007
  0.196  -0.026  -0.004   0.013   0.025
  0.379  -0.050  -0.007   0.025   0.048


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


    CHARGE:  cpu time      0.1333: real time      0.1333
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0962: real time      0.0962
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.23896    -2.35568     1.53133    -2.43943    -1.26032     8.21792
  Hartree    10.39161     8.79555     9.19333    -0.24543    -0.12680     0.82677
  E(xc)      -5.95360    -6.11590    -6.07545    -0.02549    -0.01317     0.08587
  Local     -26.50919   -16.40666   -18.92477     1.57171     0.81201    -5.29469
  n-local    -6.54911    -5.69599    -5.90875     0.13400     0.06921    -0.45139
  augment     0.22579     0.29968     0.28121     0.01161     0.00600    -0.03913
  Kinetic    16.21375    21.46687    20.15763     0.82494     0.42616    -2.77894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.06796    -0.00239     0.26428    -0.16809    -0.08689     0.56641
  in kB       1.71106    -0.00383     0.42343    -0.26931    -0.13922     0.90749
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.714      -0.004       0.434      -0.270      -0.138       0.902

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.189E+02 -.290E+01 0.978E+01   -.258E+02 0.396E+01 -.133E+02   0.511E+01 -.784E+00 0.264E+01   0.426E-05 -.165E-05 -.132E-04
   -.189E+02 0.290E+01 -.978E+01   0.258E+02 -.396E+01 0.133E+02   -.511E+01 0.784E+00 -.264E+01   -.426E-05 0.166E-05 0.132E-04
 -----------------------------------------------------------------------------------------------
   0.158E-08 -.386E-09 0.680E-09   0.000E+00 0.000E+00 0.000E+00   0.340E-09 -.302E-10 0.154E-09   -.119E-08 0.349E-09 -.516E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69189      5.04725      4.84082        -1.790964      0.274634     -0.925308
      5.30811      4.95275      5.15918         1.790964     -0.274634      0.925308
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444340 eV

  energy  without entropy=       -6.72444340  energy(sigma->0) =       -6.72444340
 d Force =-0.3856895E-05[ 0.583E-04,-0.660E-04]  d Energy = 0.1424717E-05-0.528E-05
 d Force =-0.2161147E-05[ 0.841E-03,-0.846E-03]  d Ewald  =-0.2161241E-05 0.939E-10
 


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


    POTLOK:  cpu time      0.1356: real time      0.1356


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.004603
  kin. lattice  EKIN_LAT=         0.000000  (temperature   53.41 K)
  nose potential ES     =        -0.032430
  nose kinetic   EPS    =         0.029149
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723122 eV

  maximum distance moved by ions :      0.35E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.7622: real time      1.7638


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0260: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3395: real time      0.3396

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3583815E-05  (-0.4984453E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448706 magnetization 

 Broyden mixing:
  rms(total) = 0.10169E-02    rms(broyden)= 0.10084E-02
  rms(prec ) = 0.11126E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462020
  -Hartree energ DENC   =       -28.38049366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681407
  PAW double counting   =        26.92908810      -26.98865160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950244
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443890 eV

  energy without entropy =       -6.72443890  energy(sigma->0) =       -6.72443890


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3218: real time      0.3218

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1364726E-05  (-0.1172535E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.65898E-03    rms(broyden)= 0.65812E-03
  rms(prec ) = 0.73085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7547
  2.7547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462020
  -Hartree energ DENC   =       -28.38044241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680662
  PAW double counting   =        26.92944633      -26.98900908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954836
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444026 eV

  energy without entropy =       -6.72444026  energy(sigma->0) =       -6.72444026


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1019
    MIXING:  cpu time      0.0962: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3220: real time      0.3221

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3125529E-05  (-0.1028768E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.48597E-04    rms(broyden)= 0.47850E-04
  rms(prec ) = 0.83266E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8411
  1.0399  2.6424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462020
  -Hartree energ DENC   =       -28.38050476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681447
  PAW double counting   =        26.92971792      -26.98928156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949608
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444339 eV

  energy without entropy =       -6.72444339  energy(sigma->0) =       -6.72444339


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




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0499
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1234: real time      0.1236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7505847E-06  (-0.8620908E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462020
  -Hartree energ DENC   =       -28.38050021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681347
  PAW double counting   =        26.92964587      -26.98920946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950043
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444414 eV

  energy without entropy =       -6.72444414  energy(sigma->0) =       -6.72444414


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3710     alpha+bet : -0.0552

 val. band max:      -10.5547502149   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663549183   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3883952966
 Fermi energy:       -10.4753082160

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1664      0.00000
      3       0.5301      0.00000
      4       0.9749      0.00000
      5       0.9776      0.00000
      6       1.3573      0.00000
      7       1.3709      0.00000
      8       1.3889      0.00000
      9       1.9877      0.00000
     10       2.2672      0.00000
     11       2.2882      0.00000
     12       2.7304      0.00000
     13       2.7336      0.00000
     14       2.7561      0.00000
     15       2.8540      0.00000
     16       2.8721      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001  -0.005  -0.010
 -4.041  -6.881   0.003  -0.010  -0.020
  0.001   0.003  -0.336  -0.001  -0.003
 -0.005  -0.010  -0.001  -0.331   0.010
 -0.010  -0.020  -0.003   0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.058   0.192   0.381
 -0.392   0.052   0.008  -0.025  -0.050
 -0.058   0.008   0.001  -0.004  -0.008
  0.192  -0.025  -0.004   0.012   0.025
  0.381  -0.050  -0.008   0.025   0.049


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


    CHARGE:  cpu time      0.1337: real time      0.1337
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0825: real time      0.0825
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0962: real time      0.0962
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.40058    -2.35193     1.36596    -2.46396    -1.24179     8.09760
  Hartree    10.40815     8.79593     9.17640    -0.24790    -0.12494     0.81467
  E(xc)      -5.95192    -6.11586    -6.07717    -0.02575    -0.01297     0.08461
  Local     -26.61388   -16.40909   -18.81764     1.58752     0.80007    -5.21717
  n-local    -6.55795    -5.69620    -5.89970     0.13535     0.06820    -0.44478
  augment     0.22502     0.29966     0.28199     0.01173     0.00591    -0.03856
  Kinetic    16.15932    21.46561    20.21333     0.83323     0.41990    -2.73826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.07906    -0.00213     0.25292    -0.16978    -0.08562     0.55811
  in kB       1.72885    -0.00341     0.40523    -0.27201    -0.13718     0.89420
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.732      -0.003       0.418      -0.272      -0.136       0.888

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.190E+02 -.292E+01 0.959E+01   -.260E+02 0.398E+01 -.131E+02   0.514E+01 -.788E+00 0.259E+01   0.500E-05 -.167E-05 -.168E-04
   -.190E+02 0.292E+01 -.959E+01   0.260E+02 -.398E+01 0.131E+02   -.514E+01 0.788E+00 -.259E+01   -.500E-05 0.167E-05 0.168E-04
 -----------------------------------------------------------------------------------------------
   0.320E-08 -.610E-09 0.146E-08   0.000E+00 0.000E+00 0.000E+00   0.149E-08 0.154E-09 -.106E-09   -.248E-08 0.512E-09 -.116E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69034      5.04749      4.84394        -1.799976      0.276000     -0.907163
      5.30966      4.95251      5.15606         1.799976     -0.276000      0.907163
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444414 eV

  energy  without entropy=       -6.72444414  energy(sigma->0) =       -6.72444414
 d Force =-0.2257421E-06[ 0.707E-04,-0.711E-04]  d Energy = 0.7351930E-06-0.961E-06
 d Force =-0.2412235E-05[ 0.102E-02,-0.103E-02]  d Ewald  =-0.2412366E-05 0.132E-09
 


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


    POTLOK:  cpu time      0.1367: real time      0.1368


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.005620
  kin. lattice  EKIN_LAT=         0.000000  (temperature   65.22 K)
  nose potential ES     =        -0.037580
  nose kinetic   EPS    =         0.033292
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723113 eV

  maximum distance moved by ions :      0.39E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0829: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.7632: real time      1.7651


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0672
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0957: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3392: real time      0.3393

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5584441E-05  (-0.6124757E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448704 magnetization 

 Broyden mixing:
  rms(total) = 0.11297E-02    rms(broyden)= 0.11203E-02
  rms(prec ) = 0.12362E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462291
  -Hartree energ DENC   =       -28.38049590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681459
  PAW double counting   =        26.92952118      -26.98908473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950229
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443780 eV

  energy without entropy =       -6.72443780  energy(sigma->0) =       -6.72443780


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3219: real time      0.3220

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1774054E-05  (-0.1373254E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.72948E-03    rms(broyden)= 0.72855E-03
  rms(prec ) = 0.80900E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7435
  2.7435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462291
  -Hartree energ DENC   =       -28.38041575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680276
  PAW double counting   =        26.92991031      -26.98947288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957335
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443958 eV

  energy without entropy =       -6.72443958  energy(sigma->0) =       -6.72443958


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1019
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3213: real time      0.3214

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3471749E-05  (-0.1264080E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.52096E-04    rms(broyden)= 0.51259E-04
  rms(prec ) = 0.90035E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8410
  1.0381  2.6438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462291
  -Hartree energ DENC   =       -28.38051194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681560
  PAW double counting   =        26.93033576      -26.98989952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949229
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444305 eV

  energy without entropy =       -6.72444305  energy(sigma->0) =       -6.72444305


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




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1280: real time      0.1281

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8086433E-06  (-0.1044462E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462291
  -Hartree energ DENC   =       -28.38050449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681414
  PAW double counting   =        26.93024445      -26.98980813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949917
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444386 eV

  energy without entropy =       -6.72444386  energy(sigma->0) =       -6.72444386


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3707     alpha+bet : -0.0552

 val. band max:      -10.5547495865   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1660832092   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3886663772
 Fermi energy:       -10.4753050195

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1661      0.00000
      3       0.5305      0.00000
      4       0.9747      0.00000
      5       0.9776      0.00000
      6       1.3571      0.00000
      7       1.3720      0.00000
      8       1.3891      0.00000
      9       1.9885      0.00000
     10       2.2674      0.00000
     11       2.2884      0.00000
     12       2.7304      0.00000
     13       2.7333      0.00000
     14       2.7570      0.00000
     15       2.8544      0.00000
     16       2.8725      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.005  -0.010
 -4.041  -6.881   0.003  -0.010  -0.020
  0.002   0.003  -0.336  -0.001  -0.003
 -0.005  -0.010  -0.001  -0.331   0.010
 -0.010  -0.020  -0.003   0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.059   0.188   0.383
 -0.392   0.052   0.008  -0.025  -0.051
 -0.059   0.008   0.001  -0.004  -0.008
  0.188  -0.025  -0.004   0.012   0.024
  0.383  -0.051  -0.008   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1347
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0963: real time      0.0963
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.57691    -2.34783     1.18555    -2.49071    -1.22067     7.96046
  Hartree    10.42620     8.79635     9.15794    -0.25059    -0.12281     0.80087
  E(xc)      -5.95008    -6.11582    -6.07905    -0.02603    -0.01275     0.08318
  Local     -26.72812   -16.41175   -18.70076     1.60475     0.78647    -5.12881
  n-local    -6.56760    -5.69642    -5.88984     0.13682     0.06703    -0.43725
  augment     0.22418     0.29964     0.28285     0.01186     0.00581    -0.03790
  Kinetic    16.09992    21.46423    20.27411     0.84228     0.41275    -2.69187
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09115    -0.00185     0.24054    -0.17161    -0.08417     0.54867
  in kB       1.74821    -0.00297     0.38539    -0.27496    -0.13485     0.87907
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.752      -0.003       0.401      -0.276      -0.134       0.871

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.191E+02 -.293E+01 0.938E+01   -.261E+02 0.400E+01 -.128E+02   0.516E+01 -.792E+00 0.253E+01   0.682E-05 -.192E-05 -.192E-04
   -.191E+02 0.293E+01 -.938E+01   0.261E+02 -.400E+01 0.128E+02   -.516E+01 0.792E+00 -.253E+01   -.683E-05 0.192E-05 0.192E-04
 -----------------------------------------------------------------------------------------------
   0.608E-08 -.104E-08 0.280E-08   0.000E+00 0.000E+00 0.000E+00   0.189E-08 0.313E-09 0.860E-09   -.469E-08 0.824E-09 -.230E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68865      5.04774      4.84741        -1.809755      0.277480     -0.886944
      5.31135      4.95226      5.15259         1.809755     -0.277480      0.886944
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444386 eV

  energy  without entropy=       -6.72444386  energy(sigma->0) =       -6.72444386
 d Force =-0.2111106E-06[ 0.869E-04,-0.873E-04]  d Energy =-0.2805792E-06 0.695E-07
 d Force =-0.2709049E-05[ 0.125E-02,-0.126E-02]  d Ewald  =-0.2709224E-05 0.175E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1356: real time      0.1356


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.006951
  kin. lattice  EKIN_LAT=         0.000000  (temperature   80.66 K)
  nose potential ES     =        -0.043063
  nose kinetic   EPS    =         0.037457
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723099 eV

  maximum distance moved by ions :      0.43E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0098
     LOOP+:  cpu time      1.7668: real time      1.7689


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0689
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1012: real time      0.1012
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3402: real time      0.3403

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7326140E-05  (-0.7620227E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448701 magnetization 

 Broyden mixing:
  rms(total) = 0.12603E-02    rms(broyden)= 0.12499E-02
  rms(prec ) = 0.13795E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462597
  -Hartree energ DENC   =       -28.38049703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681539
  PAW double counting   =        26.93008648      -26.98965005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950291
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443572 eV

  energy without entropy =       -6.72443572  energy(sigma->0) =       -6.72443572


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1085: real time      0.1086
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3304: real time      0.3305

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2556225E-05  (-0.1725371E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.81401E-03    rms(broyden)= 0.81298E-03
  rms(prec ) = 0.90271E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7420
  2.7420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462597
  -Hartree energ DENC   =       -28.38039930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680075
  PAW double counting   =        26.93057540      -26.99013782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958971
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443828 eV

  energy without entropy =       -6.72443828  energy(sigma->0) =       -6.72443828


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0520
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4072953E-05  (-0.1566798E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.57531E-04    rms(broyden)= 0.56590E-04
  rms(prec ) = 0.99550E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8405
  1.0362  2.6447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462597
  -Hartree energ DENC   =       -28.38051474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681631
  PAW double counting   =        26.93110309      -26.99066691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949250
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444235 eV

  energy without entropy =       -6.72444235  energy(sigma->0) =       -6.72444235


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1294

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9138680E-06  (-0.1243627E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462597
  -Hartree energ DENC   =       -28.38050773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681484
  PAW double counting   =        26.93099637      -26.99056010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949905
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444327 eV

  energy without entropy =       -6.72444327  energy(sigma->0) =       -6.72444327


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3712     alpha+bet : -0.0552

 val. band max:      -10.5547495232   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665539894   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3881955338
 Fermi energy:       -10.4753071768

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1666      0.00000
      3       0.5308      0.00000
      4       0.9740      0.00000
      5       0.9773      0.00000
      6       1.3558      0.00000
      7       1.3721      0.00000
      8       1.3886      0.00000
      9       1.9889      0.00000
     10       2.2663      0.00000
     11       2.2877      0.00000
     12       2.7294      0.00000
     13       2.7328      0.00000
     14       2.7579      0.00000
     15       2.8537      0.00000
     16       2.8721      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.005  -0.010
 -4.041  -6.881   0.003  -0.009  -0.020
  0.002   0.003  -0.336  -0.001  -0.003
 -0.005  -0.009  -0.001  -0.332   0.009
 -0.010  -0.020  -0.003   0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.059   0.183   0.385
 -0.392   0.052   0.008  -0.024  -0.051
 -0.059   0.008   0.001  -0.004  -0.008
  0.183  -0.024  -0.004   0.011   0.024
  0.385  -0.051  -0.008   0.024   0.050


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0987: real time      0.0987
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.76999    -2.34335     0.98799    -2.52000    -1.19641     7.80289
  Hartree    10.44597     8.79681     9.13772    -0.25354    -0.12037     0.78501
  E(xc)      -5.94807    -6.11578    -6.08111    -0.02633    -0.01250     0.08153
  Local     -26.85320   -16.41465   -18.57278     1.62362     0.77084    -5.02729
  n-local    -6.57816    -5.69667    -5.87903     0.13843     0.06570    -0.42860
  augment     0.22326     0.29962     0.28378     0.01201     0.00569    -0.03715
  Kinetic    16.03487    21.46272    20.34067     0.85219     0.40455    -2.63857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10438    -0.00155     0.22700    -0.17363    -0.08250     0.53782
  in kB       1.76942    -0.00248     0.36369    -0.27818    -0.13218     0.86169
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.774      -0.002       0.384      -0.279      -0.131       0.852

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.295E+01 0.914E+01   -.263E+02 0.403E+01 -.125E+02   0.520E+01 -.797E+00 0.247E+01   0.742E-05 -.206E-05 -.220E-04
   -.192E+02 0.295E+01 -.914E+01   0.263E+02 -.403E+01 0.125E+02   -.520E+01 0.797E+00 -.247E+01   -.742E-05 0.206E-05 0.220E-04
 -----------------------------------------------------------------------------------------------
   0.403E-08 -.773E-09 0.192E-08   0.000E+00 0.000E+00 0.000E+00   0.179E-08 0.392E-09 0.854E-09   -.303E-08 0.643E-09 -.161E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68681      5.04802      4.85131        -1.820402      0.279092     -0.864266
      5.31319      4.95198      5.14869         1.820402     -0.279092      0.864266
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444327 eV

  energy  without entropy=       -6.72444327  energy(sigma->0) =       -6.72444327
 d Force =-0.1912318E-06[ 0.108E-03,-0.109E-03]  d Energy =-0.5917376E-06 0.401E-06
 d Force =-0.3058903E-05[ 0.156E-02,-0.157E-02]  d Ewald  =-0.3059154E-05 0.251E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1382: real time      0.1382


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.008702
  kin. lattice  EKIN_LAT=         0.000000  (temperature  100.98 K)
  nose potential ES     =        -0.048856
  nose kinetic   EPS    =         0.041518
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723080 eV

  maximum distance moved by ions :      0.48E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0837: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7958: real time      1.7976


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3452: real time      0.3453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9412578E-05  (-0.9591244E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448699 magnetization 

 Broyden mixing:
  rms(total) = 0.14136E-02    rms(broyden)= 0.14019E-02
  rms(prec ) = 0.15474E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462951
  -Hartree energ DENC   =       -28.38050147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681690
  PAW double counting   =        26.93080487      -26.99036849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950070
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443294 eV

  energy without entropy =       -6.72443294  energy(sigma->0) =       -6.72443294


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3278: real time      0.3279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3690507E-05  (-0.2194047E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.91356E-03    rms(broyden)= 0.91240E-03
  rms(prec ) = 0.10130E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7421
  2.7421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462951
  -Hartree energ DENC   =       -28.38038602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679942
  PAW double counting   =        26.93139809      -26.99096034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960372
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443663 eV

  energy without entropy =       -6.72443663  energy(sigma->0) =       -6.72443663


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3282

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4820648E-05  (-0.1968484E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.64331E-04    rms(broyden)= 0.63274E-04
  rms(prec ) = 0.11110E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8402
  1.0353  2.6451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462951
  -Hartree energ DENC   =       -28.38052002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681742
  PAW double counting   =        26.93203624      -26.99160014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444145 eV

  energy without entropy =       -6.72444145  energy(sigma->0) =       -6.72444145


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1087216E-05  (-0.1549985E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.37904E-04    rms(broyden)= 0.37822E-04
  rms(prec ) = 0.83153E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2096
  1.0113  3.1203  2.4971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462951
  -Hartree energ DENC   =       -28.38051267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681581
  PAW double counting   =        26.93191132      -26.99147511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949783
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444254 eV

  energy without entropy =       -6.72444254  energy(sigma->0) =       -6.72444254


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0993: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2102579E-05  (-0.9427836E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.11208E-04    rms(broyden)= 0.11193E-04
  rms(prec ) = 0.32874E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0591
  3.3237  2.6432  0.9981  1.2715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462951
  -Hartree energ DENC   =       -28.38050087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681303
  PAW double counting   =        26.93168414      -26.99124781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950908
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444464 eV

  energy without entropy =       -6.72444464  energy(sigma->0) =       -6.72444464


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0504
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      0.3289: real time      0.3290

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1548388E-05  (-0.4185367E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.10907E-04    rms(broyden)= 0.10907E-04
  rms(prec ) = 0.20055E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4051
  4.5861  2.9305  2.5475  1.0109  0.9504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462951
  -Hartree energ DENC   =       -28.38049469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681125
  PAW double counting   =        26.93169695      -26.99126061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951502
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444619 eV

  energy without entropy =       -6.72444619  energy(sigma->0) =       -6.72444619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1295: real time      0.1296

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8348864E-06  (-0.1944937E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462951
  -Hartree energ DENC   =       -28.38049172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681034
  PAW double counting   =        26.93176107      -26.99132478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951788
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444702 eV

  energy without entropy =       -6.72444702  energy(sigma->0) =       -6.72444702


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3678     alpha+bet : -0.0552

 val. band max:      -10.5547589414   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1630655390   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3916934025
 Fermi energy:       -10.4752909009

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1631      0.00000
      3       0.5277      0.00000
      4       0.9772      0.00000
      5       0.9807      0.00000
      6       1.3672      0.00000
      7       1.3712      0.00000
      8       1.3909      0.00000
      9       1.9850      0.00000
     10       2.2750      0.00000
     11       2.2936      0.00000
     12       2.7278      0.00000
     13       2.7362      0.00000
     14       2.7583      0.00000
     15       2.8585      0.00000
     16       2.8765      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.005  -0.010
 -4.041  -6.881   0.003  -0.009  -0.020
  0.002   0.003  -0.336  -0.001  -0.003
 -0.005  -0.009  -0.001  -0.332   0.009
 -0.010  -0.020  -0.003   0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.059   0.178   0.388
 -0.392   0.052   0.008  -0.023  -0.051
 -0.059   0.008   0.001  -0.004  -0.008
  0.178  -0.023  -0.004   0.011   0.023
  0.388  -0.051  -0.008   0.023   0.051


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0997: real time      0.0997
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.98195    -2.33844     0.77112    -2.55213    -1.16833     7.62046
  Hartree    10.46761     8.79731     9.11556    -0.25677    -0.11755     0.76669
  E(xc)      -5.94586    -6.11572    -6.08336    -0.02667    -0.01221     0.07962
  Local     -26.99046   -16.41783   -18.43234     1.64432     0.75275    -4.90979
  n-local    -6.58976    -5.69694    -5.86716     0.14019     0.06416    -0.41858
  augment     0.22224     0.29960     0.28482     0.01216     0.00556    -0.03628
  Kinetic    15.96360    21.46107    20.41358     0.86303     0.39507    -2.57699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.11907    -0.00121     0.21197    -0.17586    -0.08055     0.52512
  in kB       1.79295    -0.00194     0.33961    -0.28176    -0.12906     0.84134
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.798      -0.002       0.365      -0.283      -0.127       0.830

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E+02 -.297E+01 0.887E+01   -.264E+02 0.405E+01 -.121E+02   0.523E+01 -.802E+00 0.239E+01   -.950E-06 -.194E-06 0.367E-06
   -.194E+02 0.297E+01 -.887E+01   0.264E+02 -.405E+01 0.121E+02   -.523E+01 0.802E+00 -.239E+01   0.948E-06 0.195E-06 -.367E-06
 -----------------------------------------------------------------------------------------------
   0.169E-08 -.292E-09 0.691E-09   0.000E+00 0.000E+00 0.000E+00   0.235E-09 -.465E-10 0.770E-10   -.166E-08 0.318E-09 -.738E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68481      5.04832      4.85571        -1.832038      0.280854     -0.838655
      5.31519      4.95168      5.14429         1.832038     -0.280854      0.838655
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444702 eV

  energy  without entropy=       -6.72444702  energy(sigma->0) =       -6.72444702
 d Force =-0.7205080E-07[ 0.136E-03,-0.137E-03]  d Energy = 0.3757778E-05-0.383E-05
 d Force =-0.3542938E-05[ 0.196E-02,-0.197E-02]  d Ewald  =-0.3543306E-05 0.368E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1382: real time      0.1382


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.011013
  kin. lattice  EKIN_LAT=         0.000000  (temperature  127.80 K)
  nose potential ES     =        -0.054931
  nose kinetic   EPS    =         0.045306
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723059 eV

  maximum distance moved by ions :      0.55E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.396 BETA=-1.423
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0093: real time      0.0095
     LOOP+:  cpu time      2.7793: real time      2.7815


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1094: real time      0.1094
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3546: real time      0.3547

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8589887E-05  (-0.1282383E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.25359E-04    rms(broyden)= 0.25293E-04
  rms(prec ) = 0.74126E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463346
  -Hartree energ DENC   =       -28.38044987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681142
  PAW double counting   =        26.93280885      -26.99237256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955533
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443760 eV

  energy without entropy =       -6.72443760  energy(sigma->0) =       -6.72443760


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1058
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3291

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1999236E-05  (-0.2390763E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.19017E-04    rms(broyden)= 0.19012E-04
  rms(prec ) = 0.62774E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7230
  2.7230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463346
  -Hartree energ DENC   =       -28.38047992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681436
  PAW double counting   =        26.93282463      -26.99238844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953012
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443960 eV

  energy without entropy =       -6.72443960  energy(sigma->0) =       -6.72443960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1051
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3288: real time      0.3289

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5869121E-05  (-0.2565092E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.96198E-05    rms(broyden)= 0.96195E-05
  rms(prec ) = 0.25408E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5946
  1.4610  3.7283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463346
  -Hartree energ DENC   =       -28.38052458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681607
  PAW double counting   =        26.93275572      -26.99231954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949302
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444547 eV

  energy without entropy =       -6.72444547  energy(sigma->0) =       -6.72444547


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3334: real time      0.3334

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1193807E-05  (-0.2574243E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.61418E-05    rms(broyden)= 0.61417E-05
  rms(prec ) = 0.13783E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3869
  6.2827  1.0217  2.8563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463346
  -Hartree energ DENC   =       -28.38050850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681261
  PAW double counting   =        26.93273529      -26.99229903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950692
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444666 eV

  energy without entropy =       -6.72444666  energy(sigma->0) =       -6.72444666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0487
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5540797E-06  (-0.1231996E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463346
  -Hartree energ DENC   =       -28.38048234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680844
  PAW double counting   =        26.93274102      -26.99230468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952955
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444721 eV

  energy without entropy =       -6.72444721  energy(sigma->0) =       -6.72444721


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3676     alpha+bet : -0.0552

 val. band max:      -10.5547647749   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1622126836   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3925520913
 Fermi energy:       -10.4752342902

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1622      0.00000
      3       0.5304      0.00000
      4       0.9769      0.00000
      5       0.9789      0.00000
      6       1.3469      0.00000
      7       1.3882      0.00000
      8       1.3937      0.00000
      9       1.9737      0.00000
     10       2.2928      0.00000
     11       2.2953      0.00000
     12       2.7309      0.00000
     13       2.7359      0.00000
     14       2.7581      0.00000
     15       2.8444      0.00000
     16       2.8870      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.004  -0.010
 -4.041  -6.881   0.003  -0.009  -0.020
  0.002   0.003  -0.336  -0.001  -0.003
 -0.004  -0.009  -0.001  -0.332   0.009
 -0.010  -0.020  -0.003   0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.060   0.171   0.391
 -0.392   0.052   0.008  -0.023  -0.052
 -0.060   0.008   0.001  -0.003  -0.008
  0.171  -0.023  -0.003   0.010   0.023
  0.391  -0.052  -0.008   0.023   0.051


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1346
    FORLOC:  cpu time      0.0115: real time      0.0115
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0990: real time      0.0990
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.21486    -2.33305     0.53282    -2.58744    -1.13560     7.40773
  Hartree    10.49145     8.79786     9.09117    -0.26032    -0.11426     0.74528
  E(xc)      -5.94344    -6.11566    -6.08584    -0.02704    -0.01187     0.07740
  Local     -27.14135   -16.42133   -18.27796     1.66707     0.73166    -4.77273
  n-local    -6.60250    -5.69724    -5.85413     0.14213     0.06236    -0.40690
  augment     0.22113     0.29957     0.28596     0.01232     0.00540    -0.03527
  Kinetic    15.88514    21.45925    20.49386     0.87498     0.38400    -2.50504
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.13504    -0.00084     0.19564    -0.17829    -0.07830     0.51047
  in kB       1.81854    -0.00135     0.31345    -0.28566    -0.12546     0.81787
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.825      -0.001       0.347      -0.287      -0.123       0.803

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.195E+02 -.299E+01 0.856E+01   -.266E+02 0.408E+01 -.117E+02   0.526E+01 -.807E+00 0.231E+01   -.722E-06 0.355E-06 -.536E-06
   -.195E+02 0.299E+01 -.856E+01   0.266E+02 -.408E+01 0.117E+02   -.526E+01 0.807E+00 -.231E+01   0.723E-06 -.355E-06 0.536E-06
 -----------------------------------------------------------------------------------------------
   -.456E-09 -.287E-10 0.108E-10   0.000E+00 0.000E+00 0.000E+00   -.810E-10 -.233E-10 0.370E-10   0.451E-09 0.929E-10 -.992E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68262      5.04865      4.86071        -1.844727      0.282772     -0.809616
      5.31738      4.95135      5.13929         1.844727     -0.282772      0.809616
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444721 eV

  energy  without entropy=       -6.72444721  energy(sigma->0) =       -6.72444721
 d Force = 0.2061488E-07[ 0.173E-03,-0.173E-03]  d Energy = 0.1914703E-06-0.171E-06
 d Force =-0.3946934E-05[ 0.250E-02,-0.251E-02]  d Ewald  =-0.3947447E-05 0.512E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1378: real time      0.1379


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.014070
  kin. lattice  EKIN_LAT=         0.000000  (temperature  163.27 K)
  nose potential ES     =        -0.061249
  nose kinetic   EPS    =         0.048600
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723027 eV

  maximum distance moved by ions :      0.62E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.413 BETA=-1.444
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      2.1401: real time      2.1421


--------------------------------------- Ionic step       77  -------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0302: real time      0.0302
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3463: real time      0.3463

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4318739E-05  (-0.4526958E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.17134E-04    rms(broyden)= 0.17112E-04
  rms(prec ) = 0.44226E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463796
  -Hartree energ DENC   =       -28.38052952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681787
  PAW double counting   =        26.93391883      -26.99348281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949110
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444234 eV

  energy without entropy =       -6.72444234  energy(sigma->0) =       -6.72444234


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3264: real time      0.3265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1115325E-05  (-0.8433830E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.11876E-04    rms(broyden)= 0.11873E-04
  rms(prec ) = 0.36128E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1472
  1.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463796
  -Hartree energ DENC   =       -28.38046874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680834
  PAW double counting   =        26.93379745      -26.99336105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954383
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444346 eV

  energy without entropy =       -6.72444346  energy(sigma->0) =       -6.72444346


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0303: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3308: real time      0.3309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1626831E-05  (-0.1772946E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.68303E-05    rms(broyden)= 0.68301E-05
  rms(prec ) = 0.24777E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1578
  0.9890  3.3267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463796
  -Hartree energ DENC   =       -28.38049478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681127
  PAW double counting   =        26.93387710      -26.99344086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952220
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444508 eV

  energy without entropy =       -6.72444508  energy(sigma->0) =       -6.72444508


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3333: real time      0.3333

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1793831E-05  (-0.5883336E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.49146E-05    rms(broyden)= 0.49146E-05
  rms(prec ) = 0.10186E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8538
  4.9575  1.0181  2.5859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463796
  -Hartree energ DENC   =       -28.38052392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681465
  PAW double counting   =        26.93395234      -26.99351630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949804
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444688 eV

  energy without entropy =       -6.72444688  energy(sigma->0) =       -6.72444688


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1299: real time      0.1300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3541530E-06  (-0.7681500E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463796
  -Hartree energ DENC   =       -28.38048429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680850
  PAW double counting   =        26.93383722      -26.99340090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953214
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444723 eV

  energy without entropy =       -6.72444723  energy(sigma->0) =       -6.72444723


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3657     alpha+bet : -0.0552

 val. band max:      -10.5547660719   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1610697653   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3936963066
 Fermi energy:       -10.4752833333

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1611      0.00000
      3       0.5271      0.00000
      4       0.9782      0.00000
      5       0.9835      0.00000
      6       1.3698      0.00000
      7       1.3744      0.00000
      8       1.3915      0.00000
      9       1.9809      0.00000
     10       2.2844      0.00000
     11       2.2971      0.00000
     12       2.7248      0.00000
     13       2.7364      0.00000
     14       2.7651      0.00000
     15       2.8598      0.00000
     16       2.8789      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.004  -0.010
 -4.041  -6.881   0.003  -0.008  -0.020
  0.002   0.003  -0.336  -0.001  -0.003
 -0.004  -0.008  -0.001  -0.332   0.009
 -0.010  -0.020  -0.003   0.009  -0.315
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.060   0.164   0.394
 -0.392   0.052   0.008  -0.022  -0.052
 -0.060   0.008   0.001  -0.003  -0.008
  0.164  -0.022  -0.003   0.009   0.022
  0.394  -0.052  -0.008   0.022   0.052


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1346
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0990: real time      0.0990
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.47055    -2.32713     0.27121    -2.62618    -1.09721     7.15807
  Hartree    10.51762     8.79847     9.06440    -0.26422    -0.11039     0.72016
  E(xc)      -5.94078    -6.11560    -6.08856    -0.02744    -0.01146     0.07480
  Local     -27.30699   -16.42516   -18.10849     1.69203     0.70692    -4.61188
  n-local    -6.61649    -5.69756    -5.83982     0.14426     0.06025    -0.39319
  augment     0.21990     0.29954     0.28724     0.01250     0.00521    -0.03409
  Kinetic    15.79902    21.45726    20.58198     0.88808     0.37102    -2.42063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.15257    -0.00044     0.17772    -0.18097    -0.07566     0.49325
  in kB       1.84663    -0.00071     0.28473    -0.28995    -0.12122     0.79027
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     1.854      -0.001       0.328      -0.291      -0.118       0.772

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.196E+02 -.301E+01 0.821E+01   -.268E+02 0.411E+01 -.112E+02   0.530E+01 -.813E+00 0.222E+01   -.243E-05 0.188E-06 -.134E-05
   -.196E+02 0.301E+01 -.821E+01   0.268E+02 -.411E+01 0.112E+02   -.530E+01 0.813E+00 -.222E+01   0.243E-05 -.188E-06 0.134E-05
 -----------------------------------------------------------------------------------------------
   -.519E-09 0.554E-10 -.411E-09   0.000E+00 0.000E+00 0.000E+00   -.523E-10 -.219E-11 -.859E-10   0.619E-09 -.112E-09 0.623E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68023      5.04901      4.86641        -1.858572      0.284858     -0.776505
      5.31977      4.95099      5.13359         1.858572     -0.284858      0.776505
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444723 eV

  energy  without entropy=       -6.72444723  energy(sigma->0) =       -6.72444723
 d Force =-0.1377473E-06[ 0.222E-03,-0.223E-03]  d Energy = 0.1732102E-07-0.155E-06
 d Force =-0.4494829E-05[ 0.321E-02,-0.322E-02]  d Ewald  =-0.4495538E-05 0.708E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.018109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  210.15 K)
  nose potential ES     =        -0.067760
  nose kinetic   EPS    =         0.051113
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722986 eV

  maximum distance moved by ions :      0.70E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.425 BETA=-1.460
    WAVPRE:  cpu time      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      2.1314: real time      2.1332


--------------------------------------- Ionic step       78  -------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0306: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0970: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3467

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1727806E-05  (-0.3890291E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.14277E-04    rms(broyden)= 0.14185E-04
  rms(prec ) = 0.25438E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464307
  -Hartree energ DENC   =       -28.38045077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680459
  PAW double counting   =        26.93476516      -26.99432853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956509
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444515 eV

  energy without entropy =       -6.72444515  energy(sigma->0) =       -6.72444515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1300: real time      0.1301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4115543E-06  (-0.1669149E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448721 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464307
  -Hartree energ DENC   =       -28.38054548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681826
  PAW double counting   =        26.93499080      -26.99455479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948385
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444556 eV

  energy without entropy =       -6.72444556  energy(sigma->0) =       -6.72444556


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3730     alpha+bet : -0.0552

 val. band max:      -10.5547419233   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674162798   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3873256435
 Fermi energy:       -10.4752888435

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1674      0.00000
      3       0.5233      0.00000
      4       0.9756      0.00000
      5       0.9884      0.00000
      6       1.3522      0.00000
      7       1.3718      0.00000
      8       1.3865      0.00000
      9       1.9631      0.00000
     10       2.2764      0.00000
     11       2.2881      0.00000
     12       2.7098      0.00000
     13       2.7327      0.00000
     14       2.7746      0.00000
     15       2.8417      0.00000
     16       2.8739      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.004  -0.010
 -4.041  -6.881   0.003  -0.008  -0.020
  0.002   0.003  -0.336  -0.001  -0.003
 -0.004  -0.008  -0.001  -0.333   0.008
 -0.010  -0.020  -0.003   0.008  -0.315
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.061   0.156   0.397
 -0.392   0.052   0.008  -0.021  -0.052
 -0.061   0.008   0.001  -0.003  -0.008
  0.156  -0.021  -0.003   0.008   0.021
  0.397  -0.052  -0.008   0.021   0.053


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1358
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.75023    -2.32066    -0.01493    -2.66853    -1.05193     6.86357
  Hartree    10.54624     8.79913     9.03511    -0.26848    -0.10584     0.69054
  E(xc)      -5.93788    -6.11554    -6.09154    -0.02788    -0.01099     0.07172
  Local     -27.48817   -16.42935   -17.92312     1.71931     0.67775    -4.42214
  n-local    -6.63180    -5.69792    -5.82416     0.14659     0.05776    -0.37702
  augment     0.21855     0.29951     0.28862     0.01270     0.00500    -0.03268
  Kinetic    15.70481    21.45508    20.67837     0.90240     0.35571    -2.32105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.17173    -0.00001     0.15809    -0.18389    -0.07253     0.47293
  in kB       1.87733    -0.00002     0.25330    -0.29463    -0.11621     0.75772
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     1.886       0.000       0.310      -0.296      -0.113       0.735

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.198E+02 -.304E+01 0.781E+01   -.270E+02 0.414E+01 -.107E+02   0.535E+01 -.820E+00 0.211E+01   0.412E-05 -.131E-05 0.324E-05
   -.198E+02 0.304E+01 -.781E+01   0.270E+02 -.414E+01 0.107E+02   -.535E+01 0.820E+00 -.211E+01   -.412E-05 0.131E-05 -.324E-05
 -----------------------------------------------------------------------------------------------
   -.145E-08 -.466E-09 -.313E-09   0.000E+00 0.000E+00 0.000E+00   -.386E-09 -.260E-09 -.153E-09   0.120E-08 -.333E-09 -.402E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67764      5.04940      4.87293        -1.873591      0.287126     -0.738584
      5.32236      4.95060      5.12707         1.873591     -0.287126      0.738584
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444556 eV

  energy  without entropy=       -6.72444556  energy(sigma->0) =       -6.72444556
 d Force =-0.3943003E-06[ 0.287E-03,-0.288E-03]  d Energy =-0.1670405E-05 0.128E-05
 d Force =-0.5110502E-05[ 0.414E-02,-0.415E-02]  d Ewald  =-0.5111595E-05 0.109E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1378: real time      0.1378


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.023420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.78 K)
  nose potential ES     =        -0.074398
  nose kinetic   EPS    =         0.052488
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722935 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.432 BETA=-1.471
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1420: real time      1.1436


--------------------------------------- Ionic step       79  -------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0680
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0966: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3456

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3048450E-05  (-0.3852497E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.15152E-04    rms(broyden)= 0.14914E-04
  rms(prec ) = 0.37086E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464886
  -Hartree energ DENC   =       -28.38064830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683509
  PAW double counting   =        26.93596678      -26.99553136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939960
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444210 eV

  energy without entropy =       -6.72444210  energy(sigma->0) =       -6.72444210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1288: real time      0.1289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8206151E-06  (-0.6360459E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464886
  -Hartree energ DENC   =       -28.38059565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682661
  PAW double counting   =        26.93585138      -26.99541568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944487
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444292 eV

  energy without entropy =       -6.72444292  energy(sigma->0) =       -6.72444292


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3780     alpha+bet : -0.0552

 val. band max:      -10.5547224337   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719952730   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3827271607
 Fermi energy:       -10.4752927108

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1720      0.00000
      3       0.5213      0.00000
      4       0.9735      0.00000
      5       0.9891      0.00000
      6       1.3438      0.00000
      7       1.3679      0.00000
      8       1.3828      0.00000
      9       1.9558      0.00000
     10       2.2690      0.00000
     11       2.2824      0.00000
     12       2.7025      0.00000
     13       2.7299      0.00000
     14       2.7760      0.00000
     15       2.8329      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
 -2.344  -4.041   0.002  -0.004  -0.010
 -4.041  -6.881   0.003  -0.008  -0.021
  0.002   0.003  -0.336  -0.001  -0.003
 -0.004  -0.008  -0.001  -0.333   0.008
 -0.010  -0.021  -0.003   0.008  -0.315
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.061   0.147   0.400
 -0.392   0.052   0.008  -0.019  -0.053
 -0.061   0.008   0.001  -0.003  -0.008
  0.147  -0.019  -0.003   0.007   0.020
  0.400  -0.053  -0.008   0.020   0.054


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      15.05397    -2.31365    -0.32568    -2.71450    -0.99835     6.51492
  Hartree    10.57732     8.79984     9.00330    -0.27310    -0.10045     0.65546
  E(xc)      -5.93473    -6.11548    -6.09479    -0.02836    -0.01043     0.06808
  Local     -27.68492   -16.43390   -17.72180     1.74893     0.64323    -4.19751
  n-local    -6.64841    -5.69830    -5.80715     0.14911     0.05482    -0.35787
  augment     0.21708     0.29948     0.29008     0.01292     0.00476    -0.03102
  Kinetic    15.60248    21.45269    20.78302     0.91794     0.33759    -2.20316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.19254     0.00043     0.13673    -0.18706    -0.06883     0.44890
  in kB       1.91065     0.00069     0.21907    -0.29971    -0.11028     0.71922
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     1.921       0.001       0.294      -0.301      -0.106       0.691

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.200E+02 -.306E+01 0.735E+01   -.273E+02 0.418E+01 -.100E+02   0.539E+01 -.826E+00 0.198E+01   0.134E-04 -.338E-05 0.652E-05
   -.200E+02 0.306E+01 -.735E+01   0.273E+02 -.418E+01 0.100E+02   -.539E+01 0.826E+00 -.198E+01   -.134E-04 0.338E-05 -.652E-05
 -----------------------------------------------------------------------------------------------
   0.241E-09 0.356E-09 0.807E-09   0.000E+00 0.000E+00 0.000E+00   -.111E-09 0.282E-09 0.477E-09   0.516E-09 -.236E-09 -.112E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67486      5.04982      4.88042        -1.889790      0.289585     -0.695089
      5.32514      4.95018      5.11958         1.889790     -0.289585      0.695089
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444292 eV

  energy  without entropy=       -6.72444292  energy(sigma->0) =       -6.72444292
 d Force =-0.8373351E-06[ 0.371E-03,-0.373E-03]  d Energy =-0.2639389E-05 0.180E-05
 d Force =-0.5779507E-05[ 0.536E-02,-0.537E-02]  d Ewald  =-0.5790917E-05 0.114E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.030330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.97 K)
  nose potential ES     =        -0.081074
  nose kinetic   EPS    =         0.052309
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722877 eV

  maximum distance moved by ions :      0.91E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.432 BETA=-1.474
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1359: real time      1.1377


--------------------------------------- Ionic step       80  -------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2103440E-05  (-0.4453115E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448723 magnetization 

 Broyden mixing:
  rms(total) = 0.46992E-04    rms(broyden)= 0.46842E-04
  rms(prec ) = 0.64164E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465533
  -Hartree energ DENC   =       -28.37998796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42673791
  PAW double counting   =        26.93522338      -26.99478441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10997067
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444000 eV

  energy without entropy =       -6.72444000  energy(sigma->0) =       -6.72444000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0350: real time      0.0350
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3357: real time      0.3359

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1053974E-05  (-0.1020079E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.21267E-04    rms(broyden)= 0.21251E-04
  rms(prec ) = 0.33856E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6800
  1.6800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465533
  -Hartree energ DENC   =       -28.38027249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677910
  PAW double counting   =        26.93578884      -26.99535178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10972648
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444105 eV

  energy without entropy =       -6.72444105  energy(sigma->0) =       -6.72444105


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3330: real time      0.3331

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1324342E-05  (-0.7707790E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.75581E-05    rms(broyden)= 0.75561E-05
  rms(prec ) = 0.17880E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0125
  1.2233  2.8016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465533
  -Hartree energ DENC   =       -28.38044615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680369
  PAW double counting   =        26.93606586      -26.99562990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957763
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444238 eV

  energy without entropy =       -6.72444238  energy(sigma->0) =       -6.72444238


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0989: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3327: real time      0.3330

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1483395E-05  (-0.1788472E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.64129E-05    rms(broyden)= 0.64126E-05
  rms(prec ) = 0.92743E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0889
  1.0209  3.1091  2.1367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465533
  -Hartree energ DENC   =       -28.38056481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682008
  PAW double counting   =        26.93618344      -26.99574795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947638
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444386 eV

  energy without entropy =       -6.72444386  energy(sigma->0) =       -6.72444386


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1287: real time      0.1292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2662718E-06  (-0.2026361E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465533
  -Hartree energ DENC   =       -28.38049306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680921
  PAW double counting   =        26.93601274      -26.99557662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953815
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444413 eV

  energy without entropy =       -6.72444413  energy(sigma->0) =       -6.72444413


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3647     alpha+bet : -0.0552

 val. band max:      -10.5547690766   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1600594229   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3947096537
 Fermi energy:       -10.4752291020

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1601      0.00000
      3       0.5298      0.00000
      4       0.9774      0.00000
      5       0.9795      0.00000
      6       1.3541      0.00000
      7       1.3904      0.00000
      8       1.3951      0.00000
      9       1.9809      0.00000
     10       2.2936      0.00000
     11       2.2994      0.00000
     12       2.7308      0.00000
     13       2.7367      0.00000
     14       2.7588      0.00000
     15       2.8541      0.00000
     16       2.8886      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.004  -0.010
 -4.041  -6.881   0.003  -0.007  -0.021
  0.002   0.003  -0.336  -0.001  -0.003
 -0.004  -0.007  -0.001  -0.334   0.007
 -0.010  -0.021  -0.003   0.007  -0.314
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.062   0.137   0.404
 -0.392   0.052   0.008  -0.018  -0.053
 -0.062   0.008   0.001  -0.003  -0.008
  0.137  -0.018  -0.003   0.006   0.019
  0.404  -0.053  -0.008   0.019   0.055


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1342: real time      0.1342
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.1000: real time      0.1000
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      15.37994    -2.30613    -0.65916    -2.76380    -0.93487     6.10167
  Hartree    10.61069     8.80062     8.96918    -0.27806    -0.09406     0.61388
  E(xc)      -5.93131    -6.11538    -6.09824    -0.02888    -0.00977     0.06376
  Local     -27.89611   -16.43877   -17.50577     1.78070     0.60233    -3.93125
  n-local    -6.66625    -5.69872    -5.78890     0.15182     0.05133    -0.33517
  augment     0.21551     0.29945     0.29163     0.01316     0.00445    -0.02906
  Kinetic    15.49270    21.45018    20.89538     0.93462     0.31612    -2.06338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.21490     0.00099     0.11387    -0.19044    -0.06447     0.42044
  in kB       1.94649     0.00159     0.18243    -0.30512    -0.10329     0.67362
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =      0.75 kB
  Total+kin.     1.958       0.002       0.281      -0.307      -0.098       0.640

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.202E+02 -.309E+01 0.682E+01   -.275E+02 0.421E+01 -.931E+01   0.544E+01 -.834E+00 0.184E+01   -.583E-06 0.174E-06 0.682E-06
   -.202E+02 0.309E+01 -.682E+01   0.275E+02 -.421E+01 0.931E+01   -.544E+01 0.834E+00 -.184E+01   0.583E-06 -.174E-06 -.682E-06
 -----------------------------------------------------------------------------------------------
   0.517E-10 0.668E-10 0.276E-09   0.000E+00 0.000E+00 0.000E+00   -.113E-10 0.295E-10 0.916E-10   0.140E-09 -.502E-10 -.753E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67189      5.05027      4.88902        -1.906942      0.292210     -0.645141
      5.32811      4.94973      5.11098         1.906942     -0.292210      0.645141
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444413 eV

  energy  without entropy=       -6.72444413  energy(sigma->0) =       -6.72444413
 d Force =-0.1701424E-05[ 0.480E-03,-0.483E-03]  d Energy = 0.1203927E-05-0.291E-05
 d Force =-0.6468040E-05[ 0.695E-02,-0.696E-02]  d Ewald  =-0.6470356E-05 0.232E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1389: real time      0.1389


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.039157
  kin. lattice  EKIN_LAT=         0.000000  (temperature  454.39 K)
  nose potential ES     =        -0.087673
  nose kinetic   EPS    =         0.050133
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722828 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.423 BETA=-1.467
    WAVPRE:  cpu time      0.0845: real time      0.0845
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      2.1414: real time      2.1437


--------------------------------------- Ionic step       81  -------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1026
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3468

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4756551E-05  (-0.5771344E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448701 magnetization 

 Broyden mixing:
  rms(total) = 0.62058E-04    rms(broyden)= 0.61878E-04
  rms(prec ) = 0.80227E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466245
  -Hartree energ DENC   =       -28.38090599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42687231
  PAW double counting   =        26.93636685      -26.99593343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10918772
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443910 eV

  energy without entropy =       -6.72443910  energy(sigma->0) =       -6.72443910


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5982378E-06  (-0.7501302E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448701 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466245
  -Hartree energ DENC   =       -28.38051860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681472
  PAW double counting   =        26.93557156      -26.99513572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952053
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443970 eV

  energy without entropy =       -6.72443970  energy(sigma->0) =       -6.72443970


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3723     alpha+bet : -0.0552

 val. band max:      -10.5547602651   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1666574799   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3881027852
 Fermi energy:       -10.4752966708

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1667      0.00000
      3       0.5290      0.00000
      4       0.9756      0.00000
      5       0.9793      0.00000
      6       1.3482      0.00000
      7       1.3787      0.00000
      8       1.3875      0.00000
      9       1.9580      0.00000
     10       2.2875      0.00000
     11       2.2953      0.00000
     12       2.7212      0.00000
     13       2.7337      0.00000
     14       2.7627      0.00000
     15       2.8446      0.00000
     16       2.8757      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.003  -0.010
 -4.041  -6.881   0.003  -0.006  -0.021
  0.002   0.003  -0.336  -0.001  -0.003
 -0.003  -0.006  -0.001  -0.334   0.007
 -0.010  -0.021  -0.003   0.007  -0.314
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.062   0.124   0.408
 -0.392   0.052   0.008  -0.016  -0.054
 -0.062   0.008   0.001  -0.003  -0.009
  0.124  -0.016  -0.003   0.005   0.017
  0.408  -0.054  -0.009   0.017   0.056


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      15.72343    -2.29822    -1.01055    -2.81572    -0.85981     5.61275
  Hartree    10.64583     8.80142     8.93322    -0.28328    -0.08651     0.56470
  E(xc)      -5.92775    -6.11531    -6.10190    -0.02942    -0.00899     0.05866
  Local     -28.11860   -16.44390   -17.27813     1.81414     0.55397    -3.61626
  n-local    -6.68504    -5.69916    -5.76967     0.15468     0.04721    -0.30832
  augment     0.21385     0.29943     0.29327     0.01342     0.00408    -0.02673
  Kinetic    15.37701    21.44749    21.01369     0.95217     0.29074    -1.89808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.23848     0.00150     0.08967    -0.19401    -0.05930     0.38672
  in kB       1.98426     0.00240     0.14367    -0.31084    -0.09501     0.61959
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =      0.76 kB
  Total+kin.     1.997       0.003       0.272      -0.313      -0.089       0.579

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.203E+02 -.312E+01 0.621E+01   -.278E+02 0.425E+01 -.848E+01   0.549E+01 -.842E+00 0.168E+01   0.127E-04 -.120E-05 0.447E-05
   -.203E+02 0.312E+01 -.621E+01   0.278E+02 -.425E+01 0.848E+01   -.549E+01 0.842E+00 -.168E+01   -.127E-04 0.120E-05 -.447E-05
 -----------------------------------------------------------------------------------------------
   0.921E-09 0.122E-08 0.294E-08   0.000E+00 0.000E+00 0.000E+00   0.292E-10 0.477E-09 0.102E-08   -.105E-09 -.364E-09 -.467E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66879      5.05074      4.89887        -1.924941      0.294970     -0.587869
      5.33121      4.94926      5.10113         1.924941     -0.294970      0.587869
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443970 eV

  energy  without entropy=       -6.72443970  energy(sigma->0) =       -6.72443970
 d Force =-0.2005769E-05[ 0.619E-03,-0.623E-03]  d Energy =-0.4424585E-05 0.242E-05
 d Force =-0.7113030E-05[ 0.895E-02,-0.896E-02]  d Ewald  =-0.7116305E-05 0.327E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.050109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  581.49 K)
  nose potential ES     =        -0.094052
  nose kinetic   EPS    =         0.045590
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722793 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.403 BETA=-1.448
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1365: real time      1.1381


--------------------------------------- Ionic step       82  -------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3477: real time      0.3478

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4708154E-05  (-0.8598417E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448726 magnetization 

 Broyden mixing:
  rms(total) = 0.57130E-04    rms(broyden)= 0.56494E-04
  rms(prec ) = 0.81474E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467006
  -Hartree energ DENC   =       -28.38040503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680173
  PAW double counting   =        26.93424218      -26.99380562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10962415
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443440 eV

  energy without entropy =       -6.72443440  energy(sigma->0) =       -6.72443440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3252: real time      0.3253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1095243E-05  (-0.5575771E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.34561E-04    rms(broyden)= 0.34507E-04
  rms(prec ) = 0.57583E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2474
  1.2474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467006
  -Hartree energ DENC   =       -28.38062815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683346
  PAW double counting   =        26.93474061      -26.99430542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943248
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443549 eV

  energy without entropy =       -6.72443549  energy(sigma->0) =       -6.72443549


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0987: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3307: real time      0.3308

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1024565E-05  (-0.4252563E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.20305E-04    rms(broyden)= 0.20300E-04
  rms(prec ) = 0.43008E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8604
  1.0169  2.7040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467006
  -Hartree energ DENC   =       -28.38056494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682292
  PAW double counting   =        26.93463507      -26.99419957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948649
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443652 eV

  energy without entropy =       -6.72443652  energy(sigma->0) =       -6.72443652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0487: real time      0.0488
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3317: real time      0.3319

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2080631E-05  (-0.2291269E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.87726E-05    rms(broyden)= 0.87709E-05
  rms(prec ) = 0.23818E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6920
  2.7151  1.1804  1.1804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467006
  -Hartree energ DENC   =       -28.38045536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680469
  PAW double counting   =        26.93453027      -26.99409420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958049
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443860 eV

  energy without entropy =       -6.72443860  energy(sigma->0) =       -6.72443860


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3306: real time      0.3307

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1387795E-05  (-0.2693078E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.30507E-05    rms(broyden)= 0.30505E-05
  rms(prec ) = 0.86936E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4981
  5.3658  2.6460  0.9903  0.9903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467006
  -Hartree energ DENC   =       -28.38051369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681218
  PAW double counting   =        26.93472266      -26.99428713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953048
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443998 eV

  energy without entropy =       -6.72443998  energy(sigma->0) =       -6.72443998


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1289: real time      0.1290

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3090197E-06  (-0.1056002E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467006
  -Hartree energ DENC   =       -28.38051629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681232
  PAW double counting   =        26.93472168      -26.99428616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952833
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444029 eV

  energy without entropy =       -6.72444029  energy(sigma->0) =       -6.72444029


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3657     alpha+bet : -0.0552

 val. band max:      -10.5547641658   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1606420676   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3941220983
 Fermi energy:       -10.4752172925

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1606      0.00000
      3       0.5304      0.00000
      4       0.9780      0.00000
      5       0.9793      0.00000
      6       1.3487      0.00000
      7       1.3887      0.00000
      8       1.3978      0.00000
      9       1.9716      0.00000
     10       2.2952      0.00000
     11       2.3017      0.00000
     12       2.7317      0.00000
     13       2.7352      0.00000
     14       2.7603      0.00000
     15       2.8482      0.00000
     16       2.8898      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.003  -0.011
 -4.041  -6.881   0.003  -0.006  -0.021
  0.002   0.003  -0.335  -0.001  -0.003
 -0.003  -0.006  -0.001  -0.334   0.006
 -0.011  -0.021  -0.003   0.006  -0.314
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.063   0.111   0.412
 -0.392   0.052   0.008  -0.015  -0.054
 -0.063   0.008   0.001  -0.002  -0.009
  0.111  -0.015  -0.002   0.004   0.015
  0.412  -0.054  -0.009   0.015   0.057


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0843: real time      0.0844
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.1000: real time      0.1000
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      16.07580    -2.29012    -1.37101    -2.86893    -0.77158     5.03777
  Hartree    10.68191     8.80226     8.89632    -0.28864    -0.07763     0.50684
  E(xc)      -5.92407    -6.11522    -6.10566    -0.02998    -0.00806     0.05264
  Local     -28.34690   -16.44916   -17.04460     1.84843     0.49712    -3.24579
  n-local    -6.70433    -5.69960    -5.74994     0.15760     0.04236    -0.27674
  augment     0.21217     0.29939     0.29496     0.01367     0.00368    -0.02399
  Kinetic    15.25829    21.44478    21.13517     0.97017     0.26090    -1.70360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.26261     0.00207     0.06499    -0.19767    -0.05321     0.34712
  in kB       2.02292     0.00332     0.10413    -0.31670    -0.08525     0.55614
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      0.77 kB
  Total+kin.     2.036       0.004       0.271      -0.319      -0.078       0.509

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.205E+02 -.315E+01 0.553E+01   -.280E+02 0.429E+01 -.754E+01   0.555E+01 -.849E+00 0.149E+01   0.840E-05 -.112E-05 0.763E-06
   -.205E+02 0.315E+01 -.553E+01   0.280E+02 -.429E+01 0.754E+01   -.555E+01 0.849E+00 -.149E+01   -.840E-05 0.112E-05 -.764E-06
 -----------------------------------------------------------------------------------------------
   -.227E-09 -.762E-10 0.853E-09   0.000E+00 0.000E+00 0.000E+00   -.680E-10 -.190E-10 0.219E-09   0.823E-09 -.870E-10 -.545E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66565      5.05121      4.91008        -1.943160      0.297725     -0.522596
      5.33435      4.94879      5.08992         1.943160     -0.297725      0.522596
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444029 eV

  energy  without entropy=       -6.72444029  energy(sigma->0) =       -6.72444029
 d Force =-0.9719807E-06[ 0.790E-03,-0.792E-03]  d Energy = 0.5908618E-06-0.156E-05
 d Force =-0.7613502E-05[ 0.114E-01,-0.114E-01]  d Ewald  =-0.7617953E-05 0.445E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1387: real time      0.1387


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.063121
  kin. lattice  EKIN_LAT=         0.000000  (temperature  732.48 K)
  nose potential ES     =        -0.100028
  nose kinetic   EPS    =         0.038542
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722806 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.370 BETA=-1.415
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.4641: real time      2.4661


--------------------------------------- Ionic step       83  -------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0314: real time      0.0314
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1060: real time      0.1060
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3511: real time      0.3514

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7517802E-05  (-0.1181852E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448704 magnetization 

 Broyden mixing:
  rms(total) = 0.43732E-04    rms(broyden)= 0.42554E-04
  rms(prec ) = 0.84459E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467791
  -Hartree energ DENC   =       -28.38039722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680080
  PAW double counting   =        26.93314765      -26.99271141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963663
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443247 eV

  energy without entropy =       -6.72443247  energy(sigma->0) =       -6.72443247


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1060: real time      0.1060
    MIXING:  cpu time      0.0984: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3304: real time      0.3306

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1761653E-05  (-0.5893019E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.29765E-04    rms(broyden)= 0.29685E-04
  rms(prec ) = 0.69117E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8489
  0.8489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467791
  -Hartree energ DENC   =       -28.38024143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677666
  PAW double counting   =        26.93280174      -26.99236462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10977091
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443423 eV

  energy without entropy =       -6.72443423  energy(sigma->0) =       -6.72443423


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3316: real time      0.3317

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1236441E-05  (-0.4240057E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.20272E-04    rms(broyden)= 0.20267E-04
  rms(prec ) = 0.57494E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8595
  0.9696  2.7495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467791
  -Hartree energ DENC   =       -28.38035846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679300
  PAW double counting   =        26.93303204      -26.99259566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10967072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443546 eV

  energy without entropy =       -6.72443546  energy(sigma->0) =       -6.72443546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3313: real time      0.3314

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4106948E-05  (-0.7871368E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.17533E-04    rms(broyden)= 0.17533E-04
  rms(prec ) = 0.31462E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6969
  2.7646  1.1631  1.1631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467791
  -Hartree energ DENC   =       -28.38069147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683898
  PAW double counting   =        26.93353909      -26.99310474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938577
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443957 eV

  energy without entropy =       -6.72443957  energy(sigma->0) =       -6.72443957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.1000: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      0.3336: real time      0.3337

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1400187E-05  (-0.3195606E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.48668E-05    rms(broyden)= 0.48667E-05
  rms(prec ) = 0.10091E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7344
  6.4089  0.9629  0.9629  2.6029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467791
  -Hartree energ DENC   =       -28.38046483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680446
  PAW double counting   =        26.93295523      -26.99251896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958122
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444097 eV

  energy without entropy =       -6.72444097  energy(sigma->0) =       -6.72444097


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1305: real time      0.1306

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2636447E-06  (-0.9548735E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467791
  -Hartree energ DENC   =       -28.38044338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680112
  PAW double counting   =        26.93293475      -26.99249840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959966
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444123 eV

  energy without entropy =       -6.72444123  energy(sigma->0) =       -6.72444123


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3667     alpha+bet : -0.0552

 val. band max:      -10.5547998320   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1618985046   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3929013274
 Fermi energy:       -10.4753333847

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1619      0.00000
      3       0.5284      0.00000
      4       0.9779      0.00000
      5       0.9805      0.00000
      6       1.3695      0.00000
      7       1.3732      0.00000
      8       1.3894      0.00000
      9       1.9808      0.00000
     10       2.2833      0.00000
     11       2.2966      0.00000
     12       2.7263      0.00000
     13       2.7359      0.00000
     14       2.7629      0.00000
     15       2.8587      0.00000
     16       2.8761      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.002  -0.011
 -4.041  -6.881   0.003  -0.005  -0.021
  0.002   0.003  -0.335  -0.001  -0.004
 -0.002  -0.005  -0.001  -0.335   0.005
 -0.011  -0.021  -0.004   0.005  -0.313
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.064   0.095   0.415
 -0.392   0.052   0.008  -0.013  -0.055
 -0.064   0.008   0.001  -0.002  -0.009
  0.095  -0.013  -0.002   0.003   0.013
  0.415  -0.055  -0.009   0.013   0.058


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0994: real time      0.0994
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      16.42356    -2.28214    -1.72675    -2.92138    -0.66902     4.36903
  Hartree    10.71751     8.80308     8.85993    -0.29392    -0.06731     0.43956
  E(xc)      -5.92044    -6.11512    -6.10934    -0.03053    -0.00699     0.04565
  Local     -28.57221   -16.45433   -16.81415     1.88223     0.43104    -2.81494
  n-local    -6.72337    -5.70005    -5.73047     0.16049     0.03673    -0.24001
  augment     0.21052     0.29935     0.29669     0.01391     0.00319    -0.02081
  Kinetic    15.14118    21.44213    21.25503     0.98791     0.22623    -1.47747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.28649     0.00266     0.04068    -0.20128    -0.04613     0.30102
  in kB       2.06119     0.00426     0.06518    -0.32248    -0.07391     0.48228
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =      0.79 kB
  Total+kin.     2.074       0.005       0.278      -0.324      -0.066       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
 -----------------------------------------------------------------------------------------------
   0.207E+02 -.317E+01 0.475E+01   -.283E+02 0.433E+01 -.648E+01   0.560E+01 -.857E+00 0.128E+01   -.179E-04 0.256E-05 -.342E-05
   -.207E+02 0.317E+01 -.475E+01   0.283E+02 -.433E+01 0.648E+01   -.560E+01 0.857E+00 -.128E+01   0.179E-04 -.256E-05 0.342E-05
 -----------------------------------------------------------------------------------------------
   0.860E-08 -.143E-08 -.106E-08   0.000E+00 0.000E+00 0.000E+00   0.609E-09 -.247E-09 -.725E-09   -.728E-08 0.102E-08 0.769E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66257      5.05167      4.92273        -1.961034      0.300370     -0.449023
      5.33743      4.94833      5.07727         1.961034     -0.300370      0.449023
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444123 eV

  energy  without entropy=       -6.72444123  energy(sigma->0) =       -6.72444123
 d Force = 0.6976604E-06[ 0.987E-03,-0.986E-03]  d Energy = 0.9420528E-06-0.244E-06
 d Force =-0.7828530E-05[ 0.142E-01,-0.142E-01]  d Ewald  =-0.7844086E-05 0.156E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1377: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.077620
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.74 K)
  nose potential ES     =        -0.105388
  nose kinetic   EPS    =         0.029322
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722887 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.321 BETA=-1.365
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.4760: real time      2.4782


--------------------------------------- Ionic step       84  -------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0305: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3489: real time      0.3490

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1477452E-05  (-0.1023476E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448728 magnetization 

 Broyden mixing:
  rms(total) = 0.46002E-04    rms(broyden)= 0.43493E-04
  rms(prec ) = 0.55828E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468551
  -Hartree energ DENC   =       -28.38070348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684070
  PAW double counting   =        26.93212809      -26.99169463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938211
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443949 eV

  energy without entropy =       -6.72443949  energy(sigma->0) =       -6.72443949


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6031969E-06  (-0.9399921E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448728 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468551
  -Hartree energ DENC   =       -28.38084616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686135
  PAW double counting   =        26.93228845      -26.99185530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10926038
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444010 eV

  energy without entropy =       -6.72444010  energy(sigma->0) =       -6.72444010


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3702     alpha+bet : -0.0552

 val. band max:      -10.5546301920   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1649064285   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3897237634
 Fermi energy:       -10.4751735156

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5546      2.00000
      2      -0.1649      0.00000
      3       0.5303      0.00000
      4       0.9759      0.00000
      5       0.9789      0.00000
      6       1.3553      0.00000
      7       1.3777      0.00000
      8       1.3889      0.00000
      9       1.9604      0.00000
     10       2.2880      0.00000
     11       2.3002      0.00000
     12       2.7193      0.00000
     13       2.7347      0.00000
     14       2.7663      0.00000
     15       2.8508      0.00000
     16       2.8747      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.002  -0.011
 -4.041  -6.881   0.003  -0.004  -0.022
  0.002   0.003  -0.335  -0.001  -0.004
 -0.002  -0.004  -0.001  -0.335   0.004
 -0.011  -0.022  -0.004   0.004  -0.313
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.064   0.078   0.419
 -0.392   0.052   0.008  -0.010  -0.055
 -0.064   0.008   0.001  -0.002  -0.009
  0.078  -0.010  -0.002   0.002   0.011
  0.419  -0.055  -0.009   0.011   0.059


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1345
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0962: real time      0.0962
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      16.74834    -2.27472    -2.05893    -2.97026    -0.55184     3.60453
  Hartree    10.75069     8.80381     8.82590    -0.29883    -0.05552     0.36266
  E(xc)      -5.91713    -6.11512    -6.11287    -0.03104    -0.00577     0.03767
  Local     -28.78252   -16.45912   -16.59893     1.91371     0.35554    -2.32238
  n-local    -6.74111    -5.70044    -5.71226     0.16317     0.03029    -0.19802
  augment     0.20899     0.29931     0.29830     0.01414     0.00263    -0.01716
  Kinetic    15.03172    21.43951    21.36678     1.00443     0.18661    -1.21898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.30872     0.00297     0.01774    -0.20467    -0.03806     0.24832
  in kB       2.09680     0.00476     0.02842    -0.32792    -0.06098     0.39785
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =      0.80 kB
  Total+kin.     2.108       0.005       0.291      -0.330      -0.053       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
 -----------------------------------------------------------------------------------------------
   0.209E+02 -.320E+01 0.388E+01   -.285E+02 0.437E+01 -.530E+01   0.564E+01 -.864E+00 0.105E+01   0.874E-04 -.128E-04 0.155E-04
   -.209E+02 0.320E+01 -.388E+01   0.285E+02 -.437E+01 0.530E+01   -.564E+01 0.864E+00 -.105E+01   -.874E-04 0.128E-04 -.155E-04
 -----------------------------------------------------------------------------------------------
   -.679E-07 0.155E-07 0.785E-08   0.000E+00 0.000E+00 0.000E+00   -.938E-08 0.290E-08 0.543E-08   0.546E-07 -.181E-07 -.495E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65972      5.05209      4.93678        -1.977689      0.302815     -0.367391
      5.34028      4.94791      5.06322         1.977689     -0.302815      0.367391
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444010 eV

  energy  without entropy=       -6.72444010  energy(sigma->0) =       -6.72444010
 d Force = 0.1251590E-05[ 0.120E-02,-0.119E-02]  d Energy =-0.1137900E-05 0.239E-05
 d Force =-0.7592864E-05[ 0.173E-01,-0.173E-01]  d Ewald  =-0.7599564E-05 0.670E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1366: real time      0.1366


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.092330
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1071.44 K)
  nose potential ES     =        -0.109892
  nose kinetic   EPS    =         0.018957
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723045 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.258 BETA=-1.299
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1336: real time      1.1351


--------------------------------------- Ionic step       85  -------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3460: real time      0.3461

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8434872E-05  (-0.9355542E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448708 magnetization 

 Broyden mixing:
  rms(total) = 0.11410E-03    rms(broyden)= 0.11221E-03
  rms(prec ) = 0.14408E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469227
  -Hartree energ DENC   =       -28.38114278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42691030
  PAW double counting   =        26.93082920      -26.99039709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10900939
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443106 eV

  energy without entropy =       -6.72443106  energy(sigma->0) =       -6.72443106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1056: real time      0.1056
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3320: real time      0.3322

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1671202E-05  (-0.2250766E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.67492E-04    rms(broyden)= 0.67351E-04
  rms(prec ) = 0.96290E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2437
  2.2437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469227
  -Hartree energ DENC   =       -28.38079092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685711
  PAW double counting   =        26.93009351      -26.98965920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10931193
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443273 eV

  energy without entropy =       -6.72443273  energy(sigma->0) =       -6.72443273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3306: real time      0.3308

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2984998E-05  (-0.2998391E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.14922E-04    rms(broyden)= 0.14884E-04
  rms(prec ) = 0.46779E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9374
  1.2394  2.6355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469227
  -Hartree energ DENC   =       -28.38050445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681265
  PAW double counting   =        26.92969270      -26.98925676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955855
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443572 eV

  energy without entropy =       -6.72443572  energy(sigma->0) =       -6.72443572


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3340: real time      0.3340

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1815050E-05  (-0.1349530E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.10776E-04    rms(broyden)= 0.10773E-04
  rms(prec ) = 0.32788E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4579
  1.0749  3.7653  2.5336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469227
  -Hartree energ DENC   =       -28.38047104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680644
  PAW double counting   =        26.92978462      -26.98934883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958740
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443753 eV

  energy without entropy =       -6.72443753  energy(sigma->0) =       -6.72443753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1047
    MIXING:  cpu time      0.0999: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time      0.3344: real time      0.3347

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2644614E-05  (-0.8591524E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.71808E-05    rms(broyden)= 0.71805E-05
  rms(prec ) = 0.11669E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9573
  6.1761  1.0108  2.6694  1.9727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469227
  -Hartree energ DENC   =       -28.38056656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681898
  PAW double counting   =        26.93017398      -26.98973937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950590
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444017 eV

  energy without entropy =       -6.72444017  energy(sigma->0) =       -6.72444017


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0320: real time      0.0320
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1312: real time      0.1312

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2713674E-06  (-0.4675584E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469227
  -Hartree energ DENC   =       -28.38049915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680888
  PAW double counting   =        26.92987356      -26.98943810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956432
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444045 eV

  energy without entropy =       -6.72444045  energy(sigma->0) =       -6.72444045


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3656     alpha+bet : -0.0552

 val. band max:      -10.5547821619   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1606062194   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3941759426
 Fermi energy:       -10.4752299667

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1606      0.00000
      3       0.5307      0.00000
      4       0.9777      0.00000
      5       0.9790      0.00000
      6       1.3469      0.00000
      7       1.3895      0.00000
      8       1.3988      0.00000
      9       1.9705      0.00000
     10       2.2958      0.00000
     11       2.3038      0.00000
     12       2.7332      0.00000
     13       2.7336      0.00000
     14       2.7610      0.00000
     15       2.8472      0.00000
     16       2.8907      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.002  -0.011
 -4.041  -6.881   0.003  -0.003  -0.022
  0.002   0.003  -0.335  -0.001  -0.004
 -0.002  -0.003  -0.001  -0.336   0.003
 -0.011  -0.022  -0.004   0.003  -0.312
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.065   0.059   0.422
 -0.392   0.052   0.009  -0.008  -0.056
 -0.065   0.009   0.001  -0.001  -0.009
  0.059  -0.008  -0.001   0.001   0.008
  0.422  -0.056  -0.009   0.008   0.060


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1348: real time      0.1348
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0145: real time      0.0145
    STRESS:  cpu time      0.0877: real time      0.0877
    FORHAR:  cpu time      0.0125: real time      0.0125
    MIXING:  cpu time      0.0995: real time      0.0996
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      17.02821    -2.26837    -2.34515    -3.01225    -0.42109     2.75112
  Hartree    10.77939     8.80449     8.79663    -0.30306    -0.04237     0.27678
  E(xc)      -5.91416    -6.11499    -6.11579    -0.03148    -0.00440     0.02875
  Local     -28.96391   -16.46326   -16.41352     1.94077     0.27130    -1.77253
  n-local    -6.75646    -5.70081    -5.69661     0.16548     0.02311    -0.15114
  augment     0.20767     0.29929     0.29963     0.01434     0.00199    -0.01310
  Kinetic    14.93748    21.43746    21.46333     1.01865     0.14239    -0.93033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.32798     0.00355    -0.00173    -0.20754    -0.02906     0.18956
  in kB       2.12766     0.00569    -0.00277    -0.33251    -0.04656     0.30370
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =      0.82 kB
  Total+kin.     2.136       0.006       0.309      -0.334      -0.039       0.254

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.211E+02 -.322E+01 0.294E+01   -.287E+02 0.440E+01 -.402E+01   0.569E+01 -.870E+00 0.795E+00   0.102E-05 0.233E-07 -.347E-06
   -.211E+02 0.322E+01 -.294E+01   0.287E+02 -.440E+01 0.402E+01   -.569E+01 0.870E+00 -.795E+00   -.102E-05 -.235E-07 0.346E-06
 -----------------------------------------------------------------------------------------------
   -.735E-09 0.286E-09 0.685E-10   0.000E+00 0.000E+00 0.000E+00   -.957E-10 0.587E-10 0.690E-10   -.939E-09 -.255E-09 -.397E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65729      5.05245      4.95209        -1.991777      0.304957     -0.278520
      5.34271      4.94755      5.04791         1.991777     -0.304957      0.278520
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444045 eV

  energy  without entropy=       -6.72444045  energy(sigma->0) =       -6.72444045
 d Force =-0.1041041E-05[ 0.139E-02,-0.140E-02]  d Energy = 0.3491623E-06-0.139E-05
 d Force =-0.6761518E-05[ 0.202E-01,-0.202E-01]  d Ewald  =-0.6758777E-05-0.274E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1381: real time      0.1381


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.105264
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1221.53 K)
  nose potential ES     =        -0.113300
  nose kinetic   EPS    =         0.009223
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723254 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.181 BETA=-1.218
    WAVPRE:  cpu time      0.0837: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      2.4808: real time      2.4832


--------------------------------------- Ionic step       86  -------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0688
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1016: real time      0.1017
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3486: real time      0.3489

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1151076E-04  (-0.1361950E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.60403E-04    rms(broyden)= 0.56682E-04
  rms(prec ) = 0.97347E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469755
  -Hartree energ DENC   =       -28.37962317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42668891
  PAW double counting   =        26.92621810      -26.98577684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.11031965
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442866 eV

  energy without entropy =       -6.72442866  energy(sigma->0) =       -6.72442866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1047
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3343: real time      0.3345

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2076524E-05  (-0.3327776E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.50617E-04    rms(broyden)= 0.50425E-04
  rms(prec ) = 0.87480E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5517
  1.5517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469755
  -Hartree energ DENC   =       -28.37983759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42671863
  PAW double counting   =        26.92682753      -26.98638822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.11013507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443074 eV

  energy without entropy =       -6.72443074  energy(sigma->0) =       -6.72443074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0323: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3342: real time      0.3343

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2901212E-05  (-0.3863004E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.12515E-04    rms(broyden)= 0.12482E-04
  rms(prec ) = 0.46994E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7092
  0.8522  2.5661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469755
  -Hartree energ DENC   =       -28.38046448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680824
  PAW double counting   =        26.92820911      -26.98777420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959628
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443364 eV

  energy without entropy =       -6.72443364  energy(sigma->0) =       -6.72443364


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0321: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3344: real time      0.3345

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2302155E-05  (-0.3452154E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.27032E-04    rms(broyden)= 0.27031E-04
  rms(prec ) = 0.43750E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5049
  3.9820  0.9870  2.5457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469755
  -Hartree energ DENC   =       -28.38082675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685938
  PAW double counting   =        26.92886836      -26.98843573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10928518
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443594 eV

  energy without entropy =       -6.72443594  energy(sigma->0) =       -6.72443594


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0323: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3345: real time      0.3347

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2086197E-05  (-0.8961752E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.14214E-04    rms(broyden)= 0.14213E-04
  rms(prec ) = 0.18774E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2742
  4.9246  2.4327  0.8699  0.8699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469755
  -Hartree energ DENC   =       -28.38036508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678896
  PAW double counting   =        26.92737108      -26.98693384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10968313
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443803 eV

  energy without entropy =       -6.72443803  energy(sigma->0) =       -6.72443803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0321: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1306: real time      0.1307

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8388095E-07  (-0.7178258E-10)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469755
  -Hartree energ DENC   =       -28.38044637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680085
  PAW double counting   =        26.92765390      -26.98721755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961292
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443811 eV

  energy without entropy =       -6.72443811  energy(sigma->0) =       -6.72443811


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3686     alpha+bet : -0.0552

 val. band max:      -10.5548064581   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1636993263   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3911071317
 Fermi energy:       -10.4753524206

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1637      0.00000
      3       0.5289      0.00000
      4       0.9773      0.00000
      5       0.9784      0.00000
      6       1.3664      0.00000
      7       1.3710      0.00000
      8       1.3881      0.00000
      9       1.9808      0.00000
     10       2.2786      0.00000
     11       2.2944      0.00000
     12       2.7282      0.00000
     13       2.7347      0.00000
     14       2.7596      0.00000
     15       2.8543      0.00000
     16       2.8740      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002  -0.001  -0.011
 -4.041  -6.881   0.003  -0.002  -0.022
  0.002   0.003  -0.335  -0.000  -0.004
 -0.001  -0.002  -0.000  -0.336   0.002
 -0.011  -0.022  -0.004   0.002  -0.312
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.065   0.039   0.424
 -0.392   0.052   0.009  -0.005  -0.056
 -0.065   0.009   0.001  -0.001  -0.009
  0.039  -0.005  -0.001   0.001   0.006
  0.424  -0.056  -0.009   0.006   0.061


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1346
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0882: real time      0.0882
    FORHAR:  cpu time      0.0126: real time      0.0126
    MIXING:  cpu time      0.1002: real time      0.1002
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      17.24111    -2.26360    -2.56281    -3.04399    -0.27956     1.82689
  Hartree    10.80119     8.80499     8.77436    -0.30625    -0.02813     0.18380
  E(xc)      -5.91193    -6.11493    -6.11804    -0.03181    -0.00292     0.01909
  Local     -29.10185   -16.46636   -16.27251     1.96123     0.18012    -1.17706
  n-local    -6.76812    -5.70108    -5.68469     0.16723     0.01534    -0.10036
  augment     0.20666     0.29927     0.30062     0.01449     0.00133    -0.00870
  Kinetic    14.86580    21.43589    21.53668     1.02938     0.09453    -0.61780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.34261     0.00391    -0.01664    -0.20972    -0.01929     0.12585
  in kB       2.15109     0.00627    -0.02667    -0.33601    -0.03090     0.20164
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.83 kB
  Total+kin.     2.156       0.006       0.325      -0.337      -0.025       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
 -----------------------------------------------------------------------------------------------
   0.212E+02 -.324E+01 0.194E+01   -.289E+02 0.442E+01 -.265E+01   0.572E+01 -.874E+00 0.525E+00   -.230E-04 0.319E-05 -.208E-05
   -.212E+02 0.324E+01 -.194E+01   0.289E+02 -.442E+01 0.265E+01   -.572E+01 0.874E+00 -.525E+00   0.230E-04 -.319E-05 0.208E-05
 -----------------------------------------------------------------------------------------------
   0.185E-07 -.267E-08 0.176E-08   0.000E+00 0.000E+00 0.000E+00   0.410E-08 -.349E-09 0.334E-09   -.144E-07 0.230E-08 -.119E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65544      5.05272      4.96836        -2.002458      0.306556     -0.183901
      5.34456      4.94728      5.03164         2.002458     -0.306556      0.183901
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443811 eV

  energy  without entropy=       -6.72443811  energy(sigma->0) =       -6.72443811
 d Force =-0.1532390E-05[ 0.156E-02,-0.156E-02]  d Energy =-0.2332163E-05 0.800E-06
 d Force =-0.5279005E-05[ 0.225E-01,-0.225E-01]  d Ewald  =-0.5285053E-05 0.605E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1404: real time      0.1404


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.114107
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1324.15 K)
  nose potential ES     =        -0.115400
  nose kinetic   EPS    =         0.002300
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723432 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.095 BETA=-1.129
    WAVPRE:  cpu time      0.0848: real time      0.0848
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      2.4942: real time      2.4962


--------------------------------------- Ionic step       87  -------------------------------------------




--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0691
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0324: real time      0.0324
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3523: real time      0.3524

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6481883E-06  (-0.1408475E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.75042E-04    rms(broyden)= 0.70218E-04
  rms(prec ) = 0.81617E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470080
  -Hartree energ DENC   =       -28.38105078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42688986
  PAW double counting   =        26.92784016      -26.98741024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10909361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443738 eV

  energy without entropy =       -6.72443738  energy(sigma->0) =       -6.72443738


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1273: real time      0.1273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6414650E-06  (-0.4337445E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470080
  -Hartree energ DENC   =       -28.38096453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42687729
  PAW double counting   =        26.92734696      -26.98691537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10916959
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443802 eV

  energy without entropy =       -6.72443802  energy(sigma->0) =       -6.72443802


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9623       2 -41.9623
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3707     alpha+bet : -0.0552

 val. band max:      -10.5545847944   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1649782376   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3896065568
 Fermi energy:       -10.4751537089

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5546      2.00000
      2      -0.1650      0.00000
      3       0.5314      0.00000
      4       0.9762      0.00000
      5       0.9774      0.00000
      6       1.3596      0.00000
      7       1.3706      0.00000
      8       1.3895      0.00000
      9       1.9657      0.00000
     10       2.2868      0.00000
     11       2.2891      0.00000
     12       2.7149      0.00000
     13       2.7340      0.00000
     14       2.7712      0.00000
     15       2.8521      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
 -2.344  -4.041   0.002  -0.000  -0.011
 -4.041  -6.881   0.003  -0.001  -0.022
  0.002   0.003  -0.335  -0.000  -0.004
 -0.000  -0.001  -0.000  -0.336   0.001
 -0.011  -0.022  -0.004   0.001  -0.312
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.065   0.018   0.425
 -0.392   0.052   0.009  -0.002  -0.056
 -0.065   0.009   0.001  -0.000  -0.009
  0.018  -0.002  -0.000   0.000   0.003
  0.425  -0.056  -0.009   0.003   0.061


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0145: real time      0.0145
    STRESS:  cpu time      0.0879: real time      0.0879
    FORHAR:  cpu time      0.0125: real time      0.0125
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      17.36961    -2.26081    -2.69410    -3.06286    -0.13168     0.86071
  Hartree    10.81426     8.80522     8.76088    -0.30815    -0.01325     0.08661
  E(xc)      -5.91068    -6.11499    -6.11950    -0.03200    -0.00138     0.00901
  Local     -29.18496   -16.46813   -16.18743     1.97337     0.08484    -0.55458
  n-local    -6.77510    -5.70121    -5.67747     0.16826     0.00723    -0.04729
  augment     0.20606     0.29925     0.30129     0.01458     0.00064    -0.00410
  Kinetic    14.82242    21.43476    21.58070     1.03575     0.04454    -0.29114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.35135     0.00383    -0.02589    -0.21105    -0.00907     0.05924
  in kB       2.16510     0.00614    -0.04148    -0.33814    -0.01452     0.09491
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =      0.84 kB
  Total+kin.     2.167       0.006       0.333      -0.338      -0.011       0.070

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.212E+02 -.325E+01 0.913E+00   -.290E+02 0.443E+01 -.125E+01   0.573E+01 -.877E+00 0.247E+00   0.123E-03 -.185E-04 0.553E-05
   -.212E+02 0.325E+01 -.913E+00   0.290E+02 -.443E+01 0.125E+01   -.573E+01 0.877E+00 -.247E+00   -.123E-03 0.185E-04 -.553E-05
 -----------------------------------------------------------------------------------------------
   -.780E-07 0.158E-07 -.303E-08   0.000E+00 0.000E+00 0.000E+00   0.123E-07 0.688E-08 -.808E-09   0.608E-07 -.147E-07 0.347E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65434      5.05288      4.98514        -2.009030      0.307460     -0.086228
      5.34566      4.94712      5.01486         2.009030     -0.307460      0.086228
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443802 eV

  energy  without entropy=       -6.72443802  energy(sigma->0) =       -6.72443802
 d Force = 0.2437605E-05[ 0.165E-02,-0.164E-02]  d Energy =-0.9060421E-07 0.253E-05
 d Force =-0.3243365E-05[ 0.237E-01,-0.237E-01]  d Ewald  =-0.3247284E-05 0.392E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1377: real time      0.1378


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.116978
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1357.46 K)
  nose potential ES     =        -0.116046
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723494 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.038
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.1530: real time      1.1545


--------------------------------------- Ionic step       88  -------------------------------------------




--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0321: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3513: real time      0.3514

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1603034E-05  (-0.1243742E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.93041E-04    rms(broyden)= 0.87893E-04
  rms(prec ) = 0.10903E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470171
  -Hartree energ DENC   =       -28.38056614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682102
  PAW double counting   =        26.92500268      -26.98456572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951576
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443578 eV

  energy without entropy =       -6.72443578  energy(sigma->0) =       -6.72443578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3291: real time      0.3292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1095453E-05  (-0.5565944E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.57058E-04    rms(broyden)= 0.56700E-04
  rms(prec ) = 0.76763E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7217
  2.7217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470171
  -Hartree energ DENC   =       -28.38056741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682037
  PAW double counting   =        26.92523111      -26.98479489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951419
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443687 eV

  energy without entropy =       -6.72443687  energy(sigma->0) =       -6.72443687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0278: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1042
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2653918E-05  (-0.3740617E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.99442E-05    rms(broyden)= 0.98304E-05
  rms(prec ) = 0.28415E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9259
  1.2124  2.6393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470171
  -Hartree energ DENC   =       -28.38053808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681436
  PAW double counting   =        26.92567428      -26.98523924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953900
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443953 eV

  energy without entropy =       -6.72443953  energy(sigma->0) =       -6.72443953


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0320: real time      0.0320
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1304: real time      0.1305

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9726004E-06  (-0.6943957E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470171
  -Hartree energ DENC   =       -28.38052669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681252
  PAW double counting   =        26.92568878      -26.98525359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954966
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444050 eV

  energy without entropy =       -6.72444050  energy(sigma->0) =       -6.72444050


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3706     alpha+bet : -0.0552

 val. band max:      -10.5547748296   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1649313904   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3898434393
 Fermi energy:       -10.4752941803

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1649      0.00000
      3       0.5322      0.00000
      4       0.9755      0.00000
      5       0.9765      0.00000
      6       1.3498      0.00000
      7       1.3808      0.00000
      8       1.3895      0.00000
      9       1.9570      0.00000
     10       2.2862      0.00000
     11       2.3033      0.00000
     12       2.7234      0.00000
     13       2.7339      0.00000
     14       2.7630      0.00000
     15       2.8464      0.00000
     16       2.8786      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.000  -0.011
 -4.041  -6.881   0.003   0.000  -0.022
  0.002   0.003  -0.335   0.000  -0.004
  0.000   0.000   0.000  -0.336  -0.000
 -0.011  -0.022  -0.004  -0.000  -0.312
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.065  -0.002   0.426
 -0.392   0.052   0.009   0.000  -0.056
 -0.065   0.009   0.001   0.000  -0.009
 -0.002   0.000   0.000   0.000  -0.000
  0.426  -0.056  -0.009  -0.000   0.061


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0145: real time      0.0145
    STRESS:  cpu time      0.0882: real time      0.0882
    FORHAR:  cpu time      0.0125: real time      0.0125
    MIXING:  cpu time      0.0989: real time      0.0989
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      17.40551    -2.26018    -2.73063    -3.06764     0.01705    -0.11145
  Hartree    10.81800     8.80533     8.75719    -0.30863     0.00171    -0.01121
  E(xc)      -5.91023    -6.11491    -6.11981    -0.03205     0.00018    -0.00117
  Local     -29.20833   -16.46857   -16.16379     1.97647    -0.01098     0.07180
  n-local    -6.77711    -5.70127    -5.67550     0.16853    -0.00094     0.00612
  augment     0.20590     0.29924     0.30148     0.01461    -0.00008     0.00053
  Kinetic    14.81042    21.43471    21.59317     1.03738    -0.00576     0.03767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.35390     0.00409    -0.02814    -0.21135     0.00118    -0.00770
  in kB       2.16918     0.00655    -0.04509    -0.33862     0.00189    -0.01233
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.83 kB
  Total+kin.     2.169       0.007       0.329      -0.339       0.003      -0.019

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.213E+02 -.325E+01 -.118E+00   -.290E+02 0.444E+01 0.161E+00   0.574E+01 -.878E+00 -.319E-01   0.867E-05 -.698E-06 -.163E-05
   -.213E+02 0.325E+01 0.118E+00   0.290E+02 -.444E+01 -.161E+00   -.574E+01 0.878E+00 0.319E-01   -.867E-05 0.697E-06 0.163E-05
 -----------------------------------------------------------------------------------------------
   -.336E-08 0.676E-09 0.174E-10   0.000E+00 0.000E+00 0.000E+00   -.474E-09 0.113E-09 0.133E-10   0.198E-08 -.454E-09 0.215E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65403      5.05292      5.00192        -2.010696      0.307599      0.011155
      5.34597      4.94708      4.99808         2.010696     -0.307599     -0.011155
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444050 eV

  energy  without entropy=       -6.72444050  energy(sigma->0) =       -6.72444050
 d Force = 0.2037180E-05[ 0.164E-02,-0.163E-02]  d Energy = 0.2477472E-05-0.440E-06
 d Force =-0.9144873E-06[ 0.236E-01,-0.236E-01]  d Ewald  =-0.9155805E-06 0.109E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.113207
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1313.71 K)
  nose potential ES     =        -0.115193
  nose kinetic   EPS    =         0.003016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723410 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.921 BETA=-0.952
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.8125: real time      1.8140


--------------------------------------- Ionic step       89  -------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0683
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0321: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3489: real time      0.3491

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5429456E-05  (-0.1095862E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.38111E-04    rms(broyden)= 0.30655E-04
  rms(prec ) = 0.58275E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470035
  -Hartree energ DENC   =       -28.38029760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678551
  PAW double counting   =        26.92680622      -26.98637046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10974455
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443410 eV

  energy without entropy =       -6.72443410  energy(sigma->0) =       -6.72443410


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3272: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1407678E-05  (-0.3841919E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.21489E-04    rms(broyden)= 0.20958E-04
  rms(prec ) = 0.44829E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4869
  2.4869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470035
  -Hartree energ DENC   =       -28.38038147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679609
  PAW double counting   =        26.92676790      -26.98633243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10967238
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443551 eV

  energy without entropy =       -6.72443551  energy(sigma->0) =       -6.72443551


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0323: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1079: real time      0.1079
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3379: real time      0.3380

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3110864E-05  (-0.4989719E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.77911E-05    rms(broyden)= 0.77249E-05
  rms(prec ) = 0.18436E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8493
  0.9856  2.7130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470035
  -Hartree energ DENC   =       -28.38055442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681770
  PAW double counting   =        26.92662809      -26.98619319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952357
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443862 eV

  energy without entropy =       -6.72443862  energy(sigma->0) =       -6.72443862


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0321: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1310: real time      0.1311

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6647838E-06  (-0.4949214E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470035
  -Hartree energ DENC   =       -28.38055063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681630
  PAW double counting   =        26.92656046      -26.98612541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952678
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443928 eV

  energy without entropy =       -6.72443928  energy(sigma->0) =       -6.72443928


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3652     alpha+bet : -0.0552

 val. band max:      -10.5547633917   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1608732571   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3938901346
 Fermi energy:       -10.4752117093

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1609      0.00000
      3       0.5288      0.00000
      4       0.9787      0.00000
      5       0.9795      0.00000
      6       1.3512      0.00000
      7       1.3845      0.00000
      8       1.4034      0.00000
      9       1.9764      0.00000
     10       2.2929      0.00000
     11       2.2952      0.00000
     12       2.7212      0.00000
     13       2.7359      0.00000
     14       2.7687      0.00000
     15       2.8569      0.00000
     16       2.8906      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.001  -0.011
 -4.041  -6.881   0.003   0.001  -0.022
  0.002   0.003  -0.335   0.000  -0.004
  0.001   0.001   0.000  -0.336  -0.001
 -0.011  -0.022  -0.004  -0.001  -0.312
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.065  -0.022   0.425
 -0.392   0.052   0.009   0.003  -0.056
 -0.065   0.009   0.001   0.000  -0.009
 -0.022   0.003   0.000   0.000  -0.003
  0.425  -0.056  -0.009  -0.003   0.061


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1396: real time      0.1398
    FORLOC:  cpu time      0.0123: real time      0.0123
    FORNL :  cpu time      0.0143: real time      0.0143
    STRESS:  cpu time      0.0880: real time      0.0880
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0987: real time      0.0987
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      17.35193    -2.26164    -2.67559    -3.05882     0.16103    -1.05305
  Hartree    10.81251     8.80517     8.76280    -0.30774     0.01620    -0.10595
  E(xc)      -5.91080    -6.11493    -6.11924    -0.03196     0.00168    -0.01100
  Local     -29.17362   -16.46763   -16.19943     1.97078    -0.10375     0.67848
  n-local    -6.77417    -5.70119    -5.67851     0.16804    -0.00884     0.05785
  augment     0.20615     0.29926     0.30118     0.01456    -0.00078     0.00502
  Kinetic    14.82843    21.43518    21.57464     1.03440    -0.05445     0.35612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.35018     0.00398    -0.02440    -0.21075     0.01110    -0.07253
  in kB       2.16323     0.00638    -0.03910    -0.33765     0.01778    -0.11621
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.83 kB
  Total+kin.     2.164       0.006       0.312      -0.338       0.016      -0.106

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.212E+02 -.325E+01 -.112E+01   -.290E+02 0.443E+01 0.153E+01   0.573E+01 -.876E+00 -.302E+00   0.704E-05 -.124E-05 0.299E-05
   -.212E+02 0.325E+01 0.112E+01   0.290E+02 -.443E+01 -.153E+01   -.573E+01 0.876E+00 0.302E+00   -.704E-05 0.124E-05 -.299E-05
 -----------------------------------------------------------------------------------------------
   -.651E-08 0.121E-08 0.588E-09   0.000E+00 0.000E+00 0.000E+00   -.797E-09 0.197E-09 0.165E-09   0.504E-08 -.100E-08 -.492E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65449      5.05283      5.01819        -2.008048      0.307188      0.105622
      5.34551      4.94717      4.98181         2.008048     -0.307188     -0.105622
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443928 eV

  energy  without entropy=       -6.72443928  energy(sigma->0) =       -6.72443928
 d Force =-0.1747634E-05[ 0.154E-02,-0.154E-02]  d Energy =-0.1218730E-05-0.529E-06
 d Force = 0.1361165E-05[ 0.222E-01,-0.222E-01]  d Ewald  = 0.1362709E-05-0.154E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1375


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.103661
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1202.92 K)
  nose potential ES     =        -0.112901
  nose kinetic   EPS    =         0.010458
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723222 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.845 BETA=-0.876
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.8204: real time      1.8221


--------------------------------------- Ionic step       90  -------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0686
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1040
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3492: real time      0.3495

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2616675E-05  (-0.9134308E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.57525E-04    rms(broyden)= 0.52871E-04
  rms(prec ) = 0.65658E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469707
  -Hartree energ DENC   =       -28.38056438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681760
  PAW double counting   =        26.92788462      -26.98744911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950823
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443600 eV

  energy without entropy =       -6.72443600  energy(sigma->0) =       -6.72443600


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5009253E-06  (-0.2271268E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469707
  -Hartree energ DENC   =       -28.38045960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680247
  PAW double counting   =        26.92780340      -26.98736742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959885
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443650 eV

  energy without entropy =       -6.72443650  energy(sigma->0) =       -6.72443650


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3744     alpha+bet : -0.0552

 val. band max:      -10.5547994245   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688066508   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3859927737
 Fermi energy:       -10.4753775476

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1688      0.00000
      3       0.5297      0.00000
      4       0.9754      0.00000
      5       0.9755      0.00000
      6       1.3554      0.00000
      7       1.3668      0.00000
      8       1.3831      0.00000
      9       1.9757      0.00000
     10       2.2662      0.00000
     11       2.2876      0.00000
     12       2.7269      0.00000
     13       2.7318      0.00000
     14       2.7566      0.00000
     15       2.8406      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
 -2.344  -4.041   0.002   0.001  -0.011
 -4.041  -6.881   0.003   0.002  -0.022
  0.002   0.003  -0.335   0.000  -0.004
  0.001   0.002   0.000  -0.336  -0.002
 -0.011  -0.022  -0.004  -0.002  -0.312
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.065  -0.041   0.424
 -0.392   0.052   0.009   0.005  -0.056
 -0.065   0.009   0.001   0.001  -0.009
 -0.041   0.005   0.001   0.001  -0.006
  0.424  -0.056  -0.009  -0.006   0.061


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0852: real time      0.0852
    FORHAR:  cpu time      0.0121: real time      0.0121
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      17.22193    -2.26487    -2.54237    -3.03842     0.29563    -1.93361
  Hartree    10.79921     8.80485     8.77645    -0.30569     0.02974    -0.19452
  E(xc)      -5.91213    -6.11494    -6.11783    -0.03175     0.00309    -0.02019
  Local     -29.08941   -16.46554   -16.28575     1.95764    -0.19047     1.24578
  n-local    -6.76706    -5.70101    -5.68581     0.16692    -0.01623     0.10623
  augment     0.20675     0.29928     0.30053     0.01446    -0.00140     0.00921
  Kinetic    14.87225    21.43629    21.52977     1.02749    -0.09995     0.65380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.34130     0.00380    -0.01528    -0.20935     0.02041    -0.13329
  in kB       2.14900     0.00608    -0.02448    -0.33541     0.03270    -0.21356
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =      0.81 kB
  Total+kin.     2.151       0.006       0.287      -0.336       0.029      -0.191

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.212E+02 -.324E+01 -.206E+01   -.289E+02 0.441E+01 0.281E+01   0.571E+01 -.873E+00 -.556E+00   -.194E-04 0.177E-05 0.908E-05
   -.212E+02 0.324E+01 0.206E+01   0.289E+02 -.441E+01 -.281E+01   -.571E+01 0.873E+00 0.556E+00   0.194E-04 -.177E-05 -.908E-05
 -----------------------------------------------------------------------------------------------
   -.200E-07 0.806E-08 0.160E-07   0.000E+00 0.000E+00 0.000E+00   -.640E-09 0.221E-08 0.473E-08   0.134E-07 -.284E-08 -.569E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65561      5.05265      5.03351        -2.001535      0.306148      0.194817
      5.34439      4.94735      4.96649         2.001535     -0.306148     -0.194817
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443650 eV

  energy  without entropy=       -6.72443650  energy(sigma->0) =       -6.72443650
 d Force =-0.2092126E-06[ 0.137E-02,-0.137E-02]  d Energy =-0.2780533E-05 0.257E-05
 d Force = 0.3273471E-05[ 0.198E-01,-0.198E-01]  d Ewald  = 0.3276777E-05-0.331E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1381: real time      0.1381


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.090342
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1048.37 K)
  nose potential ES     =        -0.109327
  nose kinetic   EPS    =         0.020406
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723015 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.782 BETA=-0.813
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1420: real time      1.1436


--------------------------------------- Ionic step       91  -------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0486: real time      0.0488
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3498: real time      0.3501

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5554651E-06  (-0.7836264E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.65002E-04    rms(broyden)= 0.61450E-04
  rms(prec ) = 0.76823E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469243
  -Hartree energ DENC   =       -28.38051174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681195
  PAW double counting   =        26.92979348      -26.98935804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443656 eV

  energy without entropy =       -6.72443656  energy(sigma->0) =       -6.72443656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1262: real time      0.1263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7710065E-06  (-0.1103685E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469243
  -Hartree energ DENC   =       -28.38057861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682159
  PAW double counting   =        26.92990608      -26.98947105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949419
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443733 eV

  energy without entropy =       -6.72443733  energy(sigma->0) =       -6.72443733


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3757     alpha+bet : -0.0552

 val. band max:      -10.5547470930   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1696558042   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3850912887
 Fermi energy:       -10.4753247870

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1697      0.00000
      3       0.5311      0.00000
      4       0.9734      0.00000
      5       0.9751      0.00000
      6       1.3487      0.00000
      7       1.3694      0.00000
      8       1.3831      0.00000
      9       1.9757      0.00000
     10       2.2627      0.00000
     11       2.2849      0.00000
     12       2.7196      0.00000
     13       2.7317      0.00000
     14       2.7628      0.00000
     15       2.8352      0.00000
     16       2.8687      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.002  -0.011
 -4.041  -6.881   0.003   0.003  -0.022
  0.002   0.003  -0.335   0.001  -0.004
  0.002   0.003   0.001  -0.336  -0.003
 -0.011  -0.022  -0.004  -0.003  -0.312
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.064  -0.059   0.422
 -0.392   0.052   0.009   0.008  -0.056
 -0.064   0.009   0.001   0.001  -0.009
 -0.059   0.008   0.001   0.001  -0.008
  0.422  -0.056  -0.009  -0.008   0.060


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      17.03447    -2.26941    -2.35037    -3.00934     0.41776    -2.73290
  Hartree    10.78002     8.80438     8.79610    -0.30276     0.04203    -0.27493
  E(xc)      -5.91410    -6.11501    -6.11586    -0.03145     0.00436    -0.02854
  Local     -28.96796   -16.46258   -16.41014     1.93890    -0.26915     1.76075
  n-local    -6.75680    -5.70076    -5.69632     0.16532    -0.02293     0.15014
  augment     0.20764     0.29930     0.29966     0.01433    -0.00198     0.01302
  Kinetic    14.93538    21.43781    21.46508     1.01766    -0.14125     0.92408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.32840     0.00347    -0.00210    -0.20734     0.02885    -0.18839
  in kB       2.12833     0.00555    -0.00336    -0.33220     0.04622    -0.30183
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =      0.80 kB
  Total+kin.     2.132       0.006       0.260      -0.333       0.041      -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
 -----------------------------------------------------------------------------------------------
   0.211E+02 -.322E+01 -.292E+01   -.287E+02 0.439E+01 0.399E+01   0.569E+01 -.869E+00 -.789E+00   0.107E-04 -.273E-05 0.318E-05
   -.211E+02 0.322E+01 0.292E+01   0.287E+02 -.439E+01 -.399E+01   -.569E+01 0.869E+00 0.789E+00   -.107E-04 0.273E-05 -.318E-05
 -----------------------------------------------------------------------------------------------
   -.184E-08 0.446E-09 -.180E-09   0.000E+00 0.000E+00 0.000E+00   -.417E-09 0.864E-10 -.131E-09   0.168E-08 0.248E-09 0.263E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65723      5.05240      5.04758        -1.992084      0.304614      0.276688
      5.34277      4.94760      4.95242         1.992084     -0.304614     -0.276688
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443733 eV

  energy  without entropy=       -6.72443733  energy(sigma->0) =       -6.72443733
 d Force = 0.3193319E-05[ 0.117E-02,-0.116E-02]  d Energy = 0.8255462E-06 0.237E-05
 d Force = 0.4644550E-05[ 0.168E-01,-0.168E-01]  d Ewald  = 0.4648541E-05-0.399E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.075560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  876.83 K)
  nose potential ES     =        -0.104689
  nose kinetic   EPS    =         0.030703
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722863 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.733 BETA=-0.764
    WAVPRE:  cpu time      0.0835: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1407: real time      1.1422


--------------------------------------- Ionic step       92  -------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3446: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4408612E-05  (-0.5334156E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.22000E-04    rms(broyden)= 0.16310E-04
  rms(prec ) = 0.22432E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468690
  -Hartree energ DENC   =       -28.38054937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681772
  PAW double counting   =        26.93129124      -26.99085605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951784
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444096 eV

  energy without entropy =       -6.72444096  energy(sigma->0) =       -6.72444096


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0486: real time      0.0488
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3344592E-06  (-0.1009820E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468690
  -Hartree energ DENC   =       -28.38053037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681450
  PAW double counting   =        26.93128189      -26.99084655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953409
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444130 eV

  energy without entropy =       -6.72444130  energy(sigma->0) =       -6.72444130


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3699     alpha+bet : -0.0552

 val. band max:      -10.5547670451   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1642364252   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3905306199
 Fermi energy:       -10.4753145460

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1642      0.00000
      3       0.5313      0.00000
      4       0.9740      0.00000
      5       0.9773      0.00000
      6       1.3623      0.00000
      7       1.3712      0.00000
      8       1.3885      0.00000
      9       1.9798      0.00000
     10       2.2753      0.00000
     11       2.2894      0.00000
     12       2.7228      0.00000
     13       2.7317      0.00000
     14       2.7650      0.00000
     15       2.8538      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
 -2.344  -4.041   0.002   0.002  -0.011
 -4.041  -6.881   0.003   0.004  -0.022
  0.002   0.003  -0.335   0.001  -0.004
  0.002   0.004   0.001  -0.335  -0.004
 -0.011  -0.022  -0.004  -0.004  -0.313
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.064  -0.074   0.419
 -0.392   0.052   0.008   0.010  -0.055
 -0.064   0.008   0.001   0.002  -0.009
 -0.074   0.010   0.002   0.002  -0.010
  0.419  -0.055  -0.009  -0.010   0.059


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1358: real time      0.1358
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0121: real time      0.0121
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      16.80976    -2.27481    -2.12027    -2.97466     0.52601    -3.44158
  Hartree    10.75703     8.80383     8.81964    -0.29928     0.05292    -0.34625
  E(xc)      -5.91643    -6.11506    -6.11346    -0.03108     0.00550    -0.03596
  Local     -28.82239   -16.45908   -16.55920     1.91655    -0.33890     2.21738
  n-local    -6.74450    -5.70046    -5.70892     0.16342    -0.02887     0.18906
  augment     0.20870     0.29931     0.29859     0.01416    -0.00250     0.01639
  Kinetic    15.01106    21.43962    21.38757     1.00593    -0.17786     1.16381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.31297     0.00309     0.01370    -0.20495     0.03629    -0.23714
  in kB       2.10361     0.00496     0.02194    -0.32837     0.05814    -0.37995
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =      0.78 kB
  Total+kin.     2.109       0.005       0.236      -0.329       0.053      -0.347

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.209E+02 -.320E+01 -.370E+01   -.286E+02 0.437E+01 0.505E+01   0.565E+01 -.864E+00 -.100E+01   0.948E-05 -.166E-05 -.401E-05
   -.209E+02 0.320E+01 0.370E+01   0.286E+02 -.437E+01 -.505E+01   -.565E+01 0.864E+00 0.100E+01   -.948E-05 0.166E-05 0.401E-05
 -----------------------------------------------------------------------------------------------
   -.191E-09 0.662E-09 0.194E-09   0.000E+00 0.000E+00 0.000E+00   0.623E-10 0.224E-09 0.822E-10   0.211E-09 -.676E-09 -.624E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65918      5.05209      5.06026        -1.980737      0.302780      0.350292
      5.34082      4.94791      4.93974         1.980737     -0.302780     -0.350292
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444130 eV

  energy  without entropy=       -6.72444130  energy(sigma->0) =       -6.72444130
 d Force = 0.2523986E-05[ 0.959E-03,-0.954E-03]  d Energy = 0.3972065E-05-0.145E-05
 d Force = 0.5520713E-05[ 0.138E-01,-0.138E-01]  d Ewald  = 0.5524628E-05-0.392E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1409: real time      0.1410


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.061210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  710.31 K)
  nose potential ES     =        -0.099229
  nose kinetic   EPS    =         0.039667
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722794 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.697 BETA=-0.729
    WAVPRE:  cpu time      0.0839: real time      0.0840
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1398: real time      1.1412


--------------------------------------- Ionic step       93  -------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3486: real time      0.3486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2930832E-06  (-0.4237564E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.17299E-04    rms(broyden)= 0.13882E-04
  rms(prec ) = 0.22730E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468114
  -Hartree energ DENC   =       -28.38043416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680137
  PAW double counting   =        26.93259823      -26.99216215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961154
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444067 eV

  energy without entropy =       -6.72444067  energy(sigma->0) =       -6.72444067


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1300: real time      0.1301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3148727E-06  (-0.1219046E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468114
  -Hartree energ DENC   =       -28.38045550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680402
  PAW double counting   =        26.93256079      -26.99212489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959297
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444099 eV

  energy without entropy =       -6.72444099  energy(sigma->0) =       -6.72444099


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3714     alpha+bet : -0.0552

 val. band max:      -10.5547964875   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1653363627   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3894601248
 Fermi energy:       -10.4752569044

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1653      0.00000
      3       0.5282      0.00000
      4       0.9770      0.00000
      5       0.9804      0.00000
      6       1.3328      0.00000
      7       1.3848      0.00000
      8       1.3978      0.00000
      9       1.9582      0.00000
     10       2.2882      0.00000
     11       2.2978      0.00000
     12       2.7216      0.00000
     13       2.7350      0.00000
     14       2.7652      0.00000
     15       2.8337      0.00000
     16       2.8885      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.002  -0.011
 -4.041  -6.881   0.003   0.005  -0.021
  0.002   0.003  -0.335   0.001  -0.004
  0.002   0.005   0.001  -0.335  -0.005
 -0.011  -0.021  -0.004  -0.005  -0.313
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.064  -0.088   0.417
 -0.392   0.052   0.008   0.012  -0.055
 -0.064   0.008   0.001   0.002  -0.009
 -0.088   0.012   0.002   0.003  -0.012
  0.417  -0.055  -0.009  -0.012   0.059


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0969: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      16.56582    -2.28064    -1.87051    -2.93711     0.62034    -4.05932
  Hartree    10.73207     8.80324     8.84521    -0.29550     0.06242    -0.40841
  E(xc)      -5.91896    -6.11511    -6.11084    -0.03069     0.00648    -0.04241
  Local     -28.66437   -16.45531   -16.72101     1.89236    -0.39968     2.61540
  n-local    -6.73116    -5.70014    -5.72260     0.16135    -0.03405     0.22300
  augment     0.20985     0.29934     0.29740     0.01398    -0.00296     0.01933
  Kinetic    15.09324    21.44161    21.30346     0.99324    -0.20977     1.37276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.29624     0.00274     0.03085    -0.20236     0.04277    -0.27965
  in kB       2.07681     0.00439     0.04942    -0.32422     0.06853    -0.44805
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      0.77 kB
  Total+kin.     2.083       0.005       0.218      -0.325       0.064      -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
 -----------------------------------------------------------------------------------------------
   0.208E+02 -.318E+01 -.440E+01   -.284E+02 0.434E+01 0.600E+01   0.562E+01 -.858E+00 -.119E+01   -.968E-05 0.214E-05 0.384E-05
   -.208E+02 0.318E+01 0.440E+01   0.284E+02 -.434E+01 -.600E+01   -.562E+01 0.858E+00 0.119E+01   0.967E-05 -.214E-05 -.383E-05
 -----------------------------------------------------------------------------------------------
   0.350E-08 -.977E-09 -.239E-08   0.000E+00 0.000E+00 0.000E+00   0.981E-09 -.411E-09 -.117E-09   -.534E-08 0.961E-10 0.461E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66132      5.05175      5.07153        -1.968310      0.300851      0.415682
      5.33868      4.94825      4.92847         1.968310     -0.300851     -0.415682
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444099 eV

  energy  without entropy=       -6.72444099  energy(sigma->0) =       -6.72444099
 d Force = 0.2363072E-06[ 0.764E-03,-0.764E-03]  d Energy =-0.3126697E-06 0.549E-06
 d Force = 0.5765948E-05[ 0.110E-01,-0.110E-01]  d Ewald  = 0.5759205E-05 0.674E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1383: real time      0.1383


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.048462
  kin. lattice  EKIN_LAT=         0.000000  (temperature  562.38 K)
  nose potential ES     =        -0.093185
  nose kinetic   EPS    =         0.046375
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722789 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.672 BETA=-0.704
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1428: real time      1.1442


--------------------------------------- Ionic step       94  -------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0490: real time      0.0490
     EDDAV:  cpu time      0.0353: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0971: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3553: real time      0.3555

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1649467E-05  (-0.3460001E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.18337E-04    rms(broyden)= 0.16694E-04
  rms(prec ) = 0.26237E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467541
  -Hartree energ DENC   =       -28.38057987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682245
  PAW double counting   =        26.93363973      -26.99320478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947838
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443902 eV

  energy without entropy =       -6.72443902  energy(sigma->0) =       -6.72443902


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4144585E-06  (-0.2179753E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467541
  -Hartree energ DENC   =       -28.38054220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681666
  PAW double counting   =        26.93362194      -26.99318661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443944 eV

  energy without entropy =       -6.72443944  energy(sigma->0) =       -6.72443944


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3728     alpha+bet : -0.0552

 val. band max:      -10.5547555295   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668274167   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3879281127
 Fermi energy:       -10.4752403992

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1668      0.00000
      3       0.5267      0.00000
      4       0.9767      0.00000
      5       0.9827      0.00000
      6       1.3337      0.00000
      7       1.3843      0.00000
      8       1.3935      0.00000
      9       1.9491      0.00000
     10       2.2882      0.00000
     11       2.3009      0.00000
     12       2.7107      0.00000
     13       2.7342      0.00000
     14       2.7739      0.00000
     15       2.8320      0.00000
     16       2.8844      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.003  -0.011
 -4.041  -6.881   0.003   0.005  -0.021
  0.002   0.003  -0.335   0.001  -0.003
  0.003   0.005   0.001  -0.335  -0.006
 -0.011  -0.021  -0.003  -0.006  -0.313
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.063  -0.100   0.414
 -0.392   0.052   0.008   0.013  -0.055
 -0.063   0.008   0.001   0.002  -0.009
 -0.100   0.013   0.002   0.003  -0.014
  0.414  -0.055  -0.009  -0.014   0.058


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0134
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      16.31670    -2.28657    -1.61546    -2.89884     0.70163    -4.59182
  Hartree    10.70656     8.80262     8.87130    -0.29165     0.07059    -0.46198
  E(xc)      -5.92157    -6.11519    -6.10821    -0.03029     0.00733    -0.04798
  Local     -28.50296   -16.45146   -16.88623     1.86770    -0.45205     2.95848
  n-local    -6.71751    -5.69980    -5.73656     0.15925    -0.03852     0.25225
  augment     0.21102     0.29937     0.29614     0.01381    -0.00335     0.02187
  Kinetic    15.17714    21.44358    21.21751     0.98029    -0.23725     1.55281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.27913     0.00230     0.04824    -0.19973     0.04838    -0.31637
  in kB       2.04940     0.00368     0.07728    -0.32000     0.07752    -0.50689
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =      0.76 kB
  Total+kin.     2.056       0.004       0.208      -0.321       0.073      -0.478

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.207E+02 -.316E+01 -.500E+01   -.282E+02 0.431E+01 0.683E+01   0.558E+01 -.853E+00 -.135E+01   0.137E-04 -.145E-05 0.360E-05
   -.207E+02 0.316E+01 0.500E+01   0.282E+02 -.431E+01 -.683E+01   -.558E+01 0.853E+00 0.135E+01   -.137E-04 0.145E-05 -.361E-05
 -----------------------------------------------------------------------------------------------
   0.713E-08 -.173E-08 0.378E-08   0.000E+00 0.000E+00 0.000E+00   0.123E-08 -.582E-09 0.164E-08   -.622E-08 0.419E-09 -.219E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66351      5.05141      5.08144        -1.955579      0.298909      0.473277
      5.33649      4.94859      4.91856         1.955579     -0.298909     -0.473277
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443944 eV

  energy  without entropy=       -6.72443944  energy(sigma->0) =       -6.72443944
 d Force =-0.6046906E-06[ 0.599E-03,-0.600E-03]  d Energy =-0.1549881E-05 0.945E-06
 d Force = 0.5730358E-05[ 0.865E-02,-0.864E-02]  d Ewald  = 0.5732892E-05-0.253E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1377: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.037806
  kin. lattice  EKIN_LAT=         0.000000  (temperature  438.72 K)
  nose potential ES     =        -0.086766
  nose kinetic   EPS    =         0.050574
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722825 eV

  maximum distance moved by ions :      0.89E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.658 BETA=-0.689
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1452: real time      1.1466


--------------------------------------- Ionic step       95  -------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0695
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3501: real time      0.3504

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8926751E-06  (-0.2807849E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.13174E-04    rms(broyden)= 0.12043E-04
  rms(prec ) = 0.15906E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466993
  -Hartree energ DENC   =       -28.38039254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679403
  PAW double counting   =        26.93451970      -26.99408280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963465
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443991 eV

  energy without entropy =       -6.72443991  energy(sigma->0) =       -6.72443991


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1029707E-06  (-0.4532303E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466993
  -Hartree energ DENC   =       -28.38043514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680023
  PAW double counting   =        26.93458388      -26.99414747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959788
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444002 eV

  energy without entropy =       -6.72444002  energy(sigma->0) =       -6.72444002


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3671     alpha+bet : -0.0552

 val. band max:      -10.5547989408   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1618920661   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3929068747
 Fermi energy:       -10.4752865206

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1619      0.00000
      3       0.5289      0.00000
      4       0.9784      0.00000
      5       0.9809      0.00000
      6       1.3553      0.00000
      7       1.3863      0.00000
      8       1.3911      0.00000
      9       1.9589      0.00000
     10       2.2958      0.00000
     11       2.3036      0.00000
     12       2.7221      0.00000
     13       2.7340      0.00000
     14       2.7668      0.00000
     15       2.8517      0.00000
     16       2.8839      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.003  -0.011
 -4.041  -6.881   0.003   0.006  -0.021
  0.002   0.003  -0.335   0.001  -0.003
  0.003   0.006   0.001  -0.334  -0.006
 -0.011  -0.021  -0.003  -0.006  -0.314
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.063  -0.111   0.411
 -0.392   0.052   0.008   0.015  -0.054
 -0.063   0.008   0.001   0.002  -0.009
 -0.111   0.015   0.002   0.004  -0.015
  0.411  -0.054  -0.009  -0.015   0.057


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0133
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      16.07223    -2.29237    -1.36519    -2.86133     0.77126    -5.04805
  Hartree    10.68155     8.80204     8.89693    -0.28787     0.07760    -0.50787
  E(xc)      -5.92410    -6.11523    -6.10558    -0.02990     0.00806    -0.05275
  Local     -28.34461   -16.44771   -17.04838     1.84354    -0.49691     3.25242
  n-local    -6.70414    -5.69949    -5.75026     0.15719    -0.04234     0.27731
  augment     0.21218     0.29940     0.29493     0.01363    -0.00368     0.02404
  Kinetic    15.25952    21.44557    21.13324     0.96760    -0.26079     1.70708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.26239     0.00197     0.06543    -0.19714     0.05319    -0.34782
  in kB       2.02257     0.00315     0.10483    -0.31585     0.08521    -0.55728
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =      0.75 kB
  Total+kin.     2.029       0.003       0.205      -0.317       0.081      -0.532

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.205E+02 -.314E+01 -.554E+01   -.280E+02 0.428E+01 0.756E+01   0.555E+01 -.847E+00 -.149E+01   -.146E-04 0.244E-05 0.613E-05
   -.205E+02 0.314E+01 0.554E+01   0.280E+02 -.428E+01 -.756E+01   -.555E+01 0.847E+00 0.149E+01   0.146E-04 -.244E-05 -.613E-05
 -----------------------------------------------------------------------------------------------
   -.528E-08 0.147E-08 -.435E-08   0.000E+00 0.000E+00 0.000E+00   -.913E-09 0.574E-09 -.211E-08   0.526E-08 -.275E-09 0.166E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66568      5.05108      5.09011        -1.942946      0.296962      0.523716
      5.33432      4.94892      4.90989         1.942946     -0.296962     -0.523716
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444002 eV

  energy  without entropy=       -6.72444002  energy(sigma->0) =       -6.72444002
 d Force =-0.1623261E-06[ 0.465E-03,-0.466E-03]  d Energy = 0.5811874E-06-0.744E-06
 d Force = 0.5467971E-05[ 0.671E-02,-0.670E-02]  d Ewald  = 0.5479651E-05-0.117E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1371: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.029261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.55 K)
  nose potential ES     =        -0.080147
  nose kinetic   EPS    =         0.052447
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722880 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.651 BETA=-0.681
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1390: real time      1.1409


--------------------------------------- Ionic step       96  -------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0683
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3488: real time      0.3490

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3127136E-06  (-0.2037546E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.11952E-04    rms(broyden)= 0.11386E-04
  rms(prec ) = 0.16640E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466485
  -Hartree energ DENC   =       -28.38059970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682486
  PAW double counting   =        26.93560543      -26.99517075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945134
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444023 eV

  energy without entropy =       -6.72444023  energy(sigma->0) =       -6.72444023


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2059908E-06  (-0.7238050E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466485
  -Hartree energ DENC   =       -28.38056426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681959
  PAW double counting   =        26.93551937      -26.99508423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948218
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444043 eV

  energy without entropy =       -6.72444043  energy(sigma->0) =       -6.72444043


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3684     alpha+bet : -0.0552

 val. band max:      -10.5547410916   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1631721738   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3915689178
 Fermi energy:       -10.4752835612

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1632      0.00000
      3       0.5313      0.00000
      4       0.9749      0.00000
      5       0.9775      0.00000
      6       1.3638      0.00000
      7       1.3734      0.00000
      8       1.3891      0.00000
      9       1.9847      0.00000
     10       2.2768      0.00000
     11       2.2935      0.00000
     12       2.7315      0.00000
     13       2.7333      0.00000
     14       2.7577      0.00000
     15       2.8521      0.00000
     16       2.8747      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.003  -0.010
 -4.041  -6.881   0.003   0.006  -0.021
  0.002   0.003  -0.336   0.001  -0.003
  0.003   0.006   0.001  -0.334  -0.007
 -0.010  -0.021  -0.003  -0.007  -0.314
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.062  -0.120   0.409
 -0.392   0.052   0.008   0.016  -0.054
 -0.062   0.008   0.001   0.003  -0.009
 -0.120   0.016   0.003   0.005  -0.017
  0.409  -0.054  -0.009  -0.017   0.056


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1408: real time      0.1408
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0847: real time      0.0847
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0981: real time      0.0981
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      15.83857    -2.29790    -1.12600    -2.82553     0.83077    -5.43807
  Hartree    10.65762     8.80145     8.92139    -0.28427     0.08359    -0.54711
  E(xc)      -5.92655    -6.11531    -6.10311    -0.02952     0.00868    -0.05682
  Local     -28.19320   -16.44411   -17.20332     1.82046    -0.53526     3.50370
  n-local    -6.69134    -5.69917    -5.76335     0.15522    -0.04561     0.29873
  augment     0.21330     0.29943     0.29380     0.01346    -0.00395     0.02590
  Kinetic    15.33819    21.44738    21.05262     0.95549    -0.28092     1.83896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.24633     0.00152     0.08177    -0.19468     0.05730    -0.37472
  in kB       1.99684     0.00244     0.13101    -0.31191     0.09181    -0.60036
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     2.003       0.003       0.207      -0.313       0.089      -0.579

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.204E+02 -.312E+01 -.600E+01   -.279E+02 0.426E+01 0.819E+01   0.551E+01 -.842E+00 -.162E+01   0.204E-04 -.343E-05 -.742E-05
   -.204E+02 0.312E+01 0.600E+01   0.279E+02 -.426E+01 -.819E+01   -.551E+01 0.842E+00 0.162E+01   -.204E-04 0.343E-05 0.741E-05
 -----------------------------------------------------------------------------------------------
   0.425E-08 -.914E-10 0.516E-08   0.000E+00 0.000E+00 0.000E+00   0.899E-09 0.582E-10 0.197E-08   -.342E-08 0.100E-08 -.510E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66776      5.05075      5.09768        -1.930884      0.295083      0.567803
      5.33224      4.94925      4.90232         1.930884     -0.295083     -0.567803
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444043 eV

  energy  without entropy=       -6.72444043  energy(sigma->0) =       -6.72444043
 d Force = 0.8117356E-06[ 0.360E-03,-0.359E-03]  d Energy = 0.4157337E-06 0.396E-06
 d Force = 0.5082099E-05[ 0.518E-02,-0.517E-02]  d Ewald  = 0.5083452E-05-0.135E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1400: real time      0.1400


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.022593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.18 K)
  nose potential ES     =        -0.073470
  nose kinetic   EPS    =         0.052383
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722934 eV

  maximum distance moved by ions :      0.69E-03

      MLFF:  cpu time      0.0003: real time      0.0034
 Prediction of Wavefunctions ALPHA= 1.650 BETA=-0.678
    WAVPRE:  cpu time      0.0851: real time      0.0851
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      1.1484: real time      1.1526


--------------------------------------- Ionic step       97  -------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0699
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0354: real time      0.0354
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1085
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3600: real time      0.3602

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1484998E-05  (-0.1720488E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.15052E-04    rms(broyden)= 0.14842E-04
  rms(prec ) = 0.20692E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466020
  -Hartree energ DENC   =       -28.38029761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678141
  PAW double counting   =        26.93539863      -26.99496060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10971016
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444171 eV

  energy without entropy =       -6.72444171  energy(sigma->0) =       -6.72444171


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1236: real time      0.1237

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1491386E-06  (-0.1751911E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466020
  -Hartree energ DENC   =       -28.38036827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679150
  PAW double counting   =        26.93559918      -26.99516204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964886
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444186 eV

  energy without entropy =       -6.72444186  energy(sigma->0) =       -6.72444186


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3691     alpha+bet : -0.0552

 val. band max:      -10.5548244297   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1639948988   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3908295309
 Fermi energy:       -10.4753524574

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1640      0.00000
      3       0.5295      0.00000
      4       0.9760      0.00000
      5       0.9772      0.00000
      6       1.3624      0.00000
      7       1.3725      0.00000
      8       1.3901      0.00000
      9       1.9875      0.00000
     10       2.2695      0.00000
     11       2.2917      0.00000
     12       2.7308      0.00000
     13       2.7344      0.00000
     14       2.7547      0.00000
     15       2.8567      0.00000
     16       2.8771      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.003  -0.010
 -4.041  -6.881   0.003   0.007  -0.021
  0.002   0.003  -0.336   0.001  -0.003
  0.003   0.007   0.001  -0.334  -0.007
 -0.010  -0.021  -0.003  -0.007  -0.314
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.062  -0.128   0.406
 -0.392   0.052   0.008   0.017  -0.054
 -0.062   0.008   0.001   0.003  -0.009
 -0.128   0.017   0.003   0.006  -0.018
  0.406  -0.054  -0.009  -0.018   0.056


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1374: real time      0.1374
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      15.61906    -2.30309    -0.90132    -2.79192     0.88169    -5.77177
  Hartree    10.63518     8.80095     8.94441    -0.28089     0.08871    -0.58069
  E(xc)      -5.92880    -6.11533    -6.10074    -0.02917     0.00921    -0.06031
  Local     -28.05105   -16.44076   -17.34889     1.79882    -0.56806     3.71871
  n-local    -6.67935    -5.69890    -5.77566     0.15337    -0.04841     0.31706
  augment     0.21436     0.29945     0.29276     0.01330    -0.00419     0.02749
  Kinetic    15.41218    21.44921    20.97701     0.94413    -0.29814     1.95183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.23133     0.00127     0.09730    -0.19236     0.06081    -0.39768
  in kB       1.97280     0.00203     0.15590    -0.30820     0.09743    -0.63716
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     1.978       0.002       0.214      -0.309       0.095      -0.620

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.203E+02 -.310E+01 -.641E+01   -.277E+02 0.423E+01 0.874E+01   0.548E+01 -.837E+00 -.173E+01   -.353E-04 0.500E-05 0.915E-05
   -.203E+02 0.310E+01 0.641E+01   0.277E+02 -.423E+01 -.874E+01   -.548E+01 0.837E+00 0.173E+01   0.353E-04 -.500E-05 -.914E-05
 -----------------------------------------------------------------------------------------------
   -.697E-08 0.747E-09 -.366E-08   0.000E+00 0.000E+00 0.000E+00   -.138E-08 0.313E-10 -.213E-08   0.605E-08 -.155E-08 0.474E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66973      5.05045      5.10430        -1.919410      0.293279      0.606254
      5.33027      4.94955      4.89570         1.919410     -0.293279     -0.606254
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444186 eV

  energy  without entropy=       -6.72444186  energy(sigma->0) =       -6.72444186
 d Force = 0.1397119E-05[ 0.279E-03,-0.276E-03]  d Energy = 0.1428146E-05-0.310E-07
 d Force = 0.4645783E-05[ 0.400E-02,-0.399E-02]  d Ewald  = 0.4646733E-05-0.951E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1361: real time      0.1361


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.017479
  kin. lattice  EKIN_LAT=         0.000000  (temperature  202.83 K)
  nose potential ES     =        -0.066846
  nose kinetic   EPS    =         0.050825
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722983 eV

  maximum distance moved by ions :      0.61E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.655 BETA=-0.681
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1461: real time      1.1476


--------------------------------------- Ionic step       98  -------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0478: real time      0.0479
     EDDAV:  cpu time      0.0355: real time      0.0355
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1106: real time      0.1106
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3589: real time      0.3591

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1809577E-05  (-0.1679720E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.24751E-04    rms(broyden)= 0.24696E-04
  rms(prec ) = 0.30424E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465599
  -Hartree energ DENC   =       -28.38078875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685276
  PAW double counting   =        26.93688583      -26.99645309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10928269
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444352 eV

  energy without entropy =       -6.72444352  energy(sigma->0) =       -6.72444352


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0516
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1299: real time      0.1300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7746082E-07  (-0.4626166E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465599
  -Hartree energ DENC   =       -28.38066474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683460
  PAW double counting   =        26.93650812      -26.99607394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939006
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444360 eV

  energy without entropy =       -6.72444360  energy(sigma->0) =       -6.72444360


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3655     alpha+bet : -0.0552

 val. band max:      -10.5546950279   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1610006912   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3936943367
 Fermi energy:       -10.4752126248

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1610      0.00000
      3       0.5275      0.00000
      4       0.9782      0.00000
      5       0.9826      0.00000
      6       1.3651      0.00000
      7       1.3784      0.00000
      8       1.3929      0.00000
      9       1.9832      0.00000
     10       2.2832      0.00000
     11       2.2950      0.00000
     12       2.7253      0.00000
     13       2.7371      0.00000
     14       2.7641      0.00000
     15       2.8651      0.00000
     16       2.8790      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.003  -0.010
 -4.041  -6.881   0.003   0.007  -0.021
  0.002   0.003  -0.336   0.001  -0.003
  0.003   0.007   0.001  -0.334  -0.007
 -0.010  -0.021  -0.003  -0.007  -0.314
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.062  -0.135   0.404
 -0.392   0.052   0.008   0.018  -0.053
 -0.062   0.008   0.001   0.003  -0.008
 -0.135   0.018   0.003   0.006  -0.018
  0.404  -0.053  -0.008  -0.018   0.055


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1440: real time      0.1441
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0858: real time      0.0858
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0961: real time      0.0961
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      15.41511    -2.30790    -0.69256    -2.76072     0.92538    -6.05816
  Hartree    10.61427     8.80042     8.96574    -0.27775     0.09311    -0.60950
  E(xc)      -5.93097    -6.11543    -6.09862    -0.02885     0.00967    -0.06330
  Local     -27.91885   -16.43761   -17.48411     1.77871    -0.59621     3.90321
  n-local    -6.66816    -5.69861    -5.78706     0.15166    -0.05081     0.33278
  augment     0.21534     0.29946     0.29178     0.01315    -0.00440     0.02885
  Kinetic    15.48079    21.45071    20.90657     0.93358    -0.31291     2.04867
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.21726     0.00077     0.11149    -0.19023     0.06382    -0.41745
  in kB       1.95027     0.00124     0.17862    -0.30479     0.10225    -0.66883
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     1.955       0.001       0.223      -0.305       0.100      -0.655

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.202E+02 -.308E+01 -.676E+01   -.275E+02 0.421E+01 0.923E+01   0.545E+01 -.832E+00 -.183E+01   0.461E-04 -.728E-05 -.160E-04
   -.202E+02 0.308E+01 0.676E+01   0.275E+02 -.421E+01 -.923E+01   -.545E+01 0.832E+00 0.183E+01   -.462E-04 0.728E-05 0.160E-04
 -----------------------------------------------------------------------------------------------
   0.102E-07 -.236E-08 0.398E-08   0.000E+00 0.000E+00 0.000E+00   0.186E-08 -.504E-09 0.233E-08   -.906E-08 0.241E-08 -.605E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67157      5.05017      5.11008        -1.908838      0.291614      0.639947
      5.32843      4.94983      4.88992         1.908838     -0.291614     -0.639947
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444360 eV

  energy  without entropy=       -6.72444360  energy(sigma->0) =       -6.72444360
 d Force = 0.1486201E-05[ 0.216E-03,-0.213E-03]  d Energy = 0.1737899E-05-0.252E-06
 d Force = 0.4205240E-05[ 0.310E-02,-0.310E-02]  d Ewald  = 0.4205914E-05-0.674E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1414: real time      0.1414


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.013593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  157.74 K)
  nose potential ES     =        -0.060358
  nose kinetic   EPS    =         0.048184
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723024 eV

  maximum distance moved by ions :      0.54E-03

      MLFF:  cpu time      0.0003: real time      0.0018
 Prediction of Wavefunctions ALPHA= 1.662 BETA=-0.686
    WAVPRE:  cpu time      0.0851: real time      0.0852
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1672: real time      1.1700


--------------------------------------- Ionic step       99  -------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0693
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1111: real time      0.1111
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3626: real time      0.3627

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1360805E-05  (-0.1656157E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.27002E-04    rms(broyden)= 0.26975E-04
  rms(prec ) = 0.32890E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465221
  -Hartree energ DENC   =       -28.38016183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42676132
  PAW double counting   =        26.93499072      -26.99455101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10982272
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444488 eV

  energy without entropy =       -6.72444488  energy(sigma->0) =       -6.72444488


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1270: real time      0.1272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8048794E-07  (-0.4393677E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465221
  -Hartree energ DENC   =       -28.38030426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678196
  PAW double counting   =        26.93545420      -26.99501615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10969934
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444496 eV

  energy without entropy =       -6.72444496  energy(sigma->0) =       -6.72444496


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3655     alpha+bet : -0.0552

 val. band max:      -10.5548496718   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1606192881   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3942303837
 Fermi energy:       -10.4753032705

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1606      0.00000
      3       0.5267      0.00000
      4       0.9789      0.00000
      5       0.9853      0.00000
      6       1.3512      0.00000
      7       1.3869      0.00000
      8       1.3987      0.00000
      9       1.9644      0.00000
     10       2.2966      0.00000
     11       2.3020      0.00000
     12       2.7180      0.00000
     13       2.7359      0.00000
     14       2.7730      0.00000
     15       2.8516      0.00000
     16       2.8896      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.004  -0.010
 -4.041  -6.881   0.003   0.007  -0.021
  0.002   0.003  -0.336   0.001  -0.003
  0.004   0.007   0.001  -0.333  -0.008
 -0.010  -0.021  -0.003  -0.008  -0.315
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.061  -0.142   0.402
 -0.392   0.052   0.008   0.019  -0.053
 -0.061   0.008   0.001   0.003  -0.008
 -0.142   0.019   0.003   0.007  -0.019
  0.402  -0.053  -0.008  -0.019   0.054


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1509: real time      0.1509
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0957: real time      0.0958
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      15.22680    -2.31234    -0.49982    -2.73193     0.96304    -6.30510
  Hartree    10.59505     8.80001     8.98551    -0.27486     0.09690    -0.63435
  E(xc)      -5.93287    -6.11541    -6.09655    -0.02855     0.01006    -0.06588
  Local     -27.79696   -16.43477   -17.60901     1.76017    -0.62048     4.06233
  n-local    -6.65790    -5.69840    -5.79764     0.15007    -0.05288     0.34635
  augment     0.21624     0.29948     0.29089     0.01300    -0.00459     0.03002
  Kinetic    15.54433    21.45236    20.84179     0.92385    -0.32565     2.13219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.20445     0.00068     0.12492    -0.18824     0.06640    -0.43444
  in kB       1.92975     0.00108     0.20014    -0.30159     0.10638    -0.69604
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.934       0.001       0.235      -0.302       0.105      -0.685

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.201E+02 -.307E+01 -.708E+01   -.274E+02 0.418E+01 0.966E+01   0.542E+01 -.828E+00 -.191E+01   -.526E-04 0.808E-05 0.198E-04
   -.201E+02 0.307E+01 0.708E+01   0.274E+02 -.418E+01 -.966E+01   -.542E+01 0.828E+00 0.191E+01   0.526E-04 -.808E-05 -.198E-04
 -----------------------------------------------------------------------------------------------
   -.130E-07 0.257E-08 -.149E-08   0.000E+00 0.000E+00 0.000E+00   -.210E-08 0.518E-09 -.163E-08   0.107E-07 -.243E-08 0.349E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67328      5.04990      5.11517        -1.898825      0.290042      0.669455
      5.32672      4.95010      4.88483         1.898825     -0.290042     -0.669455
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444496 eV

  energy  without entropy=       -6.72444496  energy(sigma->0) =       -6.72444496
 d Force = 0.1242321E-05[ 0.169E-03,-0.166E-03]  d Energy = 0.1363833E-05-0.122E-06
 d Force = 0.3787176E-05[ 0.242E-02,-0.242E-02]  d Ewald  = 0.3787648E-05-0.472E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1371: real time      0.1371


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.010654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  123.63 K)
  nose potential ES     =        -0.054070
  nose kinetic   EPS    =         0.044807
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723055 eV

  maximum distance moved by ions :      0.48E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.673 BETA=-0.694
    WAVPRE:  cpu time      0.0876: real time      0.0876
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0099
     LOOP+:  cpu time      1.1708: real time      1.1723


--------------------------------------- Ionic step      100  -------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0700
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0354: real time      0.0354
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1054
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3548: real time      0.3549

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7661667E-06  (-0.1466647E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.20569E-04    rms(broyden)= 0.20552E-04
  rms(prec ) = 0.25590E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464880
  -Hartree energ DENC   =       -28.38076761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684943
  PAW double counting   =        26.93664784      -26.99621490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10929564
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444565 eV

  energy without entropy =       -6.72444565  energy(sigma->0) =       -6.72444565


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1288: real time      0.1289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7000569E-07  (-0.1250328E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464880
  -Hartree energ DENC   =       -28.38066505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683448
  PAW double counting   =        26.93626894      -26.99583470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938462
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444572 eV

  energy without entropy =       -6.72444572  energy(sigma->0) =       -6.72444572


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3670     alpha+bet : -0.0552

 val. band max:      -10.5546923123   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1618660782   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3928262340
 Fermi energy:       -10.4751717751

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1619      0.00000
      3       0.5280      0.00000
      4       0.9781      0.00000
      5       0.9828      0.00000
      6       1.3521      0.00000
      7       1.3884      0.00000
      8       1.3915      0.00000
      9       1.9612      0.00000
     10       2.2948      0.00000
     11       2.3037      0.00000
     12       2.7223      0.00000
     13       2.7350      0.00000
     14       2.7668      0.00000
     15       2.8489      0.00000
     16       2.8854      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.004  -0.010
 -4.041  -6.881   0.003   0.008  -0.021
  0.002   0.003  -0.336   0.001  -0.003
  0.004   0.008   0.001  -0.333  -0.008
 -0.010  -0.021  -0.003  -0.008  -0.315
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.061  -0.147   0.400
 -0.392   0.052   0.008   0.019  -0.053
 -0.061   0.008   0.001   0.003  -0.008
 -0.147   0.019   0.003   0.007  -0.020
  0.400  -0.053  -0.008  -0.020   0.054


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1348: real time      0.1349
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0830: real time      0.0836
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0951: real time      0.0951
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      15.05348    -2.31642    -0.32241    -2.70544     0.99571    -6.51925
  Hartree    10.57725     8.79954     9.00362    -0.27219     0.10018    -0.65589
  E(xc)      -5.93474    -6.11552    -6.09477    -0.02827     0.01040    -0.06812
  Local     -27.68458   -16.43209   -17.72391     1.74309    -0.64153     4.20029
  n-local    -6.64837    -5.69814    -5.80732     0.14862    -0.05467     0.35810
  augment     0.21708     0.29949     0.29007     0.01287    -0.00474     0.03104
  Kinetic    15.60261    21.45358    20.78188     0.91488    -0.33669     2.20459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.19248     0.00019     0.13691    -0.18644     0.06866    -0.44924
  in kB       1.91057     0.00030     0.21935    -0.29871     0.11000    -0.71977
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.914       0.000       0.246      -0.299       0.109      -0.710

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.200E+02 -.305E+01 -.735E+01   -.273E+02 0.416E+01 0.100E+02   0.539E+01 -.824E+00 -.198E+01   0.483E-04 -.712E-05 -.163E-04
   -.200E+02 0.305E+01 0.735E+01   0.273E+02 -.416E+01 -.100E+02   -.539E+01 0.824E+00 0.198E+01   -.483E-04 0.713E-05 0.163E-04
 -----------------------------------------------------------------------------------------------
   0.127E-07 -.241E-08 -.197E-08   0.000E+00 0.000E+00 0.000E+00   0.182E-08 -.433E-09 0.462E-09   -.101E-07 0.195E-08 0.271E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67486      5.04966      5.11966        -1.889782      0.288626      0.695580
      5.32514      4.95034      4.88034         1.889782     -0.288626     -0.695580
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444572 eV

  energy  without entropy=       -6.72444572  energy(sigma->0) =       -6.72444572
 d Force = 0.8865107E-06[ 0.133E-03,-0.131E-03]  d Energy = 0.7556844E-06 0.131E-06
 d Force = 0.3404933E-05[ 0.191E-02,-0.190E-02]  d Ewald  = 0.3405265E-05-0.332E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1361: real time      0.1361


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.008431
  kin. lattice  EKIN_LAT=         0.000000  (temperature   97.83 K)
  nose potential ES     =        -0.048032
  nose kinetic   EPS    =         0.040969
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723078 eV

  maximum distance moved by ions :      0.43E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.685 BETA=-0.704
    WAVPRE:  cpu time      0.0828: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1405: real time      1.1425


--------------------------------------- Ionic step      101  -------------------------------------------




--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1132: real time      0.1132
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3562: real time      0.3563

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6085714E-06  (-0.1088827E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.32269E-04    rms(broyden)= 0.32262E-04
  rms(prec ) = 0.39611E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464573
  -Hartree energ DENC   =       -28.38009934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42675227
  PAW double counting   =        26.93407188      -26.99363128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10987194
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444626 eV

  energy without entropy =       -6.72444626  energy(sigma->0) =       -6.72444626


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1267: real time      0.1267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6089267E-07  (-0.3158611E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464573
  -Hartree energ DENC   =       -28.38027105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677719
  PAW double counting   =        26.93467278      -26.99423421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10972318
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444632 eV

  energy without entropy =       -6.72444632  energy(sigma->0) =       -6.72444632


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9628       2 -41.9628
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3649     alpha+bet : -0.0552

 val. band max:      -10.5548615913   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1600357286   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3948258627
 Fermi energy:       -10.4753396624

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1600      0.00000
      3       0.5305      0.00000
      4       0.9783      0.00000
      5       0.9789      0.00000
      6       1.3592      0.00000
      7       1.3870      0.00000
      8       1.3932      0.00000
      9       1.9769      0.00000
     10       2.2936      0.00000
     11       2.2975      0.00000
     12       2.7319      0.00000
     13       2.7359      0.00000
     14       2.7588      0.00000
     15       2.8561      0.00000
     16       2.8855      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.004  -0.010
 -4.041  -6.881   0.003   0.008  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.004   0.008   0.001  -0.333  -0.008
 -0.010  -0.020  -0.003  -0.008  -0.315
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.061  -0.152   0.398
 -0.392   0.052   0.008   0.020  -0.053
 -0.061   0.008   0.001   0.003  -0.008
 -0.152   0.020   0.003   0.008  -0.020
  0.398  -0.053  -0.008  -0.020   0.053


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1441: real time      0.1443
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0957: real time      0.0957
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.89403    -2.32017    -0.15921    -2.68107     1.02422    -6.70621
  Hartree    10.56100     8.79921     9.02038    -0.26974     0.10305    -0.67470
  E(xc)      -5.93633    -6.11549    -6.09300    -0.02801     0.01070    -0.07007
  Local     -27.58138   -16.42969   -17.82967     1.72740    -0.65990     4.32077
  n-local    -6.63969    -5.69797    -5.81628     0.14728    -0.05624     0.36838
  augment     0.21785     0.29951     0.28930     0.01275    -0.00488     0.03193
  Kinetic    15.65645    21.45501    20.72706     0.90665    -0.34634     2.26783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.18166     0.00016     0.14832    -0.18474     0.07062    -0.46208
  in kB       1.89323     0.00025     0.23764    -0.29599     0.11314    -0.74034
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.896       0.000       0.259      -0.296       0.112      -0.733

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.199E+02 -.304E+01 -.760E+01   -.271E+02 0.414E+01 0.104E+02   0.537E+01 -.820E+00 -.205E+01   -.594E-04 0.931E-05 0.238E-04
   -.199E+02 0.304E+01 0.760E+01   0.271E+02 -.414E+01 -.104E+02   -.537E+01 0.820E+00 0.205E+01   0.594E-04 -.931E-05 -.238E-04
 -----------------------------------------------------------------------------------------------
   -.196E-07 0.343E-08 0.467E-08   0.000E+00 0.000E+00 0.000E+00   -.254E-08 0.593E-09 -.794E-10   0.149E-07 -.272E-08 -.229E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67632      5.04943      5.12365        -1.881193      0.287289      0.718690
      5.32368      4.95057      4.87635         1.881193     -0.287289     -0.718690
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444632 eV

  energy  without entropy=       -6.72444632  energy(sigma->0) =       -6.72444632
 d Force = 0.5777676E-06[ 0.106E-03,-0.104E-03]  d Energy = 0.5994584E-06-0.217E-07
 d Force = 0.3063685E-05[ 0.152E-02,-0.151E-02]  d Ewald  = 0.3073753E-05-0.101E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.006746
  kin. lattice  EKIN_LAT=         0.000000  (temperature   78.28 K)
  nose potential ES     =        -0.042280
  nose kinetic   EPS    =         0.036885
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723096 eV

  maximum distance moved by ions :      0.38E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.700 BETA=-0.716
    WAVPRE:  cpu time      0.0843: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.1527: real time      1.1544


--------------------------------------- Ionic step      102  -------------------------------------------




--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1054
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3423: real time      0.3424

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5443467E-06  (-0.8257680E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.32988E-04    rms(broyden)= 0.32982E-04
  rms(prec ) = 0.40241E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464296
  -Hartree energ DENC   =       -28.38087553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686507
  PAW double counting   =        26.93620694      -26.99577516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10919752
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444680 eV

  energy without entropy =       -6.72444680  energy(sigma->0) =       -6.72444680


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0474: real time      0.0475
     EDDAV:  cpu time      0.0353: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1327: real time      0.1328

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5008903E-07  (-0.2060077E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464296
  -Hartree energ DENC   =       -28.38069422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683870
  PAW double counting   =        26.93559839      -26.99516455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10935456
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444685 eV

  energy without entropy =       -6.72444685  energy(sigma->0) =       -6.72444685


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3639     alpha+bet : -0.0552

 val. band max:      -10.5546772799   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1591937335   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3954835464
 Fermi energy:       -10.4751736223

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1592      0.00000
      3       0.5304      0.00000
      4       0.9774      0.00000
      5       0.9789      0.00000
      6       1.3679      0.00000
      7       1.3828      0.00000
      8       1.3930      0.00000
      9       1.9861      0.00000
     10       2.2862      0.00000
     11       2.2977      0.00000
     12       2.7321      0.00000
     13       2.7363      0.00000
     14       2.7575      0.00000
     15       2.8675      0.00000
     16       2.8826      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.004  -0.010
 -4.041  -6.881   0.003   0.008  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.004   0.008   0.001  -0.333  -0.008
 -0.010  -0.020  -0.003  -0.008  -0.315
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.061  -0.157   0.397
 -0.392   0.052   0.008   0.021  -0.052
 -0.061   0.008   0.001   0.003  -0.008
 -0.157   0.021   0.003   0.008  -0.021
  0.397  -0.052  -0.008  -0.021   0.053


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1348
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0827: real time      0.0828
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0955: real time      0.0955
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.74716    -2.32363    -0.00889    -2.65863     1.04928    -6.87059
  Hartree    10.54590     8.79880     9.03570    -0.26748     0.10557    -0.69124
  E(xc)      -5.93793    -6.11560    -6.09151    -0.02778     0.01096    -0.07179
  Local     -27.48613   -16.42741   -17.92701     1.71293    -0.67605     4.42665
  n-local    -6.63161    -5.69774    -5.82447     0.14604    -0.05762     0.37740
  augment     0.21856     0.29952     0.28859     0.01265    -0.00499     0.03272
  Kinetic    15.70578    21.45599    20.67624     0.89905    -0.35481     2.32339
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.17148    -0.00033     0.15840    -0.18322     0.07236    -0.47347
  in kB       1.87691    -0.00053     0.25379    -0.29355     0.11593    -0.75858
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.879      -0.000       0.271      -0.294       0.115      -0.752

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.198E+02 -.302E+01 -.782E+01   -.270E+02 0.413E+01 0.107E+02   0.535E+01 -.817E+00 -.211E+01   0.578E-04 -.876E-05 -.225E-04
   -.198E+02 0.302E+01 0.782E+01   0.270E+02 -.413E+01 -.107E+02   -.535E+01 0.817E+00 0.211E+01   -.578E-04 0.877E-05 0.226E-04
 -----------------------------------------------------------------------------------------------
   0.227E-07 -.376E-08 -.656E-08   0.000E+00 0.000E+00 0.000E+00   0.298E-08 -.606E-09 -.261E-09   -.173E-07 0.282E-08 0.414E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67767      5.04922      5.12721        -1.873501      0.286097      0.739439
      5.32233      4.95078      4.87279         1.873501     -0.286097     -0.739439
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444685 eV

  energy  without entropy=       -6.72444685  energy(sigma->0) =       -6.72444685
 d Force = 0.3745189E-06[ 0.849E-04,-0.842E-04]  d Energy = 0.5335431E-06-0.159E-06
 d Force = 0.2763735E-05[ 0.122E-02,-0.122E-02]  d Ewald  = 0.2763912E-05-0.177E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1353: real time      0.1355


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.005463
  kin. lattice  EKIN_LAT=         0.000000  (temperature   63.40 K)
  nose potential ES     =        -0.036842
  nose kinetic   EPS    =         0.032716
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723109 eV

  maximum distance moved by ions :      0.34E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1310: real time      1.1327


--------------------------------------- Ionic step      103  -------------------------------------------




--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0676
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0954: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3432: real time      0.3433

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5652393E-05  (-0.4847129E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.10028E-02    rms(broyden)= 0.99483E-03
  rms(prec ) = 0.10964E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464046
  -Hartree energ DENC   =       -28.38047907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680974
  PAW double counting   =        26.93489512      -26.99445882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953500
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444115 eV

  energy without entropy =       -6.72444115  energy(sigma->0) =       -6.72444115


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3263: real time      0.3264

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1777872E-05  (-0.1236536E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.65329E-03    rms(broyden)= 0.65246E-03
  rms(prec ) = 0.72327E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7747
  2.7747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464046
  -Hartree energ DENC   =       -28.38045013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680589
  PAW double counting   =        26.93466101      -26.99422435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956223
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444293 eV

  energy without entropy =       -6.72444293  energy(sigma->0) =       -6.72444293


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3220: real time      0.3221

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2095295E-05  (-0.1087407E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.49885E-04    rms(broyden)= 0.49186E-04
  rms(prec ) = 0.74950E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8421
  1.0411  2.6431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464046
  -Hartree energ DENC   =       -28.38051652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681421
  PAW double counting   =        26.93449837      -26.99406236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950562
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444502 eV

  energy without entropy =       -6.72444502  energy(sigma->0) =       -6.72444502


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1280: real time      0.1281

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4983524E-06  (-0.8249827E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464046
  -Hartree energ DENC   =       -28.38050612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681239
  PAW double counting   =        26.93447746      -26.99404134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951479
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444552 eV

  energy without entropy =       -6.72444552  energy(sigma->0) =       -6.72444552


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3641     alpha+bet : -0.0552

 val. band max:      -10.5547573965   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1593455040   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3954118925
 Fermi energy:       -10.4752621928

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1593      0.00000
      3       0.5271      0.00000
      4       0.9787      0.00000
      5       0.9895      0.00000
      6       1.3648      0.00000
      7       1.3835      0.00000
      8       1.3925      0.00000
      9       1.9644      0.00000
     10       2.2939      0.00000
     11       2.3044      0.00000
     12       2.7170      0.00000
     13       2.7385      0.00000
     14       2.7775      0.00000
     15       2.8617      0.00000
     16       2.8811      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.004  -0.010
 -4.041  -6.881   0.003   0.008  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.004   0.008   0.001  -0.333  -0.008
 -0.010  -0.020  -0.003  -0.008  -0.315
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.060  -0.161   0.395
 -0.392   0.052   0.008   0.021  -0.052
 -0.060   0.008   0.001   0.003  -0.008
 -0.161   0.021   0.003   0.009  -0.021
  0.395  -0.052  -0.008  -0.021   0.053


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1331: real time      0.1331
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0967: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.61152    -2.32682     0.12995    -2.63791     1.07149    -7.01622
  Hartree    10.53202     8.79850     9.04997    -0.26539     0.10781    -0.70592
  E(xc)      -5.93931    -6.11560    -6.09003    -0.02756     0.01120    -0.07331
  Local     -27.39828   -16.42536   -18.01700     1.69958    -0.69036     4.52052
  n-local    -6.62421    -5.69758    -5.83209     0.14491    -0.05884     0.38540
  augment     0.21922     0.29954     0.28792     0.01255    -0.00509     0.03341
  Kinetic    15.75162    21.45716    20.62948     0.89203    -0.36234     2.37275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.16233    -0.00043     0.16794    -0.18179     0.07387    -0.48337
  in kB       1.86226    -0.00068     0.26907    -0.29127     0.11835    -0.77445
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.864      -0.001       0.283      -0.292       0.118      -0.769

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.197E+02 -.301E+01 -.801E+01   -.269E+02 0.411E+01 0.109E+02   0.533E+01 -.813E+00 -.216E+01   -.391E-05 0.105E-05 -.230E-04
   -.197E+02 0.301E+01 0.801E+01   0.269E+02 -.411E+01 -.109E+02   -.533E+01 0.813E+00 0.216E+01   0.391E-05 -.105E-05 0.230E-04
 -----------------------------------------------------------------------------------------------
   0.537E-09 -.762E-10 -.183E-09   0.000E+00 0.000E+00 0.000E+00   0.591E-10 -.420E-11 -.222E-10   -.370E-09 0.678E-10 0.142E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67893      5.04903      5.13041        -1.866166      0.284966      0.758004
      5.32107      4.95097      4.86959         1.866166     -0.284966     -0.758004
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444552 eV

  energy  without entropy=       -6.72444552  energy(sigma->0) =       -6.72444552
 d Force = 0.1719030E-06[ 0.691E-04,-0.687E-04]  d Energy =-0.1330962E-05 0.150E-05
 d Force = 0.2502934E-05[ 0.998E-03,-0.993E-03]  d Ewald  = 0.2503061E-05-0.127E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1355: real time      0.1355


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.004483
  kin. lattice  EKIN_LAT=         0.000000  (temperature   52.02 K)
  nose potential ES     =        -0.031739
  nose kinetic   EPS    =         0.028585
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723118 eV

  maximum distance moved by ions :      0.31E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7752: real time      1.7772


--------------------------------------- Ionic step      104  -------------------------------------------




--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1030
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3400: real time      0.3402

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3931511E-05  (-0.4006503E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.90894E-03    rms(broyden)= 0.90162E-03
  rms(prec ) = 0.99517E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463818
  -Hartree energ DENC   =       -28.38049345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681218
  PAW double counting   =        26.93443321      -26.99399700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952064
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444109 eV

  energy without entropy =       -6.72444109  energy(sigma->0) =       -6.72444109


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1172: real time      0.1173
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3407: real time      0.3408

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1263204E-05  (-0.9875058E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.59145E-03    rms(broyden)= 0.59068E-03
  rms(prec ) = 0.65614E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7644
  2.7644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463818
  -Hartree energ DENC   =       -28.38042753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680293
  PAW double counting   =        26.93422757      -26.99379067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957926
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444235 eV

  energy without entropy =       -6.72444235  energy(sigma->0) =       -6.72444235


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0514
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1141: real time      0.1142
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3398: real time      0.3399

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1972964E-05  (-0.8238337E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.44502E-04    rms(broyden)= 0.43854E-04
  rms(prec ) = 0.72136E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8404
  1.0373  2.6436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463818
  -Hartree energ DENC   =       -28.38050809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681367
  PAW double counting   =        26.93398267      -26.99354660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951059
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444433 eV

  energy without entropy =       -6.72444433  energy(sigma->0) =       -6.72444433


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1262: real time      0.1263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5988780E-06  (-0.6907150E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463818
  -Hartree energ DENC   =       -28.38050354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681264
  PAW double counting   =        26.93397477      -26.99353863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951479
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444493 eV

  energy without entropy =       -6.72444493  energy(sigma->0) =       -6.72444493


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3678     alpha+bet : -0.0552

 val. band max:      -10.5547573931   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1625464818   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3922109113
 Fermi energy:       -10.4752827767

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1625      0.00000
      3       0.5263      0.00000
      4       0.9775      0.00000
      5       0.9897      0.00000
      6       1.3595      0.00000
      7       1.3793      0.00000
      8       1.3898      0.00000
      9       1.9554      0.00000
     10       2.2893      0.00000
     11       2.3031      0.00000
     12       2.7124      0.00000
     13       2.7366      0.00000
     14       2.7786      0.00000
     15       2.8556      0.00000
     16       2.8776      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.004  -0.010
 -4.041  -6.881   0.003   0.008  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.004   0.008   0.001  -0.332  -0.009
 -0.010  -0.020  -0.003  -0.009  -0.315
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.060  -0.164   0.394
 -0.392   0.052   0.008   0.022  -0.052
 -0.060   0.008   0.001   0.003  -0.008
 -0.164   0.022   0.003   0.009  -0.022
  0.394  -0.052  -0.008  -0.022   0.052


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1481: real time      0.1481
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0866: real time      0.0866
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0990: real time      0.0991
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.48578    -2.32978     0.25864    -2.61869     1.09131    -7.14623
  Hartree    10.51916     8.79820     9.06314    -0.26346     0.10980    -0.71900
  E(xc)      -5.94062    -6.11563    -6.08869    -0.02736     0.01140    -0.07467
  Local     -27.31682   -16.42344   -18.10038     1.68720    -0.70313     4.60428
  n-local    -6.61733    -5.69742    -5.83913     0.14385    -0.05993     0.39254
  augment     0.21983     0.29955     0.28730     0.01246    -0.00519     0.03403
  Kinetic    15.79398    21.45816    20.58613     0.88553    -0.36904     2.41671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.15371    -0.00063     0.17676    -0.18047     0.07524    -0.49234
  in kB       1.84845    -0.00100     0.28320    -0.28914     0.12054    -0.78881
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.850      -0.001       0.294      -0.289       0.120      -0.784

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.197E+02 -.300E+01 -.819E+01   -.268E+02 0.410E+01 0.112E+02   0.531E+01 -.810E+00 -.221E+01   -.226E-05 0.968E-06 -.181E-04
   -.197E+02 0.300E+01 0.819E+01   0.268E+02 -.410E+01 -.112E+02   -.531E+01 0.810E+00 0.221E+01   0.226E-05 -.968E-06 0.181E-04
 -----------------------------------------------------------------------------------------------
   -.236E-09 -.222E-10 0.128E-09   0.000E+00 0.000E+00 0.000E+00   -.295E-10 -.963E-11 0.208E-10   0.189E-09 0.254E-10 -.998E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68009      5.04885      5.13331        -1.859395      0.283923      0.774863
      5.31991      4.95115      4.86669         1.859395     -0.283923     -0.774863
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444493 eV

  energy  without entropy=       -6.72444493  energy(sigma->0) =       -6.72444493
 d Force = 0.4749575E-07[ 0.570E-04,-0.569E-04]  d Energy =-0.5948162E-06 0.642E-06
 d Force = 0.2277731E-05[ 0.824E-03,-0.820E-03]  d Ewald  = 0.2277827E-05-0.966E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1429: real time      0.1430


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.003728
  kin. lattice  EKIN_LAT=         0.000000  (temperature   43.27 K)
  nose potential ES     =        -0.026988
  nose kinetic   EPS    =         0.024580
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723124 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0902: real time      0.0902
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0112: real time      0.0112
     LOOP+:  cpu time      1.8415: real time      1.8431


--------------------------------------- Ionic step      105  -------------------------------------------




--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0695
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0318: real time      0.0318
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1188: real time      0.1189
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3654: real time      0.3657

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2596841E-05  (-0.3357034E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.83303E-03    rms(broyden)= 0.82629E-03
  rms(prec ) = 0.91218E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463609
  -Hartree energ DENC   =       -28.38049572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681257
  PAW double counting   =        26.93393463      -26.99349840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951732
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444173 eV

  energy without entropy =       -6.72444173  energy(sigma->0) =       -6.72444173


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0519: real time      0.0520
    SETDIJ:  cpu time      0.0474: real time      0.0475
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1069: real time      0.1069
    MIXING:  cpu time      0.0965: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3297: real time      0.3299

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1077427E-05  (-0.8116649E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.54091E-03    rms(broyden)= 0.54022E-03
  rms(prec ) = 0.59996E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7614
  2.7614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463609
  -Hartree energ DENC   =       -28.38045906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680699
  PAW double counting   =        26.93381928      -26.99338260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954993
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444281 eV

  energy without entropy =       -6.72444281  energy(sigma->0) =       -6.72444281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1085: real time      0.1085
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3325: real time      0.3326

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1731536E-05  (-0.6880738E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.40309E-04    rms(broyden)= 0.39717E-04
  rms(prec ) = 0.66822E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8404
  1.0373  2.6435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463609
  -Hartree energ DENC   =       -28.38049947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681245
  PAW double counting   =        26.93346507      -26.99302890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951621
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444454 eV

  energy without entropy =       -6.72444454  energy(sigma->0) =       -6.72444454


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1264: real time      0.1265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5619532E-06  (-0.5587033E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463609
  -Hartree energ DENC   =       -28.38049916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681207
  PAW double counting   =        26.93346894      -26.99303274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951673
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444510 eV

  energy without entropy =       -6.72444510  energy(sigma->0) =       -6.72444510


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3685     alpha+bet : -0.0552

 val. band max:      -10.5547583633   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1632137780   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3915445853
 Fermi energy:       -10.4752857371

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1632      0.00000
      3       0.5264      0.00000
      4       0.9772      0.00000
      5       0.9891      0.00000
      6       1.3577      0.00000
      7       1.3788      0.00000
      8       1.3895      0.00000
      9       1.9545      0.00000
     10       2.2886      0.00000
     11       2.3025      0.00000
     12       2.7130      0.00000
     13       2.7362      0.00000
     14       2.7771      0.00000
     15       2.8537      0.00000
     16       2.8772      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.004  -0.010
 -4.041  -6.881   0.003   0.009  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.004   0.009   0.001  -0.332  -0.009
 -0.010  -0.020  -0.003  -0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.060  -0.167   0.392
 -0.392   0.052   0.008   0.022  -0.052
 -0.060   0.008   0.001   0.003  -0.008
 -0.167   0.022   0.003   0.009  -0.022
  0.392  -0.052  -0.008  -0.022   0.052


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1527: real time      0.1528
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0857: real time      0.0857
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.36867    -2.33254     0.37850    -2.60080     1.10914    -7.26323
  Hartree    10.50717     8.79792     9.07541    -0.26166     0.11160    -0.73077
  E(xc)      -5.94184    -6.11566    -6.08745    -0.02718     0.01159    -0.07589
  Local     -27.24096   -16.42166   -18.17802     1.67567    -0.71462     4.67966
  n-local    -6.61092    -5.69727    -5.84569     0.14287    -0.06091     0.39896
  augment     0.22039     0.29956     0.28671     0.01238    -0.00527     0.03459
  Kinetic    15.83342    21.45909    20.54576     0.87948    -0.37507     2.45627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.14568    -0.00081     0.18497    -0.17923     0.07647    -0.50041
  in kB       1.83558    -0.00130     0.29636    -0.28716     0.12251    -0.80175
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.837      -0.001       0.306      -0.287       0.122      -0.798

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.196E+02 -.299E+01 -.835E+01   -.267E+02 0.408E+01 0.114E+02   0.529E+01 -.808E+00 -.226E+01   -.229E-05 0.101E-05 -.157E-04
   -.196E+02 0.299E+01 0.835E+01   0.267E+02 -.408E+01 -.114E+02   -.529E+01 0.808E+00 0.226E+01   0.229E-05 -.101E-05 0.157E-04
 -----------------------------------------------------------------------------------------------
   0.254E-10 0.258E-10 0.177E-10   0.000E+00 0.000E+00 0.000E+00   0.518E-11 0.103E-10 0.720E-11   -.271E-10 -.345E-10 -.201E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68118      5.04868      5.13596        -1.853069      0.282949      0.790239
      5.31882      4.95132      4.86404         1.853069     -0.282949     -0.790239
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444510 eV

  energy  without entropy=       -6.72444510  energy(sigma->0) =       -6.72444510
 d Force = 0.1798462E-07[ 0.478E-04,-0.477E-04]  d Energy = 0.1751964E-06-0.157E-06
 d Force = 0.2084367E-05[ 0.691E-03,-0.687E-03]  d Ewald  = 0.2094276E-05-0.991E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1402: real time      0.1403


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.003145
  kin. lattice  EKIN_LAT=         0.000000  (temperature   36.50 K)
  nose potential ES     =        -0.022600
  nose kinetic   EPS    =         0.020771
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723129 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0899: real time      0.0899
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      1.8500: real time      1.8523


--------------------------------------- Ionic step      106  -------------------------------------------




--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0698
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1126: real time      0.1126
    MIXING:  cpu time      0.0966: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3572: real time      0.3573

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2042845E-05  (-0.2853175E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.76829E-03    rms(broyden)= 0.76204E-03
  rms(prec ) = 0.84114E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463417
  -Hartree energ DENC   =       -28.38049578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681245
  PAW double counting   =        26.93344093      -26.99300470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951600
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444250 eV

  energy without entropy =       -6.72444250  energy(sigma->0) =       -6.72444250


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9108349E-06  (-0.6820175E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463417
  -Hartree energ DENC   =       -28.38045152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680587
  PAW double counting   =        26.93329064      -26.99285392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444341 eV

  energy without entropy =       -6.72444341  energy(sigma->0) =       -6.72444341


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3683     alpha+bet : -0.0552

 val. band max:      -10.5547775351   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1629931315   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3917844037
 Fermi energy:       -10.4752981955

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1630      0.00000
      3       0.5265      0.00000
      4       0.9774      0.00000
      5       0.9886      0.00000
      6       1.3568      0.00000
      7       1.3800      0.00000
      8       1.3897      0.00000
      9       1.9560      0.00000
     10       2.2892      0.00000
     11       2.3024      0.00000
     12       2.7147      0.00000
     13       2.7362      0.00000
     14       2.7756      0.00000
     15       2.8524      0.00000
     16       2.8784      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.004  -0.010
 -4.041  -6.881   0.003   0.009  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.004   0.009   0.001  -0.332  -0.009
 -0.010  -0.020  -0.003  -0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393  -0.060  -0.171   0.391
 -0.393   0.052   0.008   0.023  -0.052
 -0.060   0.008   0.001   0.003  -0.008
 -0.171   0.023   0.003   0.010  -0.022
  0.391  -0.052  -0.008  -0.022   0.052


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1409: real time      0.1410
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0956: real time      0.0957
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.25905    -2.33512     0.49070    -2.58405     1.12531    -7.36937
  Hartree    10.49584     8.79765     9.08701    -0.25996     0.11324    -0.74155
  E(xc)      -5.94315    -6.11568    -6.08610    -0.02697     0.01178    -0.07717
  Local     -27.16977   -16.41997   -18.25091     1.66485    -0.72507     4.74822
  n-local    -6.60490    -5.69713    -5.85185     0.14194    -0.06180     0.40482
  augment     0.22091     0.29957     0.28617     0.01231    -0.00535     0.03509
  Kinetic    15.87076    21.45999    20.50753     0.87375    -0.38060     2.49255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.13851    -0.00094     0.19230    -0.17813     0.07752    -0.50741
  in kB       1.82409    -0.00151     0.30810    -0.28540     0.12420    -0.81296
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.825      -0.001       0.316      -0.286       0.124      -0.810

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.195E+02 -.298E+01 -.850E+01   -.266E+02 0.407E+01 0.116E+02   0.527E+01 -.805E+00 -.230E+01   -.621E-04 0.995E-05 -.132E-03
   -.195E+02 0.298E+01 0.850E+01   0.266E+02 -.407E+01 -.116E+02   -.527E+01 0.805E+00 0.230E+01   0.621E-04 -.995E-05 0.132E-03
 -----------------------------------------------------------------------------------------------
   -.383E-09 -.284E-09 -.141E-09   0.000E+00 0.000E+00 0.000E+00   -.645E-10 -.750E-10 -.410E-10   0.329E-09 0.234E-09 0.145E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68221      5.04853      5.13839        -1.847523      0.282095      0.803419
      5.31779      4.95147      4.86161         1.847523     -0.282095     -0.803419
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444341 eV

  energy  without entropy=       -6.72444341  energy(sigma->0) =       -6.72444341
 d Force =-0.2726747E-05[ 0.351E-04,-0.406E-04]  d Energy =-0.1693963E-05-0.103E-05
 d Force = 0.1919094E-05[ 0.587E-03,-0.584E-03]  d Ewald  = 0.1919151E-05-0.571E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1370


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.002689
  kin. lattice  EKIN_LAT=         0.000000  (temperature   31.21 K)
  nose potential ES     =        -0.018586
  nose kinetic   EPS    =         0.017206
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723134 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0865: real time      0.0865
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0099
     LOOP+:  cpu time      1.1528: real time      1.1548


--------------------------------------- Ionic step      107  -------------------------------------------




--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1097: real time      0.1097
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3483: real time      0.3484

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1113600E-05  (-0.2473605E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.69807E-03    rms(broyden)= 0.69132E-03
  rms(prec ) = 0.77599E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463240
  -Hartree energ DENC   =       -28.38050076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681411
  PAW double counting   =        26.93298797      -26.99255179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444138 eV

  energy without entropy =       -6.72444138  energy(sigma->0) =       -6.72444138


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0518
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1115
    MIXING:  cpu time      0.0968: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3350: real time      0.3351

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1065291E-05  (-0.5875638E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.45400E-03    rms(broyden)= 0.45333E-03
  rms(prec ) = 0.51386E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7746
  2.7746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463240
  -Hartree energ DENC   =       -28.38046966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680928
  PAW double counting   =        26.93270024      -26.99226383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953731
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444245 eV

  energy without entropy =       -6.72444245  energy(sigma->0) =       -6.72444245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1122: real time      0.1122
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3358: real time      0.3358

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1356882E-05  (-0.5614817E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.38636E-04    rms(broyden)= 0.38139E-04
  rms(prec ) = 0.68900E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8461
  1.0338  2.6583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463240
  -Hartree energ DENC   =       -28.38050687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681426
  PAW double counting   =        26.93253221      -26.99209600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950624
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444381 eV

  energy without entropy =       -6.72444381  energy(sigma->0) =       -6.72444381


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0274: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1267: real time      0.1271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6598843E-06  (-0.5868017E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463240
  -Hartree energ DENC   =       -28.38050445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681352
  PAW double counting   =        26.93253195      -26.99209571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950860
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444447 eV

  energy without entropy =       -6.72444447  energy(sigma->0) =       -6.72444447


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3697     alpha+bet : -0.0552

 val. band max:      -10.5547543020   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1643450310   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3904092710
 Fermi energy:       -10.4752935248

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1643      0.00000
      3       0.5260      0.00000
      4       0.9767      0.00000
      5       0.9896      0.00000
      6       1.3569      0.00000
      7       1.3763      0.00000
      8       1.3886      0.00000
      9       1.9520      0.00000
     10       2.2869      0.00000
     11       2.3016      0.00000
     12       2.7111      0.00000
     13       2.7356      0.00000
     14       2.7780      0.00000
     15       2.8524      0.00000
     16       2.8752      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.004  -0.010
 -4.041  -6.881   0.003   0.009  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.004   0.009   0.001  -0.332  -0.009
 -0.010  -0.020  -0.003  -0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.060  -0.173   0.390
 -0.392   0.052   0.008   0.023  -0.052
 -0.060   0.008   0.001   0.003  -0.008
 -0.173   0.023   0.003   0.010  -0.023
  0.390  -0.052  -0.008  -0.023   0.051


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1489: real time      0.1489
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0848: real time      0.0849
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0983: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.15594    -2.33755     0.59624    -2.56829     1.14008    -7.46633
  Hartree    10.48540     8.79741     9.09769    -0.25839     0.11471    -0.75120
  E(xc)      -5.94405    -6.11571    -6.08518    -0.02684     0.01191    -0.07801
  Local     -27.10315   -16.41841   -18.31908     1.65473    -0.73455     4.81052
  n-local    -6.59928    -5.69699    -5.85760     0.14108    -0.06261     0.41011
  augment     0.22141     0.29959     0.28566     0.01223    -0.00542     0.03555
  Kinetic    15.90508    21.46077    20.47241     0.86849    -0.38553     2.52495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.13109    -0.00115     0.19989    -0.17699     0.07860    -0.51442
  in kB       1.81221    -0.00185     0.32025    -0.28357     0.12593    -0.82419
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.813      -0.002       0.327      -0.284       0.125      -0.821

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.195E+02 -.297E+01 -.864E+01   -.266E+02 0.406E+01 0.118E+02   0.526E+01 -.802E+00 -.233E+01   0.745E-06 0.654E-06 -.125E-04
   -.195E+02 0.297E+01 0.864E+01   0.266E+02 -.406E+01 -.118E+02   -.526E+01 0.802E+00 0.233E+01   -.745E-06 -.654E-06 0.125E-04
 -----------------------------------------------------------------------------------------------
   -.497E-12 0.623E-10 0.254E-10   0.000E+00 0.000E+00 0.000E+00   0.503E-11 0.211E-10 0.173E-10   -.504E-11 -.684E-10 -.249E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68317      5.04838      5.14064        -1.841524      0.281171      0.817440
      5.31683      4.95162      4.85936         1.841524     -0.281171     -0.817440
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444447 eV

  energy  without entropy=       -6.72444447  energy(sigma->0) =       -6.72444447
 d Force =-0.2539931E-05[ 0.349E-04,-0.400E-04]  d Energy = 0.1057622E-05-0.360E-05
 d Force = 0.1776735E-05[ 0.506E-03,-0.502E-03]  d Ewald  = 0.1766949E-05 0.979E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1402: real time      0.1403


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.002334
  kin. lattice  EKIN_LAT=         0.000000  (temperature   27.08 K)
  nose potential ES     =        -0.014953
  nose kinetic   EPS    =         0.013923
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723141 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0873: real time      0.0873
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.8317: real time      1.8338


--------------------------------------- Ionic step      108  -------------------------------------------




--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0696
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1072: real time      0.1072
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3532: real time      0.3533

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7044788E-06  (-0.2149632E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.66595E-03    rms(broyden)= 0.66051E-03
  rms(prec ) = 0.72881E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463074
  -Hartree energ DENC   =       -28.38049254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681205
  PAW double counting   =        26.93250080      -26.99206449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951609
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444310 eV

  energy without entropy =       -6.72444310  energy(sigma->0) =       -6.72444310


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0486: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6771254E-06  (-0.5296294E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463074
  -Hartree energ DENC   =       -28.38046471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680792
  PAW double counting   =        26.93235765      -26.99192102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954079
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444378 eV

  energy without entropy =       -6.72444378  energy(sigma->0) =       -6.72444378


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3693     alpha+bet : -0.0552

 val. band max:      -10.5547703966   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1638638598   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3909065368
 Fermi energy:       -10.4752964675

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1639      0.00000
      3       0.5264      0.00000
      4       0.9770      0.00000
      5       0.9883      0.00000
      6       1.3556      0.00000
      7       1.3787      0.00000
      8       1.3892      0.00000
      9       1.9546      0.00000
     10       2.2881      0.00000
     11       2.3016      0.00000
     12       2.7144      0.00000
     13       2.7356      0.00000
     14       2.7747      0.00000
     15       2.8510      0.00000
     16       2.8774      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.004  -0.010
 -4.041  -6.881   0.003   0.009  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.004   0.009   0.001  -0.332  -0.009
 -0.010  -0.020  -0.003  -0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.059  -0.176   0.389
 -0.392   0.052   0.008   0.023  -0.051
 -0.059   0.008   0.001   0.004  -0.008
 -0.176   0.023   0.004   0.010  -0.023
  0.389  -0.051  -0.008  -0.023   0.051


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1383: real time      0.1383
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0977: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.05825    -2.33985     0.69622    -2.55337     1.15370    -7.55573
  Hartree    10.47531     8.79717     9.10803    -0.25687     0.11609    -0.76028
  E(xc)      -5.94522    -6.11573    -6.08398    -0.02666     0.01208    -0.07909
  Local     -27.03971   -16.41692   -18.38402     1.64509    -0.74335     4.86825
  n-local    -6.59391    -5.69686    -5.86309     0.14026    -0.06336     0.41505
  augment     0.22188     0.29960     0.28518     0.01216    -0.00548     0.03598
  Kinetic    15.93834    21.46157    20.43837     0.86339    -0.39019     2.55550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.12468    -0.00128     0.20645    -0.17600     0.07949    -0.52032
  in kB       1.80194    -0.00204     0.33077    -0.28199     0.12735    -0.83364
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.803      -0.002       0.337      -0.282       0.127      -0.831

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E+02 -.296E+01 -.877E+01   -.265E+02 0.404E+01 0.120E+02   0.524E+01 -.800E+00 -.237E+01   -.526E-04 0.871E-05 -.112E-03
   -.194E+02 0.296E+01 0.877E+01   0.265E+02 -.404E+01 -.120E+02   -.524E+01 0.800E+00 0.237E+01   0.526E-04 -.871E-05 0.112E-03
 -----------------------------------------------------------------------------------------------
   -.241E-09 -.723E-10 -.128E-09   0.000E+00 0.000E+00 0.000E+00   -.412E-10 -.267E-10 -.284E-10   0.229E-09 0.637E-10 0.159E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68409      5.04824      5.14274        -1.836559      0.280406      0.828808
      5.31591      4.95176      4.85726         1.836559     -0.280406     -0.828808
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444378 eV

  energy  without entropy=       -6.72444378  energy(sigma->0) =       -6.72444378
 d Force =-0.2086318E-05[ 0.264E-04,-0.306E-04]  d Energy =-0.6872377E-06-0.140E-05
 d Force = 0.1657769E-05[ 0.443E-03,-0.439E-03]  d Ewald  = 0.1657806E-05-0.363E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1382: real time      0.1382


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.002056
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.85 K)
  nose potential ES     =        -0.011706
  nose kinetic   EPS    =         0.010950
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723144 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0848: real time      0.0848
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1483: real time      1.1498


--------------------------------------- Ionic step      109  -------------------------------------------




--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1057: real time      0.1058
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3467

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6784986E-06  (-0.1920345E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.61422E-03    rms(broyden)= 0.60821E-03
  rms(prec ) = 0.68269E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462919
  -Hartree energ DENC   =       -28.38050012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681386
  PAW double counting   =        26.93208843      -26.99165219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950801
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444242 eV

  energy without entropy =       -6.72444242  energy(sigma->0) =       -6.72444242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6797880E-06  (-0.4485546E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462919
  -Hartree energ DENC   =       -28.38050759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681509
  PAW double counting   =        26.93189172      -26.99145548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950246
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444310 eV

  energy without entropy =       -6.72444310  energy(sigma->0) =       -6.72444310


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3691     alpha+bet : -0.0552

 val. band max:      -10.5547512318   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1637272208   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3910240110
 Fermi energy:       -10.4752833912

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1637      0.00000
      3       0.5262      0.00000
      4       0.9771      0.00000
      5       0.9897      0.00000
      6       1.3573      0.00000
      7       1.3774      0.00000
      8       1.3891      0.00000
      9       1.9541      0.00000
     10       2.2879      0.00000
     11       2.3013      0.00000
     12       2.7129      0.00000
     13       2.7360      0.00000
     14       2.7771      0.00000
     15       2.8524      0.00000
     16       2.8764      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.005  -0.010
 -4.041  -6.881   0.003   0.009  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.005   0.009   0.001  -0.332  -0.009
 -0.010  -0.020  -0.003  -0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.059  -0.178   0.388
 -0.392   0.052   0.008   0.024  -0.051
 -0.059   0.008   0.001   0.004  -0.008
 -0.178   0.024   0.004   0.011  -0.023
  0.388  -0.051  -0.008  -0.023   0.051


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1391: real time      0.1391
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.96520    -2.34204     0.79146    -2.53915     1.16634    -7.63873
  Hartree    10.46577     8.79694     9.11779    -0.25544     0.11737    -0.76863
  E(xc)      -5.94619    -6.11576    -6.08301    -0.02651     0.01221    -0.07995
  Local     -26.97941   -16.41550   -18.44573     1.63592    -0.75150     4.92173
  n-local    -6.58882    -5.69674    -5.86830     0.13948    -0.06405     0.41960
  augment     0.22232     0.29961     0.28472     0.01210    -0.00555     0.03637
  Kinetic    15.96973    21.46230    20.40625     0.85857    -0.39446     2.58358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.11835    -0.00144     0.21292    -0.17503     0.08036    -0.52602
  in kB       1.79180    -0.00231     0.34114    -0.28043     0.12875    -0.84278
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.793      -0.002       0.346      -0.281       0.128      -0.840

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E+02 -.296E+01 -.889E+01   -.264E+02 0.403E+01 0.121E+02   0.523E+01 -.798E+00 -.240E+01   -.501E-04 0.862E-05 -.126E-03
   -.194E+02 0.296E+01 0.889E+01   0.264E+02 -.403E+01 -.121E+02   -.523E+01 0.798E+00 0.240E+01   0.501E-04 -.862E-05 0.126E-03
 -----------------------------------------------------------------------------------------------
   -.516E-10 -.976E-10 0.643E-11   0.000E+00 0.000E+00 0.000E+00   -.148E-10 -.121E-10 -.564E-11   0.492E-10 0.758E-10 -.267E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68497      5.04810      5.14471        -1.831454      0.279617      0.840308
      5.31503      4.95190      4.85529         1.831454     -0.279617     -0.840308
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444310 eV

  energy  without entropy=       -6.72444310  energy(sigma->0) =       -6.72444310
 d Force =-0.3801887E-05[ 0.234E-04,-0.310E-04]  d Energy =-0.6758360E-06-0.313E-05
 d Force = 0.1556126E-05[ 0.393E-03,-0.390E-03]  d Ewald  = 0.1556158E-05-0.321E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1396: real time      0.1396


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001837
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.31 K)
  nose potential ES     =        -0.008851
  nose kinetic   EPS    =         0.008309
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723149 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0847: real time      0.0847
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1436: real time      1.1452


--------------------------------------- Ionic step      110  -------------------------------------------




--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0695
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1052: real time      0.1052
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3464: real time      0.3468

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6249872E-06  (-0.1729235E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.58115E-03    rms(broyden)= 0.57542E-03
  rms(prec ) = 0.64780E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462772
  -Hartree energ DENC   =       -28.38050111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681432
  PAW double counting   =        26.93165257      -26.99121627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950545
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444180 eV

  energy without entropy =       -6.72444180  energy(sigma->0) =       -6.72444180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6917937E-06  (-0.4189749E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462772
  -Hartree energ DENC   =       -28.38047764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681053
  PAW double counting   =        26.93145338      -26.99101692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952599
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444249 eV

  energy without entropy =       -6.72444249  energy(sigma->0) =       -6.72444249


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3698     alpha+bet : -0.0552

 val. band max:      -10.5547629933   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1644091075   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3903538858
 Fermi energy:       -10.4753037790

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1644      0.00000
      3       0.5258      0.00000
      4       0.9768      0.00000
      5       0.9905      0.00000
      6       1.3573      0.00000
      7       1.3756      0.00000
      8       1.3885      0.00000
      9       1.9520      0.00000
     10       2.2867      0.00000
     11       2.3009      0.00000
     12       2.7109      0.00000
     13       2.7357      0.00000
     14       2.7786      0.00000
     15       2.8520      0.00000
     16       2.8750      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.005  -0.010
 -4.041  -6.881   0.003   0.009  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.005   0.009   0.001  -0.332  -0.009
 -0.010  -0.020  -0.003  -0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.059  -0.181   0.387
 -0.392   0.052   0.008   0.024  -0.051
 -0.059   0.008   0.001   0.004  -0.008
 -0.181   0.024   0.004   0.011  -0.024
  0.387  -0.051  -0.008  -0.024   0.050


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.87597    -2.34414     0.88279    -2.52551     1.17817    -7.71641
  Hartree    10.45664     8.79673     9.12713    -0.25407     0.11856    -0.77645
  E(xc)      -5.94710    -6.11578    -6.08206    -0.02637     0.01233    -0.08075
  Local     -26.92162   -16.41414   -18.50489     1.62714    -0.75912     4.97178
  n-local    -6.58394    -5.69663    -5.87330     0.13873    -0.06470     0.42387
  augment     0.22275     0.29962     0.28429     0.01203    -0.00560     0.03674
  Kinetic    15.99978    21.46301    20.37550     0.85396    -0.39846     2.60985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.11223    -0.00158     0.21921    -0.17409     0.08117    -0.53138
  in kB       1.78199    -0.00254     0.35122    -0.27892     0.13006    -0.85136
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.783      -0.003       0.356      -0.279       0.130      -0.849

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+02 -.295E+01 -.901E+01   -.263E+02 0.402E+01 0.123E+02   0.521E+01 -.796E+00 -.243E+01   -.527E-04 0.899E-05 -.115E-03
   -.193E+02 0.295E+01 0.901E+01   0.263E+02 -.402E+01 -.123E+02   -.521E+01 0.796E+00 0.243E+01   0.527E-04 -.899E-05 0.115E-03
 -----------------------------------------------------------------------------------------------
   0.482E-10 -.910E-10 -.103E-09   0.000E+00 0.000E+00 0.000E+00   0.126E-11 -.162E-10 -.125E-10   -.193E-10 0.560E-10 0.118E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68581      5.04797      5.14657        -1.826554      0.278861      0.851187
      5.31419      4.95203      4.85343         1.826554     -0.278861     -0.851187
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444249 eV

  energy  without entropy=       -6.72444249  energy(sigma->0) =       -6.72444249
 d Force =-0.3415855E-05[ 0.211E-04,-0.279E-04]  d Energy =-0.6129815E-06-0.280E-05
 d Force = 0.1471226E-05[ 0.354E-03,-0.351E-03]  d Ewald  = 0.1471253E-05-0.265E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1370: real time      0.1370


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.001666
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.34 K)
  nose potential ES     =        -0.006391
  nose kinetic   EPS    =         0.006015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723153 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1356: real time      1.1375


--------------------------------------- Ionic step      111  -------------------------------------------




--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1906413E-06  (-0.1581441E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.55490E-03    rms(broyden)= 0.54937E-03
  rms(prec ) = 0.61905E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462631
  -Hartree energ DENC   =       -28.38050357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681502
  PAW double counting   =        26.93131554      -26.99087925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950209
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444161 eV

  energy without entropy =       -6.72444161  energy(sigma->0) =       -6.72444161


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6792126E-06  (-0.3804511E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462631
  -Hartree energ DENC   =       -28.38046564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680912
  PAW double counting   =        26.93107442      -26.99063789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953504
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444229 eV

  energy without entropy =       -6.72444229  energy(sigma->0) =       -6.72444229


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3705     alpha+bet : -0.0552

 val. band max:      -10.5547675187   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1650953301   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3896721886
 Fermi energy:       -10.4753135344

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1651      0.00000
      3       0.5256      0.00000
      4       0.9765      0.00000
      5       0.9906      0.00000
      6       1.3566      0.00000
      7       1.3744      0.00000
      8       1.3880      0.00000
      9       1.9506      0.00000
     10       2.2857      0.00000
     11       2.3005      0.00000
     12       2.7100      0.00000
     13       2.7353      0.00000
     14       2.7786      0.00000
     15       2.8511      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
 -2.344  -4.041   0.002   0.005  -0.010
 -4.041  -6.881   0.003   0.009  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.005   0.009   0.001  -0.332  -0.009
 -0.010  -0.020  -0.003  -0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.059  -0.183   0.386
 -0.392   0.052   0.008   0.024  -0.051
 -0.059   0.008   0.001   0.004  -0.008
 -0.183   0.024   0.004   0.011  -0.024
  0.386  -0.051  -0.008  -0.024   0.050


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1346
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.78981    -2.34617     0.97099    -2.51234     1.18933    -7.78971
  Hartree    10.44783     8.79653     9.13616    -0.25275     0.11968    -0.78381
  E(xc)      -5.94799    -6.11580    -6.08114    -0.02623     0.01244    -0.08151
  Local     -26.86580   -16.41283   -18.56202     1.61865    -0.76631     5.01899
  n-local    -6.57923    -5.69652    -5.87812     0.13800    -0.06532     0.42789
  augment     0.22316     0.29963     0.28387     0.01197    -0.00566     0.03709
  Kinetic    16.02880    21.46369    20.34581     0.84951    -0.40223     2.63461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10631    -0.00172     0.22528    -0.17318     0.08194    -0.53645
  in kB       1.77250    -0.00275     0.36093    -0.27747     0.13129    -0.85949
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.773      -0.003       0.365      -0.278       0.131      -0.858

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+02 -.294E+01 -.912E+01   -.263E+02 0.401E+01 0.124E+02   0.520E+01 -.794E+00 -.246E+01   -.528E-04 0.892E-05 -.108E-03
   -.193E+02 0.294E+01 0.912E+01   0.263E+02 -.401E+01 -.124E+02   -.520E+01 0.794E+00 0.246E+01   0.528E-04 -.892E-05 0.108E-03
 -----------------------------------------------------------------------------------------------
   0.153E-10 -.671E-10 -.385E-10   0.000E+00 0.000E+00 0.000E+00   -.261E-11 -.114E-10 -.601E-11   -.239E-10 0.424E-10 0.209E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68662      5.04784      5.14835        -1.821812      0.278128      0.861566
      5.31338      4.95216      4.85165         1.821812     -0.278128     -0.861566
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444229 eV

  energy  without entropy=       -6.72444229  energy(sigma->0) =       -6.72444229
 d Force =-0.3102244E-05[ 0.193E-04,-0.255E-04]  d Energy =-0.2032225E-06-0.290E-05
 d Force = 0.1401125E-05[ 0.324E-03,-0.321E-03]  d Ewald  = 0.1401150E-05-0.251E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.001535
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.82 K)
  nose potential ES     =        -0.004329
  nose kinetic   EPS    =         0.004079
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723156 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1324: real time      1.1341


--------------------------------------- Ionic step      112  -------------------------------------------




--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3446: real time      0.3447

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5948536E-07  (-0.1468517E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.53498E-03    rms(broyden)= 0.52966E-03
  rms(prec ) = 0.59685E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462497
  -Hartree energ DENC   =       -28.38050505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681536
  PAW double counting   =        26.93097430      -26.99053800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949967
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444167 eV

  energy without entropy =       -6.72444167  energy(sigma->0) =       -6.72444167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6350218E-06  (-0.3536418E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462497
  -Hartree energ DENC   =       -28.38046116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680882
  PAW double counting   =        26.93071143      -26.99027486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953794
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444230 eV

  energy without entropy =       -6.72444230  energy(sigma->0) =       -6.72444230


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3709     alpha+bet : -0.0552

 val. band max:      -10.5547689699   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1654939286   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3892750412
 Fermi energy:       -10.4753172137

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1655      0.00000
      3       0.5256      0.00000
      4       0.9763      0.00000
      5       0.9903      0.00000
      6       1.3560      0.00000
      7       1.3739      0.00000
      8       1.3878      0.00000
      9       1.9501      0.00000
     10       2.2852      0.00000
     11       2.3001      0.00000
     12       2.7101      0.00000
     13       2.7350      0.00000
     14       2.7780      0.00000
     15       2.8504      0.00000
     16       2.8737      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.005  -0.010
 -4.041  -6.881   0.003   0.009  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.005   0.009   0.001  -0.332  -0.009
 -0.010  -0.020  -0.003  -0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.059  -0.185   0.385
 -0.392   0.052   0.008   0.024  -0.051
 -0.059   0.008   0.001   0.004  -0.008
 -0.185   0.024   0.004   0.012  -0.024
  0.385  -0.051  -0.008  -0.024   0.050


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.70601    -2.34814     1.05676    -2.49953     1.19994    -7.85942
  Hartree    10.43925     8.79632     9.14493    -0.25146     0.12075    -0.79082
  E(xc)      -5.94886    -6.11582    -6.08025    -0.02610     0.01255    -0.08223
  Local     -26.81152   -16.41155   -18.61758     1.61040    -0.77314     5.06390
  n-local    -6.57464    -5.69641    -5.88281     0.13730    -0.06590     0.43172
  augment     0.22356     0.29964     0.28346     0.01191    -0.00571     0.03742
  Kinetic    16.05701    21.46436    20.31692     0.84518    -0.40582     2.65816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10055    -0.00185     0.23117    -0.17230     0.08268    -0.54128
  in kB       1.76328    -0.00296     0.37037    -0.27606     0.13246    -0.86723
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.764      -0.003       0.374      -0.276       0.132      -0.865

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.293E+01 -.922E+01   -.262E+02 0.400E+01 0.126E+02   0.518E+01 -.792E+00 -.249E+01   -.518E-04 0.889E-05 -.103E-03
   -.192E+02 0.293E+01 0.922E+01   0.262E+02 -.400E+01 -.126E+02   -.518E+01 0.792E+00 0.249E+01   0.518E-04 -.889E-05 0.103E-03
 -----------------------------------------------------------------------------------------------
   0.153E-10 -.491E-10 -.163E-10   0.000E+00 0.000E+00 0.000E+00   0.437E-12 -.123E-10 -.108E-10   -.207E-10 0.299E-10 0.729E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68742      5.04772      5.15006        -1.817195      0.277415      0.871537
      5.31258      4.95228      4.84994         1.817195     -0.277415     -0.871537
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444230 eV

  energy  without entropy=       -6.72444230  energy(sigma->0) =       -6.72444230
 d Force =-0.2849939E-05[ 0.179E-04,-0.236E-04]  d Energy = 0.1529462E-07-0.287E-05
 d Force = 0.1344232E-05[ 0.300E-03,-0.298E-03]  d Ewald  = 0.1344252E-05-0.203E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1385: real time      0.1385


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.001437
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.67 K)
  nose potential ES     =        -0.002667
  nose kinetic   EPS    =         0.002512
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723160 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1350: real time      1.1366


--------------------------------------- Ionic step      113  -------------------------------------------




--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0261: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1586793E-06  (-0.1385014E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.51924E-03    rms(broyden)= 0.51408E-03
  rms(prec ) = 0.57924E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462367
  -Hartree energ DENC   =       -28.38050282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681503
  PAW double counting   =        26.93064158      -26.99020526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950045
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444182 eV

  energy without entropy =       -6.72444182  energy(sigma->0) =       -6.72444182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6057642E-06  (-0.3369685E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462367
  -Hartree energ DENC   =       -28.38045319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680771
  PAW double counting   =        26.93037226      -26.98993566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954365
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444243 eV

  energy without entropy =       -6.72444243  energy(sigma->0) =       -6.72444243


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3711     alpha+bet : -0.0552

 val. band max:      -10.5547718264   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1656520304   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3891197960
 Fermi energy:       -10.4753205902

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1657      0.00000
      3       0.5256      0.00000
      4       0.9762      0.00000
      5       0.9901      0.00000
      6       1.3556      0.00000
      7       1.3737      0.00000
      8       1.3877      0.00000
      9       1.9501      0.00000
     10       2.2850      0.00000
     11       2.2998      0.00000
     12       2.7104      0.00000
     13       2.7349      0.00000
     14       2.7774      0.00000
     15       2.8500      0.00000
     16       2.8736      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.005  -0.010
 -4.041  -6.881   0.003   0.010  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.005   0.010   0.001  -0.331  -0.009
 -0.010  -0.020  -0.003  -0.009  -0.316
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.059  -0.187   0.384
 -0.392   0.052   0.008   0.025  -0.051
 -0.059   0.008   0.001   0.004  -0.008
 -0.187   0.025   0.004   0.012  -0.024
  0.384  -0.051  -0.008  -0.024   0.050


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.62391    -2.35008     1.14079    -2.48698     1.21011    -7.92625
  Hartree    10.43085     8.79613     9.15353    -0.25019     0.12177    -0.79754
  E(xc)      -5.94971    -6.11584    -6.07938    -0.02597     0.01266    -0.08293
  Local     -26.75834   -16.41029   -18.67202     1.60232    -0.77969     5.10694
  n-local    -6.57015    -5.69630    -5.88741     0.13661    -0.06646     0.43539
  augment     0.22395     0.29965     0.28306     0.01185    -0.00576     0.03774
  Kinetic    16.08466    21.46501    20.28862     0.84093    -0.40925     2.68074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.09492    -0.00198     0.23694    -0.17144     0.08338    -0.54590
  in kB       1.75425    -0.00317     0.37963    -0.27467     0.13358    -0.87464
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.755      -0.003       0.383      -0.275       0.133      -0.873

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.292E+01 -.932E+01   -.261E+02 0.399E+01 0.127E+02   0.517E+01 -.790E+00 -.252E+01   -.523E-04 0.911E-05 -.983E-04
   -.192E+02 0.292E+01 0.932E+01   0.261E+02 -.399E+01 -.127E+02   -.517E+01 0.790E+00 0.252E+01   0.523E-04 -.911E-05 0.983E-04
 -----------------------------------------------------------------------------------------------
   0.157E-10 -.273E-10 -.142E-10   0.000E+00 0.000E+00 0.000E+00   -.175E-11 0.520E-11 -.354E-11   -.184E-10 0.166E-10 0.102E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68820      5.04760      5.15171        -1.812656      0.276714      0.881186
      5.31180      4.95240      4.84829         1.812656     -0.276714     -0.881186
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444243 eV

  energy  without entropy=       -6.72444243  energy(sigma->0) =       -6.72444243
 d Force =-0.2666576E-05[ 0.169E-04,-0.223E-04]  d Energy = 0.1294217E-06-0.280E-05
 d Force = 0.1299243E-05[ 0.283E-03,-0.281E-03]  d Ewald  = 0.1299262E-05-0.191E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1367: real time      0.1367


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.001366
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.85 K)
  nose potential ES     =        -0.001406
  nose kinetic   EPS    =         0.001320
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723163 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1331: real time      1.1345


--------------------------------------- Ionic step      114  -------------------------------------------




--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3489: real time      0.3489

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1869395E-06  (-0.1326829E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.50823E-03    rms(broyden)= 0.50315E-03
  rms(prec ) = 0.56692E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462241
  -Hartree energ DENC   =       -28.38050482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681531
  PAW double counting   =        26.93035360      -26.98991728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949766
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444201 eV

  energy without entropy =       -6.72444201  energy(sigma->0) =       -6.72444201


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5820505E-06  (-0.3210377E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462241
  -Hartree energ DENC   =       -28.38044895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680715
  PAW double counting   =        26.93006861      -26.98963200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954624
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444259 eV

  energy without entropy =       -6.72444259  energy(sigma->0) =       -6.72444259


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3711     alpha+bet : -0.0552

 val. band max:      -10.5547731194   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1656732841   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3890998353
 Fermi energy:       -10.4753215990

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1657      0.00000
      3       0.5257      0.00000
      4       0.9762      0.00000
      5       0.9899      0.00000
      6       1.3555      0.00000
      7       1.3737      0.00000
      8       1.3878      0.00000
      9       1.9504      0.00000
     10       2.2850      0.00000
     11       2.2996      0.00000
     12       2.7109      0.00000
     13       2.7349      0.00000
     14       2.7769      0.00000
     15       2.8498      0.00000
     16       2.8737      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.005  -0.010
 -4.041  -6.881   0.003   0.010  -0.020
  0.002   0.003  -0.336   0.001  -0.003
  0.005   0.010   0.001  -0.331  -0.010
 -0.010  -0.020  -0.003  -0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.058  -0.189   0.383
 -0.392   0.052   0.008   0.025  -0.051
 -0.058   0.008   0.001   0.004  -0.008
 -0.189   0.025   0.004   0.012  -0.024
  0.383  -0.051  -0.008  -0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.54289    -2.35199     1.22372    -2.47459     1.21994    -7.99081
  Hartree    10.42256     8.79593     9.16202    -0.24895     0.12276    -0.80403
  E(xc)      -5.95055    -6.11586    -6.07852    -0.02584     0.01276    -0.08360
  Local     -26.70585   -16.40906   -18.72574     1.59434    -0.78602     5.14854
  n-local    -6.56572    -5.69620    -5.89195     0.13593    -0.06700     0.43893
  augment     0.22434     0.29966     0.28267     0.01179    -0.00581     0.03805
  Kinetic    16.11195    21.46566    20.26070     0.83674    -0.41257     2.70256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.08936    -0.00210     0.24265    -0.17058     0.08405    -0.55037
  in kB       1.74534    -0.00337     0.38876    -0.27331     0.13467    -0.88179
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.746      -0.003       0.392      -0.273       0.134      -0.880

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.191E+02 -.292E+01 -.942E+01   -.261E+02 0.398E+01 0.129E+02   0.516E+01 -.788E+00 -.254E+01   -.526E-04 0.921E-05 -.952E-04
   -.191E+02 0.292E+01 0.942E+01   0.261E+02 -.398E+01 -.129E+02   -.516E+01 0.788E+00 0.254E+01   0.526E-04 -.921E-05 0.952E-04
 -----------------------------------------------------------------------------------------------
   0.205E-10 -.156E-10 -.112E-10   0.000E+00 0.000E+00 0.000E+00   0.243E-11 -.125E-11 0.893E-12   -.195E-10 0.113E-10 0.102E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68898      5.04748      5.15333        -1.808170      0.276021      0.890604
      5.31102      4.95252      4.84667         1.808170     -0.276021     -0.890604
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444259 eV

  energy  without entropy=       -6.72444259  energy(sigma->0) =       -6.72444259
 d Force =-0.2535742E-05[ 0.162E-04,-0.213E-04]  d Energy = 0.1632257E-06-0.270E-05
 d Force = 0.1265128E-05[ 0.272E-03,-0.269E-03]  d Ewald  = 0.1265143E-05-0.151E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1386: real time      0.1387


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001318
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.30 K)
  nose potential ES     =        -0.000548
  nose kinetic   EPS    =         0.000506
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723166 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1395: real time      1.1411


--------------------------------------- Ionic step      115  -------------------------------------------




--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0694
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3460: real time      0.3461

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1681076E-06  (-0.1291084E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.50201E-03    rms(broyden)= 0.49700E-03
  rms(prec ) = 0.55988E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462117
  -Hartree energ DENC   =       -28.38050679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681559
  PAW double counting   =        26.93007753      -26.98964120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949491
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444218 eV

  energy without entropy =       -6.72444218  energy(sigma->0) =       -6.72444218


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5585374E-06  (-0.3121087E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462117
  -Hartree energ DENC   =       -28.38044468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680653
  PAW double counting   =        26.92978614      -26.98934950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954882
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444274 eV

  energy without entropy =       -6.72444274  energy(sigma->0) =       -6.72444274


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3711     alpha+bet : -0.0552

 val. band max:      -10.5547744082   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1656278181   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3891465901
 Fermi energy:       -10.4753223498

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1656      0.00000
      3       0.5257      0.00000
      4       0.9762      0.00000
      5       0.9898      0.00000
      6       1.3556      0.00000
      7       1.3737      0.00000
      8       1.3879      0.00000
      9       1.9508      0.00000
     10       2.2851      0.00000
     11       2.2994      0.00000
     12       2.7113      0.00000
     13       2.7349      0.00000
     14       2.7766      0.00000
     15       2.8499      0.00000
     16       2.8737      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.005  -0.010
 -4.041  -6.881   0.003   0.010  -0.020
  0.001   0.003  -0.336   0.001  -0.003
  0.005   0.010   0.001  -0.331  -0.010
 -0.010  -0.020  -0.003  -0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.058  -0.191   0.382
 -0.392   0.052   0.008   0.025  -0.050
 -0.058   0.008   0.001   0.004  -0.007
 -0.191   0.025   0.004   0.012  -0.025
  0.382  -0.050  -0.007  -0.025   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0977: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.46232    -2.35389     1.30619    -2.46227     1.22950    -8.05368
  Hartree    10.41432     8.79574     9.17046    -0.24771     0.12372    -0.81035
  E(xc)      -5.95139    -6.11588    -6.07766    -0.02571     0.01286    -0.08425
  Local     -26.65367   -16.40783   -18.77916     1.58640    -0.79218     5.18904
  n-local    -6.56131    -5.69609    -5.89646     0.13525    -0.06752     0.44238
  augment     0.22472     0.29967     0.28228     0.01173    -0.00585     0.03835
  Kinetic    16.13908    21.46630    20.23293     0.83258    -0.41581     2.72381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.08382    -0.00223     0.24832    -0.16974     0.08471    -0.55471
  in kB       1.73647    -0.00358     0.39785    -0.27195     0.13573    -0.88875
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.737      -0.004       0.401      -0.272       0.135      -0.887

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.191E+02 -.291E+01 -.952E+01   -.260E+02 0.397E+01 0.130E+02   0.515E+01 -.786E+00 -.257E+01   -.530E-04 0.930E-05 -.933E-04
   -.191E+02 0.291E+01 0.952E+01   0.260E+02 -.397E+01 -.130E+02   -.515E+01 0.786E+00 0.257E+01   0.530E-04 -.930E-05 0.933E-04
 -----------------------------------------------------------------------------------------------
   0.176E-10 -.648E-11 -.965E-11   0.000E+00 0.000E+00 0.000E+00   0.133E-11 -.297E-11 0.606E-11   -.167E-10 0.591E-11 0.888E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68975      5.04736      5.15492        -1.803706      0.275332      0.899866
      5.31025      4.95264      4.84508         1.803706     -0.275332     -0.899866
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444274 eV

  energy  without entropy=       -6.72444274  energy(sigma->0) =       -6.72444274
 d Force =-0.2451963E-05[ 0.158E-04,-0.207E-04]  d Energy = 0.1445945E-06-0.260E-05
 d Force = 0.1241102E-05[ 0.264E-03,-0.262E-03]  d Ewald  = 0.1241122E-05-0.208E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001293
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.01 K)
  nose potential ES     =        -0.000094
  nose kinetic   EPS    =         0.000075
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723169 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1364: real time      1.1378


--------------------------------------- Ionic step      116  -------------------------------------------




--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1459287E-06  (-0.1276158E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.49948E-03    rms(broyden)= 0.49450E-03
  rms(prec ) = 0.55694E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461994
  -Hartree energ DENC   =       -28.38050613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681552
  PAW double counting   =        26.92981506      -26.98937873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949443
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444233 eV

  energy without entropy =       -6.72444233  energy(sigma->0) =       -6.72444233


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5359804E-06  (-0.3085713E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461994
  -Hartree energ DENC   =       -28.38044214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680617
  PAW double counting   =        26.92952697      -26.98909031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954991
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444286 eV

  energy without entropy =       -6.72444286  energy(sigma->0) =       -6.72444286


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3710     alpha+bet : -0.0552

 val. band max:      -10.5547749562   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655707895   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3892041668
 Fermi energy:       -10.4753225082

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1656      0.00000
      3       0.5257      0.00000
      4       0.9762      0.00000
      5       0.9898      0.00000
      6       1.3557      0.00000
      7       1.3737      0.00000
      8       1.3879      0.00000
      9       1.9512      0.00000
     10       2.2852      0.00000
     11       2.2992      0.00000
     12       2.7117      0.00000
     13       2.7349      0.00000
     14       2.7763      0.00000
     15       2.8499      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
 -2.344  -4.041   0.001   0.005  -0.010
 -4.041  -6.881   0.003   0.010  -0.020
  0.001   0.003  -0.336   0.001  -0.003
  0.005   0.010   0.001  -0.331  -0.010
 -0.010  -0.020  -0.003  -0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.058  -0.193   0.381
 -0.392   0.052   0.008   0.025  -0.050
 -0.058   0.008   0.001   0.004  -0.007
 -0.193   0.025   0.004   0.013  -0.025
  0.381  -0.050  -0.007  -0.025   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1345
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0133
    STRESS:  cpu time      0.0837: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0968: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.38160    -2.35579     1.38881    -2.44993     1.23888    -8.11537
  Hartree    10.40606     8.79554     9.17891    -0.24647     0.12466    -0.81656
  E(xc)      -5.95223    -6.11590    -6.07680    -0.02558     0.01296    -0.08489
  Local     -26.60137   -16.40659   -18.83268     1.57844    -0.79823     5.22878
  n-local    -6.55690    -5.69599    -5.90098     0.13457    -0.06804     0.44577
  augment     0.22510     0.29968     0.28189     0.01167    -0.00590     0.03864
  Kinetic    16.16627    21.46694    20.20510     0.82841    -0.41898     2.74466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.07828    -0.00236     0.25399    -0.16889     0.08536    -0.55897
  in kB       1.72760    -0.00378     0.40694    -0.27059     0.13676    -0.89557
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.728      -0.004       0.410      -0.271       0.137      -0.894

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.190E+02 -.290E+01 -.962E+01   -.259E+02 0.396E+01 0.131E+02   0.513E+01 -.784E+00 -.260E+01   -.533E-04 0.935E-05 -.923E-04
   -.190E+02 0.290E+01 0.962E+01   0.259E+02 -.396E+01 -.131E+02   -.513E+01 0.784E+00 0.260E+01   0.533E-04 -.935E-05 0.923E-04
 -----------------------------------------------------------------------------------------------
   0.116E-10 0.216E-12 -.717E-11   0.000E+00 0.000E+00 0.000E+00   0.607E-11 0.927E-11 0.187E-11   -.106E-10 0.584E-12 0.697E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69052      5.04724      5.15649        -1.799224      0.274639      0.909050
      5.30948      4.95276      4.84351         1.799224     -0.274639     -0.909050
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444286 eV

  energy  without entropy=       -6.72444286  energy(sigma->0) =       -6.72444286
 d Force =-0.2407743E-05[ 0.156E-04,-0.204E-04]  d Energy = 0.1233717E-06-0.253E-05
 d Force = 0.1226589E-05[ 0.261E-03,-0.259E-03]  d Ewald  = 0.1226604E-05-0.150E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001288
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.95 K)
  nose potential ES     =        -0.000044
  nose kinetic   EPS    =         0.000027
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723171 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1323: real time      1.1337


--------------------------------------- Ionic step      117  -------------------------------------------




--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1072: real time      0.1072
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3483: real time      0.3484

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1130489E-06  (-0.1281269E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.50068E-03    rms(broyden)= 0.49568E-03
  rms(prec ) = 0.55816E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461872
  -Hartree energ DENC   =       -28.38050432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681532
  PAW double counting   =        26.92956967      -26.98913331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949494
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444244 eV

  energy without entropy =       -6.72444244  energy(sigma->0) =       -6.72444244


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5108425E-06  (-0.3093012E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461872
  -Hartree energ DENC   =       -28.38044074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680602
  PAW double counting   =        26.92928676      -26.98885009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955004
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444295 eV

  energy without entropy =       -6.72444295  energy(sigma->0) =       -6.72444295


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3710     alpha+bet : -0.0552

 val. band max:      -10.5547750183   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655309307   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3892440876
 Fermi energy:       -10.4753224884

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1655      0.00000
      3       0.5257      0.00000
      4       0.9762      0.00000
      5       0.9898      0.00000
      6       1.3558      0.00000
      7       1.3737      0.00000
      8       1.3880      0.00000
      9       1.9516      0.00000
     10       2.2853      0.00000
     11       2.2990      0.00000
     12       2.7119      0.00000
     13       2.7349      0.00000
     14       2.7761      0.00000
     15       2.8500      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
 -2.344  -4.041   0.001   0.005  -0.010
 -4.041  -6.881   0.003   0.010  -0.020
  0.001   0.003  -0.336   0.001  -0.003
  0.005   0.010   0.001  -0.331  -0.010
 -0.010  -0.020  -0.003  -0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.058  -0.195   0.380
 -0.392   0.052   0.008   0.026  -0.050
 -0.058   0.008   0.001   0.004  -0.007
 -0.195   0.026   0.004   0.013  -0.025
  0.380  -0.050  -0.007  -0.025   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1394: real time      0.1395
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.30011    -2.35771     1.47222    -2.43746     1.24815    -8.17635
  Hartree    10.39772     8.79535     9.18745    -0.24521     0.12559    -0.82269
  E(xc)      -5.95308    -6.11592    -6.07593    -0.02545     0.01306    -0.08553
  Local     -26.54858   -16.40535   -18.88672     1.57041    -0.80420     5.26807
  n-local    -6.55244    -5.69588    -5.90554     0.13389    -0.06855     0.44912
  augment     0.22549     0.29969     0.28150     0.01161    -0.00594     0.03893
  Kinetic    16.19372    21.46759    20.17700     0.82419    -0.42211     2.76528
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.07269    -0.00249     0.25972    -0.16803     0.08600    -0.56318
  in kB       1.71864    -0.00400     0.41611    -0.26921     0.13779    -0.90231
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.719      -0.004       0.419      -0.269       0.138      -0.901

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.190E+02 -.290E+01 -.971E+01   -.259E+02 0.395E+01 0.133E+02   0.512E+01 -.782E+00 -.262E+01   -.538E-04 0.941E-05 -.921E-04
   -.190E+02 0.290E+01 0.971E+01   0.259E+02 -.395E+01 -.133E+02   -.512E+01 0.782E+00 0.262E+01   0.538E-04 -.941E-05 0.921E-04
 -----------------------------------------------------------------------------------------------
   0.927E-11 0.572E-11 -.314E-11   0.000E+00 0.000E+00 0.000E+00   0.445E-11 0.539E-11 -.147E-11   -.939E-11 -.662E-11 0.275E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69130      5.04712      5.15807        -1.794687      0.273937      0.918226
      5.30870      4.95288      4.84193         1.794687     -0.273937     -0.918226
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444295 eV

  energy  without entropy=       -6.72444295  energy(sigma->0) =       -6.72444295
 d Force =-0.2393554E-05[ 0.157E-04,-0.205E-04]  d Energy = 0.8791096E-07-0.248E-05
 d Force = 0.1221218E-05[ 0.262E-03,-0.260E-03]  d Ewald  = 0.1221233E-05-0.150E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1402: real time      0.1402


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001303
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.13 K)
  nose potential ES     =        -0.000398
  nose kinetic   EPS    =         0.000363
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723174 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0875: real time      0.0877
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.1494: real time      1.1512


--------------------------------------- Ionic step      118  -------------------------------------------




--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1071
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3477: real time      0.3478

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7555387E-07  (-0.1306683E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.50610E-03    rms(broyden)= 0.50104E-03
  rms(prec ) = 0.56410E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461749
  -Hartree energ DENC   =       -28.38050227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681511
  PAW double counting   =        26.92934220      -26.98890583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949565
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444251 eV

  energy without entropy =       -6.72444251  energy(sigma->0) =       -6.72444251


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5020258E-06  (-0.3112288E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461749
  -Hartree energ DENC   =       -28.38044036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680611
  PAW double counting   =        26.92905857      -26.98862190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954936
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444302 eV

  energy without entropy =       -6.72444302  energy(sigma->0) =       -6.72444302


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3710     alpha+bet : -0.0552

 val. band max:      -10.5547746788   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655264931   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3892481857
 Fermi energy:       -10.4753224349

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1655      0.00000
      3       0.5257      0.00000
      4       0.9762      0.00000
      5       0.9898      0.00000
      6       1.3559      0.00000
      7       1.3735      0.00000
      8       1.3881      0.00000
      9       1.9518      0.00000
     10       2.2853      0.00000
     11       2.2988      0.00000
     12       2.7121      0.00000
     13       2.7349      0.00000
     14       2.7759      0.00000
     15       2.8501      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
 -2.344  -4.041   0.001   0.005  -0.010
 -4.041  -6.881   0.003   0.010  -0.020
  0.001   0.003  -0.336   0.002  -0.003
  0.005   0.010   0.002  -0.331  -0.010
 -0.010  -0.020  -0.003  -0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.058  -0.197   0.379
 -0.392   0.052   0.008   0.026  -0.050
 -0.058   0.008   0.001   0.004  -0.007
 -0.197   0.026   0.004   0.013  -0.025
  0.379  -0.050  -0.007  -0.025   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1386: real time      0.1386
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.21719    -2.35967     1.55709    -2.42478     1.25738    -8.23710
  Hartree    10.38923     8.79514     9.19614    -0.24394     0.12652    -0.82881
  E(xc)      -5.95394    -6.11594    -6.07505    -0.02532     0.01315    -0.08617
  Local     -26.49486   -16.40408   -18.94170     1.56224    -0.81015     5.30720
  n-local    -6.54790    -5.69577    -5.91018     0.13319    -0.06906     0.45245
  augment     0.22589     0.29970     0.28109     0.01155    -0.00599     0.03922
  Kinetic    16.22166    21.46824    20.14840     0.81990    -0.42523     2.78582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.06701    -0.00263     0.26554    -0.16716     0.08663    -0.56737
  in kB       1.70953    -0.00421     0.42544    -0.26782     0.13880    -0.90902
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.710      -0.004       0.429      -0.268       0.139      -0.907

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.189E+02 -.289E+01 -.981E+01   -.258E+02 0.394E+01 0.134E+02   0.511E+01 -.780E+00 -.265E+01   -.546E-04 0.954E-05 -.927E-04
   -.189E+02 0.289E+01 0.981E+01   0.258E+02 -.394E+01 -.134E+02   -.511E+01 0.780E+00 0.265E+01   0.546E-04 -.954E-05 0.927E-04
 -----------------------------------------------------------------------------------------------
   0.521E-11 0.881E-11 -.446E-11   0.000E+00 0.000E+00 0.000E+00   -.451E-11 0.413E-12 -.398E-11   -.629E-11 -.895E-11 0.376E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69210      5.04700      5.15966        -1.790059      0.273221      0.927465
      5.30790      4.95300      4.84034         1.790059     -0.273221     -0.927465
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444302 eV

  energy  without entropy=       -6.72444302  energy(sigma->0) =       -6.72444302
 d Force =-0.2409596E-05[ 0.160E-04,-0.209E-04]  d Energy = 0.6673710E-07-0.248E-05
 d Force = 0.1224799E-05[ 0.267E-03,-0.265E-03]  d Ewald  = 0.1224820E-05-0.210E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1393: real time      0.1393


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001340
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.55 K)
  nose potential ES     =        -0.001155
  nose kinetic   EPS    =         0.001082
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723176 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0843: real time      0.0843
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1432: real time      1.1448


--------------------------------------- Ionic step      119  -------------------------------------------




--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1081: real time      0.1081
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3478: real time      0.3479

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3420773E-07  (-0.1353521E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.51601E-03    rms(broyden)= 0.51084E-03
  rms(prec ) = 0.57502E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461626
  -Hartree energ DENC   =       -28.38050119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681506
  PAW double counting   =        26.92913253      -26.98869613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949550
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444255 eV

  energy without entropy =       -6.72444255  energy(sigma->0) =       -6.72444255


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5015009E-06  (-0.3180178E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461626
  -Hartree energ DENC   =       -28.38044410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680681
  PAW double counting   =        26.92885210      -26.98841545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954510
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444305 eV

  energy without entropy =       -6.72444305  energy(sigma->0) =       -6.72444305


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3710     alpha+bet : -0.0552

 val. band max:      -10.5547725496   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655665150   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3892060346
 Fermi energy:       -10.4753210385

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1656      0.00000
      3       0.5257      0.00000
      4       0.9762      0.00000
      5       0.9898      0.00000
      6       1.3560      0.00000
      7       1.3733      0.00000
      8       1.3881      0.00000
      9       1.9519      0.00000
     10       2.2853      0.00000
     11       2.2986      0.00000
     12       2.7122      0.00000
     13       2.7348      0.00000
     14       2.7758      0.00000
     15       2.8501      0.00000
     16       2.8737      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.005  -0.010
 -4.041  -6.881   0.003   0.010  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.005   0.010   0.002  -0.331  -0.010
 -0.010  -0.019  -0.003  -0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.058  -0.199   0.378
 -0.392   0.052   0.008   0.026  -0.050
 -0.058   0.008   0.001   0.004  -0.007
 -0.199   0.026   0.004   0.013  -0.025
  0.378  -0.050  -0.007  -0.025   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1398: real time      0.1398
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.13218    -2.36168     1.64411    -2.41177     1.26664    -8.29805
  Hartree    10.38052     8.79494     9.20505    -0.24263     0.12745    -0.83494
  E(xc)      -5.95483    -6.11596    -6.07414    -0.02518     0.01325    -0.08680
  Local     -26.43978   -16.40278   -18.99808     1.55386    -0.81612     5.34647
  n-local    -6.54325    -5.69566    -5.91494     0.13248    -0.06956     0.45580
  augment     0.22629     0.29971     0.28068     0.01148    -0.00603     0.03951
  Kinetic    16.25031    21.46892    20.11907     0.81550    -0.42837     2.80643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.06118    -0.00277     0.27150    -0.16626     0.08727    -0.57157
  in kB       1.70020    -0.00443     0.43498    -0.26639     0.13982    -0.91575
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.701      -0.004       0.438      -0.267       0.140      -0.914

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.189E+02 -.288E+01 -.991E+01   -.257E+02 0.393E+01 0.135E+02   0.509E+01 -.777E+00 -.268E+01   -.552E-04 0.960E-05 -.944E-04
   -.189E+02 0.288E+01 0.991E+01   0.257E+02 -.393E+01 -.135E+02   -.509E+01 0.777E+00 0.268E+01   0.552E-04 -.960E-05 0.944E-04
 -----------------------------------------------------------------------------------------------
   0.494E-11 0.118E-10 -.419E-11   0.000E+00 0.000E+00 0.000E+00   0.911E-11 0.202E-11 -.448E-11   -.704E-11 -.118E-10 0.217E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69293      5.04687      5.16127        -1.785301      0.272485      0.936839
      5.30707      4.95313      4.83873         1.785301     -0.272485     -0.936839
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444305 eV

  energy  without entropy=       -6.72444305  energy(sigma->0) =       -6.72444305
 d Force =-0.2460727E-05[ 0.167E-04,-0.216E-04]  d Energy = 0.3368288E-07-0.249E-05
 d Force = 0.1237311E-05[ 0.277E-03,-0.275E-03]  d Ewald  = 0.1237327E-05-0.155E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1380: real time      0.1381


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001399
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.23 K)
  nose potential ES     =        -0.002316
  nose kinetic   EPS    =         0.002182
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723178 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0918: real time      0.0918
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0106
     LOOP+:  cpu time      1.1506: real time      1.1521


--------------------------------------- Ionic step      120  -------------------------------------------




--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0699
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1071
    MIXING:  cpu time      0.0971: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3490: real time      0.3492

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2098651E-07  (-0.1424051E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.52987E-03    rms(broyden)= 0.52456E-03
  rms(prec ) = 0.59036E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461500
  -Hartree energ DENC   =       -28.38049997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681500
  PAW double counting   =        26.92893938      -26.98850296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949541
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444253 eV

  energy without entropy =       -6.72444253  energy(sigma->0) =       -6.72444253


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5320904E-06  (-0.3313690E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461500
  -Hartree energ DENC   =       -28.38044953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680776
  PAW double counting   =        26.92867020      -26.98823356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953936
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444306 eV

  energy without entropy =       -6.72444306  energy(sigma->0) =       -6.72444306


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3711     alpha+bet : -0.0552

 val. band max:      -10.5547696792   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1656566412   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3891130379
 Fermi energy:       -10.4753193626

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1657      0.00000
      3       0.5257      0.00000
      4       0.9761      0.00000
      5       0.9899      0.00000
      6       1.3561      0.00000
      7       1.3730      0.00000
      8       1.3880      0.00000
      9       1.9519      0.00000
     10       2.2852      0.00000
     11       2.2984      0.00000
     12       2.7122      0.00000
     13       2.7348      0.00000
     14       2.7757      0.00000
     15       2.8501      0.00000
     16       2.8735      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.005  -0.010
 -4.041  -6.881   0.003   0.010  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.005   0.010   0.002  -0.331  -0.010
 -0.010  -0.019  -0.003  -0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.058  -0.201   0.377
 -0.392   0.052   0.008   0.027  -0.050
 -0.058   0.008   0.001   0.004  -0.007
 -0.201   0.027   0.004   0.014  -0.025
  0.377  -0.050  -0.007  -0.025   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1437: real time      0.1437
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.04432    -2.36375     1.73404    -2.39833     1.27600    -8.35964
  Hartree    10.37153     8.79473     9.21425    -0.24127     0.12840    -0.84114
  E(xc)      -5.95575    -6.11598    -6.07320    -0.02504     0.01335    -0.08745
  Local     -26.38286   -16.40143   -19.05634     1.54520    -0.82214     5.38616
  n-local    -6.53844    -5.69555    -5.91986     0.13174    -0.07008     0.45918
  augment     0.22670     0.29971     0.28026     0.01142    -0.00607     0.03980
  Kinetic    16.27992    21.46962    20.08876     0.81095    -0.43153     2.82727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.05517    -0.00291     0.27765    -0.16534     0.08792    -0.57581
  in kB       1.69056    -0.00466     0.44485    -0.26491     0.14086    -0.92255
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.692      -0.005       0.448      -0.265       0.141      -0.921

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.287E+01 -.100E+02   -.257E+02 0.392E+01 0.137E+02   0.508E+01 -.775E+00 -.270E+01   -.560E-04 0.970E-05 -.971E-04
   -.188E+02 0.287E+01 0.100E+02   0.257E+02 -.392E+01 -.137E+02   -.508E+01 0.775E+00 0.270E+01   0.560E-04 -.970E-05 0.971E-04
 -----------------------------------------------------------------------------------------------
   -.817E-11 0.299E-10 0.565E-12   0.000E+00 0.000E+00 0.000E+00   0.662E-11 0.581E-11 -.766E-11   0.353E-11 -.270E-10 -.388E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69378      5.04674      5.16292        -1.780372      0.271721      0.946421
      5.30622      4.95326      4.83708         1.780372     -0.271721     -0.946421
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444306 eV

  energy  without entropy=       -6.72444306  energy(sigma->0) =       -6.72444306
 d Force =-0.2554067E-05[ 0.175E-04,-0.227E-04]  d Energy = 0.9602999E-08-0.256E-05
 d Force = 0.1258892E-05[ 0.291E-03,-0.289E-03]  d Ewald  = 0.1258913E-05-0.214E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1394: real time      0.1394


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001484
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.22 K)
  nose potential ES     =        -0.003879
  nose kinetic   EPS    =         0.003658
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723180 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0876: real time      0.0876
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0100: real time      0.0101
     LOOP+:  cpu time      1.1537: real time      1.1553


--------------------------------------- Ionic step      121  -------------------------------------------




--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1059: real time      0.1060
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3465: real time      0.3466

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8207194E-07  (-0.1521749E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.54792E-03    rms(broyden)= 0.54242E-03
  rms(prec ) = 0.61035E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461371
  -Hartree energ DENC   =       -28.38049917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681504
  PAW double counting   =        26.92876594      -26.98832949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949490
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444245 eV

  energy without entropy =       -6.72444245  energy(sigma->0) =       -6.72444245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1262: real time      0.1264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5861546E-06  (-0.3543753E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461371
  -Hartree energ DENC   =       -28.38045416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680858
  PAW double counting   =        26.92851850      -26.98808185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953423
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444303 eV

  energy without entropy =       -6.72444303  energy(sigma->0) =       -6.72444303


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3712     alpha+bet : -0.0552

 val. band max:      -10.5547671150   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1657986778   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3889684372
 Fermi energy:       -10.4753184411

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1658      0.00000
      3       0.5256      0.00000
      4       0.9761      0.00000
      5       0.9900      0.00000
      6       1.3561      0.00000
      7       1.3725      0.00000
      8       1.3879      0.00000
      9       1.9518      0.00000
     10       2.2850      0.00000
     11       2.2981      0.00000
     12       2.7121      0.00000
     13       2.7347      0.00000
     14       2.7757      0.00000
     15       2.8500      0.00000
     16       2.8732      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.005  -0.010
 -4.041  -6.881   0.003   0.010  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.005   0.010   0.002  -0.331  -0.010
 -0.010  -0.019  -0.003  -0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.057  -0.203   0.376
 -0.392   0.052   0.008   0.027  -0.050
 -0.057   0.008   0.001   0.004  -0.007
 -0.203   0.027   0.004   0.014  -0.026
  0.376  -0.050  -0.007  -0.026   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1374: real time      0.1374
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.95283    -2.36591     1.82770    -2.38432     1.28552    -8.42232
  Hartree    10.36216     8.79450     9.22385    -0.23987     0.12935    -0.84744
  E(xc)      -5.95671    -6.11601    -6.07222    -0.02489     0.01345    -0.08810
  Local     -26.32357   -16.40003   -19.11702     1.53617    -0.82828     5.42655
  n-local    -6.53343    -5.69543    -5.92499     0.13097    -0.07060     0.46262
  augment     0.22713     0.29972     0.27982     0.01135    -0.00612     0.04010
  Kinetic    16.31076    21.47034    20.05719     0.80621    -0.43475     2.84847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.04890    -0.00306     0.28406    -0.16438     0.08857    -0.58013
  in kB       1.68053    -0.00490     0.45512    -0.26337     0.14190    -0.92947
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.682      -0.005       0.459      -0.264       0.142      -0.927

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.286E+01 -.101E+02   -.256E+02 0.391E+01 0.138E+02   0.506E+01 -.773E+00 -.273E+01   -.574E-04 0.992E-05 -.101E-03
   -.188E+02 0.286E+01 0.101E+02   0.256E+02 -.391E+01 -.138E+02   -.506E+01 0.773E+00 0.273E+01   0.574E-04 -.992E-05 0.101E-03
 -----------------------------------------------------------------------------------------------
   -.481E-11 0.388E-10 0.847E-12   0.000E+00 0.000E+00 0.000E+00   -.427E-12 0.740E-11 -.380E-11   0.157E-11 -.313E-10 -.261E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69467      5.04660      5.16462        -1.775225      0.270924      0.956292
      5.30533      4.95340      4.83538         1.775225     -0.270924     -0.956292
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444303 eV

  energy  without entropy=       -6.72444303  energy(sigma->0) =       -6.72444303
 d Force =-0.2698366E-05[ 0.188E-04,-0.242E-04]  d Energy =-0.2800779E-07-0.267E-05
 d Force = 0.1289827E-05[ 0.311E-03,-0.309E-03]  d Ewald  = 0.1289845E-05-0.186E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1388: real time      0.1388


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001598
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.55 K)
  nose potential ES     =        -0.005843
  nose kinetic   EPS    =         0.005505
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723182 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0847: real time      0.0847
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1424: real time      1.1439


--------------------------------------- Ionic step      122  -------------------------------------------




--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3454: real time      0.3455

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1431672E-06  (-0.1651603E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.57064E-03    rms(broyden)= 0.56491E-03
  rms(prec ) = 0.63556E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461238
  -Hartree energ DENC   =       -28.38049837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681511
  PAW double counting   =        26.92861631      -26.98817984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949432
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444230 eV

  energy without entropy =       -6.72444230  energy(sigma->0) =       -6.72444230


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6471291E-06  (-0.3857040E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461238
  -Hartree energ DENC   =       -28.38045513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680887
  PAW double counting   =        26.92839168      -26.98795500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953218
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444295 eV

  energy without entropy =       -6.72444295  energy(sigma->0) =       -6.72444295


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3714     alpha+bet : -0.0552

 val. band max:      -10.5547660884   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1659963698   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3887697185
 Fermi energy:       -10.4753195380

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1660      0.00000
      3       0.5255      0.00000
      4       0.9760      0.00000
      5       0.9901      0.00000
      6       1.3561      0.00000
      7       1.3720      0.00000
      8       1.3878      0.00000
      9       1.9516      0.00000
     10       2.2847      0.00000
     11       2.2978      0.00000
     12       2.7120      0.00000
     13       2.7346      0.00000
     14       2.7757      0.00000
     15       2.8498      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
 -2.344  -4.041   0.001   0.005  -0.010
 -4.041  -6.881   0.003   0.010  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.005   0.010   0.002  -0.330  -0.010
 -0.010  -0.019  -0.003  -0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.057  -0.205   0.375
 -0.392   0.052   0.008   0.027  -0.050
 -0.057   0.008   0.001   0.004  -0.007
 -0.205   0.027   0.004   0.014  -0.026
  0.375  -0.050  -0.007  -0.026   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0841
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0977: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.85678    -2.36818     1.92601    -2.36962     1.29527    -8.48655
  Hartree    10.35232     8.79427     9.23391    -0.23838     0.13033    -0.85391
  E(xc)      -5.95772    -6.11603    -6.07119    -0.02474     0.01355    -0.08878
  Local     -26.26134   -16.39856   -19.18072     1.52670    -0.83456     5.46793
  n-local    -6.52818    -5.69530    -5.93037     0.13016    -0.07114     0.46615
  augment     0.22759     0.29973     0.27935     0.01128    -0.00617     0.04041
  Kinetic    16.34313    21.47111    20.02405     0.80123    -0.43805     2.87020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.04233    -0.00322     0.29079    -0.16337     0.08924    -0.58455
  in kB       1.66999    -0.00515     0.46590    -0.26175     0.14298    -0.93655
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.671      -0.005       0.470      -0.262       0.143      -0.934

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E+02 -.285E+01 -.102E+02   -.255E+02 0.390E+01 0.140E+02   0.505E+01 -.771E+00 -.276E+01   -.599E-04 0.103E-04 -.104E-03
   -.187E+02 0.285E+01 0.102E+02   0.255E+02 -.390E+01 -.140E+02   -.505E+01 0.771E+00 0.276E+01   0.599E-04 -.103E-04 0.104E-03
 -----------------------------------------------------------------------------------------------
   -.951E-11 0.566E-10 -.128E-11   0.000E+00 0.000E+00 0.000E+00   -.587E-11 0.148E-10 0.101E-10   0.523E-11 -.423E-10 -.158E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69560      5.04646      5.16638        -1.769807      0.270086      0.966538
      5.30440      4.95354      4.83362         1.769807     -0.270086     -0.966538
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444295 eV

  energy  without entropy=       -6.72444295  energy(sigma->0) =       -6.72444295
 d Force =-0.2903105E-05[ 0.204E-04,-0.262E-04]  d Energy =-0.8219265E-07-0.282E-05
 d Force = 0.1330548E-05[ 0.338E-03,-0.335E-03]  d Ewald  = 0.1330571E-05-0.232E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1398: real time      0.1398


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001748
  kin. lattice  EKIN_LAT=         0.000000  (temperature   20.29 K)
  nose potential ES     =        -0.008206
  nose kinetic   EPS    =         0.007716
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723184 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1379: real time      1.1394


--------------------------------------- Ionic step      123  -------------------------------------------




--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0689
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2252338E-06  (-0.1820420E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.59917E-03    rms(broyden)= 0.59315E-03
  rms(prec ) = 0.66725E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461099
  -Hartree energ DENC   =       -28.38049820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681532
  PAW double counting   =        26.92849189      -26.98805540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949312
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444208 eV

  energy without entropy =       -6.72444208  energy(sigma->0) =       -6.72444208


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7329169E-06  (-0.4243531E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461099
  -Hartree energ DENC   =       -28.38045291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680876
  PAW double counting   =        26.92828293      -26.98784620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953283
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444281 eV

  energy without entropy =       -6.72444281  energy(sigma->0) =       -6.72444281


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3717     alpha+bet : -0.0552

 val. band max:      -10.5547664132   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1662528887   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3885135245
 Fermi energy:       -10.4753224874

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1663      0.00000
      3       0.5254      0.00000
      4       0.9759      0.00000
      5       0.9902      0.00000
      6       1.3560      0.00000
      7       1.3713      0.00000
      8       1.3876      0.00000
      9       1.9513      0.00000
     10       2.2843      0.00000
     11       2.2974      0.00000
     12       2.7117      0.00000
     13       2.7344      0.00000
     14       2.7757      0.00000
     15       2.8495      0.00000
     16       2.8724      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.005  -0.010
 -4.041  -6.881   0.003   0.011  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.005   0.011   0.002  -0.330  -0.010
 -0.010  -0.019  -0.003  -0.010  -0.317
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.057  -0.207   0.373
 -0.392   0.052   0.008   0.027  -0.049
 -0.057   0.008   0.001   0.004  -0.007
 -0.207   0.027   0.004   0.014  -0.026
  0.373  -0.049  -0.007  -0.026   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.75516    -2.37058     2.03003    -2.35407     1.30531    -8.55278
  Hartree    10.34191     8.79403     9.24457    -0.23682     0.13135    -0.86057
  E(xc)      -5.95879    -6.11605    -6.07010    -0.02457     0.01365    -0.08947
  Local     -26.19550   -16.39700   -19.24812     1.51667    -0.84103     5.51061
  n-local    -6.52262    -5.69517    -5.93606     0.12930    -0.07169     0.46979
  augment     0.22806     0.29974     0.27887     0.01121    -0.00621     0.04072
  Kinetic    16.37739    21.47192    19.98898     0.79597    -0.44145     2.89260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.03537    -0.00338     0.29791    -0.16230     0.08993    -0.58911
  in kB       1.65885    -0.00541     0.47731    -0.26004     0.14408    -0.94385
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.660      -0.005       0.482      -0.260       0.144      -0.941

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.186E+02 -.285E+01 -.103E+02   -.254E+02 0.388E+01 0.141E+02   0.503E+01 -.768E+00 -.279E+01   -.638E-04 0.110E-04 -.109E-03
   -.186E+02 0.285E+01 0.103E+02   0.254E+02 -.388E+01 -.141E+02   -.503E+01 0.768E+00 0.279E+01   0.638E-04 -.110E-04 0.109E-03
 -----------------------------------------------------------------------------------------------
   -.684E-11 0.750E-10 -.329E-12   0.000E+00 0.000E+00 0.000E+00   -.143E-11 0.230E-10 -.134E-10   0.256E-11 -.528E-10 -.329E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69660      5.04630      5.16823        -1.764058      0.269195      0.977255
      5.30340      4.95370      4.83177         1.764058     -0.269195     -0.977255
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444281 eV

  energy  without entropy=       -6.72444281  energy(sigma->0) =       -6.72444281
 d Force =-0.3176962E-05[ 0.225E-04,-0.288E-04]  d Energy =-0.1394461E-06-0.304E-05
 d Force = 0.1381618E-05[ 0.372E-03,-0.370E-03]  d Ewald  = 0.1381648E-05-0.298E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.001943
  kin. lattice  EKIN_LAT=         0.000000  (temperature   22.54 K)
  nose potential ES     =        -0.010965
  nose kinetic   EPS    =         0.010280
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723186 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1354: real time      1.1369


--------------------------------------- Ionic step      124  -------------------------------------------




--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3174802E-06  (-0.2037441E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.63431E-03    rms(broyden)= 0.62793E-03
  rms(prec ) = 0.70626E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460955
  -Hartree energ DENC   =       -28.38049943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681583
  PAW double counting   =        26.92839495      -26.98795844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949065
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444176 eV

  energy without entropy =       -6.72444176  energy(sigma->0) =       -6.72444176


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1261: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8411889E-06  (-0.4742446E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460955
  -Hartree energ DENC   =       -28.38044987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680861
  PAW double counting   =        26.92819967      -26.98776288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953412
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444260 eV

  energy without entropy =       -6.72444260  energy(sigma->0) =       -6.72444260


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3720     alpha+bet : -0.0552

 val. band max:      -10.5547670590   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665793285   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3881877304
 Fermi energy:       -10.4753263203

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1666      0.00000
      3       0.5253      0.00000
      4       0.9757      0.00000
      5       0.9903      0.00000
      6       1.3559      0.00000
      7       1.3705      0.00000
      8       1.3874      0.00000
      9       1.9508      0.00000
     10       2.2839      0.00000
     11       2.2970      0.00000
     12       2.7114      0.00000
     13       2.7343      0.00000
     14       2.7758      0.00000
     15       2.8491      0.00000
     16       2.8718      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.005  -0.010
 -4.041  -6.881   0.003   0.011  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.005   0.011   0.002  -0.330  -0.010
 -0.010  -0.019  -0.003  -0.010  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.057  -0.210   0.372
 -0.392   0.052   0.008   0.028  -0.049
 -0.057   0.008   0.001   0.004  -0.007
 -0.210   0.028   0.004   0.015  -0.026
  0.372  -0.049  -0.007  -0.026   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1369: real time      0.1376
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0975: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.64681    -2.37314     2.14094    -2.33748     1.31574    -8.62151
  Hartree    10.33081     8.79376     9.25593    -0.23515     0.13239    -0.86749
  E(xc)      -5.95992    -6.11608    -6.06893    -0.02440     0.01376    -0.09019
  Local     -26.12529   -16.39535   -19.31999     1.50598    -0.84775     5.55489
  n-local    -6.51669    -5.69503    -5.94213     0.12839    -0.07226     0.47356
  augment     0.22857     0.29976     0.27835     0.01113    -0.00626     0.04105
  Kinetic    16.41393    21.47278    19.95158     0.79035    -0.44497     2.91586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.02796    -0.00355     0.30550    -0.16116     0.09065    -0.59383
  in kB       1.64698    -0.00569     0.48947    -0.25821     0.14523    -0.95143
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.648      -0.006       0.495      -0.258       0.145      -0.949

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.186E+02 -.284E+01 -.105E+02   -.253E+02 0.387E+01 0.143E+02   0.501E+01 -.765E+00 -.282E+01   -.687E-04 0.117E-04 -.114E-03
   -.186E+02 0.284E+01 0.105E+02   0.253E+02 -.387E+01 -.143E+02   -.501E+01 0.765E+00 0.282E+01   0.687E-04 -.117E-04 0.114E-03
 -----------------------------------------------------------------------------------------------
   -.920E-12 0.925E-10 -.604E-11   0.000E+00 0.000E+00 0.000E+00   0.271E-11 0.213E-10 0.137E-11   -.241E-11 -.632E-10 0.816E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69766      5.04614      5.17018        -1.757908      0.268242      0.988548
      5.30234      4.95386      4.82982         1.757908     -0.268242     -0.988548
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444260 eV

  energy  without entropy=       -6.72444260  energy(sigma->0) =       -6.72444260
 d Force =-0.3534069E-05[ 0.252E-04,-0.322E-04]  d Energy =-0.2092083E-06-0.332E-05
 d Force = 0.1443715E-05[ 0.417E-03,-0.414E-03]  d Ewald  = 0.1443747E-05-0.329E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724443  see above
  kinetic energy EKIN   =         0.002191
  kin. lattice  EKIN_LAT=         0.000000  (temperature   25.43 K)
  nose potential ES     =        -0.014117
  nose kinetic   EPS    =         0.013182
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723187 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0845: real time      0.0847
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1371: real time      1.1394


--------------------------------------- Ionic step      125  -------------------------------------------




--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0685
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3445: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4284708E-06  (-0.2315208E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.67660E-03    rms(broyden)= 0.66979E-03
  rms(prec ) = 0.75322E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460803
  -Hartree energ DENC   =       -28.38050154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681658
  PAW double counting   =        26.92832848      -26.98789196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948734
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444133 eV

  energy without entropy =       -6.72444133  energy(sigma->0) =       -6.72444133


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9849761E-06  (-0.5379019E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460803
  -Hartree energ DENC   =       -28.38044636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680848
  PAW double counting   =        26.92814543      -26.98770857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953575
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444232 eV

  energy without entropy =       -6.72444232  energy(sigma->0) =       -6.72444232


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3724     alpha+bet : -0.0552

 val. band max:      -10.5547678763   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1669843247   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3877835516
 Fermi energy:       -10.4753309422

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1670      0.00000
      3       0.5252      0.00000
      4       0.9756      0.00000
      5       0.9905      0.00000
      6       1.3557      0.00000
      7       1.3696      0.00000
      8       1.3871      0.00000
      9       1.9502      0.00000
     10       2.2834      0.00000
     11       2.2965      0.00000
     12       2.7110      0.00000
     13       2.7340      0.00000
     14       2.7758      0.00000
     15       2.8486      0.00000
     16       2.8712      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.005  -0.010
 -4.041  -6.881   0.003   0.011  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.005   0.011   0.002  -0.330  -0.010
 -0.010  -0.019  -0.003  -0.010  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.057  -0.212   0.371
 -0.392   0.052   0.007   0.028  -0.049
 -0.057   0.007   0.001   0.004  -0.007
 -0.212   0.028   0.004   0.015  -0.026
  0.371  -0.049  -0.007  -0.026   0.046


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1417: real time      0.1417
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0973: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.53035    -2.37589     2.26015    -2.31965     1.32661    -8.69323
  Hartree    10.31888     8.79348     9.26814    -0.23335     0.13349    -0.87471
  E(xc)      -5.96115    -6.11611    -6.06768    -0.02421     0.01388    -0.09095
  Local     -26.04983   -16.39356   -19.39723     1.49449    -0.85475     5.60111
  n-local    -6.51032    -5.69488    -5.94865     0.12741    -0.07286     0.47750
  augment     0.22912     0.29977     0.27779     0.01105    -0.00632     0.04139
  Kinetic    16.45320    21.47371    19.91139     0.78432    -0.44865     2.94013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.02000    -0.00374     0.31366    -0.15994     0.09139    -0.59876
  in kB       1.63422    -0.00599     0.50253    -0.25626     0.14642    -0.95933
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.636      -0.006       0.508      -0.257       0.146      -0.956

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.185E+02 -.282E+01 -.106E+02   -.253E+02 0.385E+01 0.144E+02   0.500E+01 -.762E+00 -.286E+01   -.747E-04 0.127E-04 -.121E-03
   -.185E+02 0.282E+01 0.106E+02   0.253E+02 -.385E+01 -.144E+02   -.500E+01 0.762E+00 0.286E+01   0.747E-04 -.127E-04 0.121E-03
 -----------------------------------------------------------------------------------------------
   0.133E-10 0.999E-10 -.152E-10   0.000E+00 0.000E+00 0.000E+00   0.361E-11 0.186E-10 0.691E-11   -.156E-10 -.677E-10 0.845E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69881      5.04596      5.17225        -1.751273      0.267213      1.000534
      5.30119      4.95404      4.82775         1.751273     -0.267213     -1.000534
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444232 eV

  energy  without entropy=       -6.72444232  energy(sigma->0) =       -6.72444232
 d Force =-0.3995217E-05[ 0.286E-04,-0.366E-04]  d Energy =-0.2846835E-06-0.371E-05
 d Force = 0.1517594E-05[ 0.473E-03,-0.470E-03]  d Ewald  = 0.1517631E-05-0.368E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1388: real time      0.1389


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.002509
  kin. lattice  EKIN_LAT=         0.000000  (temperature   29.12 K)
  nose potential ES     =        -0.017659
  nose kinetic   EPS    =         0.016404
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723188 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1407: real time      1.1422


--------------------------------------- Ionic step      126  -------------------------------------------




--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0484: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3441

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5768273E-06  (-0.2670578E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.72711E-03    rms(broyden)= 0.71979E-03
  rms(prec ) = 0.80931E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460643
  -Hartree energ DENC   =       -28.38050456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681757
  PAW double counting   =        26.92829693      -26.98786041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948314
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444075 eV

  energy without entropy =       -6.72444075  energy(sigma->0) =       -6.72444075


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1168136E-05  (-0.6193147E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.47158E-03    rms(broyden)= 0.47088E-03
  rms(prec ) = 0.53564E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7660
  2.7660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460643
  -Hartree energ DENC   =       -28.38044173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680828
  PAW double counting   =        26.92812441      -26.98768748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953827
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444192 eV

  energy without entropy =       -6.72444192  energy(sigma->0) =       -6.72444192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0486: real time      0.0488
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0984: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3270: real time      0.3274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2188527E-05  (-0.6110848E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.40320E-04    rms(broyden)= 0.39801E-04
  rms(prec ) = 0.78934E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8464
  1.0347  2.6580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460643
  -Hartree energ DENC   =       -28.38050772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681684
  PAW double counting   =        26.92830654      -26.98787002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948260
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444411 eV

  energy without entropy =       -6.72444411  energy(sigma->0) =       -6.72444411


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8496150E-06  (-0.8517347E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460643
  -Hartree energ DENC   =       -28.38050038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681522
  PAW double counting   =        26.92826955      -26.98783298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948923
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444496 eV

  energy without entropy =       -6.72444496  energy(sigma->0) =       -6.72444496


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3730     alpha+bet : -0.0552

 val. band max:      -10.5547446129   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1675710739   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3871735390
 Fermi energy:       -10.4753111920

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1676      0.00000
      3       0.5253      0.00000
      4       0.9752      0.00000
      5       0.9894      0.00000
      6       1.3546      0.00000
      7       1.3690      0.00000
      8       1.3870      0.00000
      9       1.9500      0.00000
     10       2.2827      0.00000
     11       2.2958      0.00000
     12       2.7117      0.00000
     13       2.7336      0.00000
     14       2.7740      0.00000
     15       2.8480      0.00000
     16       2.8706      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.006  -0.009
 -4.041  -6.881   0.003   0.011  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.006   0.011   0.002  -0.330  -0.011
 -0.009  -0.019  -0.003  -0.011  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.056  -0.215   0.369
 -0.392   0.052   0.007   0.028  -0.049
 -0.056   0.007   0.001   0.004  -0.007
 -0.215   0.028   0.004   0.016  -0.027
  0.369  -0.049  -0.007  -0.027   0.046


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1348: real time      0.1348
    FORLOC:  cpu time      0.0116: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.40421    -2.37887     2.38926    -2.30034     1.33801    -8.76849
  Hartree    10.30611     8.79317     9.28120    -0.23143     0.13462    -0.88220
  E(xc)      -5.96229    -6.11614    -6.06653    -0.02404     0.01398    -0.09162
  Local     -25.96834   -16.39163   -19.48064     1.48208    -0.86208     5.64946
  n-local    -6.50344    -5.69471    -5.95568     0.12636    -0.07348     0.48161
  augment     0.22971     0.29978     0.27718     0.01096    -0.00637     0.04175
  Kinetic    16.49516    21.47469    19.86840     0.77787    -0.45246     2.96527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.01088    -0.00397     0.32296    -0.15854     0.09222    -0.60421
  in kB       1.61961    -0.00637     0.51744    -0.25401     0.14775    -0.96806
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.622      -0.006       0.524      -0.254       0.147      -0.964

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.184E+02 -.281E+01 -.107E+02   -.251E+02 0.384E+01 0.146E+02   0.498E+01 -.759E+00 -.289E+01   0.210E-05 0.774E-06 -.982E-05
   -.184E+02 0.281E+01 0.107E+02   0.251E+02 -.384E+01 -.146E+02   -.498E+01 0.759E+00 0.289E+01   -.210E-05 -.774E-06 0.982E-05
 -----------------------------------------------------------------------------------------------
   -.540E-11 -.772E-11 0.401E-11   0.000E+00 0.000E+00 0.000E+00   0.168E-12 0.153E-11 0.940E-11   0.449E-11 0.865E-11 -.312E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70005      5.04577      5.17446        -1.743587      0.266020      1.014219
      5.29995      4.95423      4.82554         1.743587     -0.266020     -1.014219
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444496 eV

  energy  without entropy=       -6.72444496  energy(sigma->0) =       -6.72444496
 d Force =-0.2059362E-05[ 0.381E-04,-0.422E-04]  d Energy = 0.2644475E-05-0.470E-05
 d Force = 0.1604034E-05[ 0.546E-03,-0.543E-03]  d Ewald  = 0.1604079E-05-0.444E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1375


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.002920
  kin. lattice  EKIN_LAT=         0.000000  (temperature   33.88 K)
  nose potential ES     =        -0.021585
  nose kinetic   EPS    =         0.019921
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723189 eV

  maximum distance moved by ions :      0.28E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7878: real time      1.7898


--------------------------------------- Ionic step      127  -------------------------------------------




--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3473: real time      0.3473

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6740941E-06  (-0.3112184E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.80158E-03    rms(broyden)= 0.79470E-03
  rms(prec ) = 0.87650E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460472
  -Hartree energ DENC   =       -28.38048358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681290
  PAW double counting   =        26.92819774      -26.98776106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950058
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444344 eV

  energy without entropy =       -6.72444344  energy(sigma->0) =       -6.72444344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1048
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1021027E-05  (-0.7699316E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.52132E-03    rms(broyden)= 0.52061E-03
  rms(prec ) = 0.57821E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7688
  2.7688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460472
  -Hartree energ DENC   =       -28.38044607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680748
  PAW double counting   =        26.92820115      -26.98776409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953408
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444446 eV

  energy without entropy =       -6.72444446  energy(sigma->0) =       -6.72444446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1903804E-05  (-0.6429837E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.39951E-04    rms(broyden)= 0.39361E-04
  rms(prec ) = 0.68001E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8411
  1.0407  2.6415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460472
  -Hartree energ DENC   =       -28.38049867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681440
  PAW double counting   =        26.92833281      -26.98789625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948980
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444636 eV

  energy without entropy =       -6.72444636  energy(sigma->0) =       -6.72444636


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5592024E-06  (-0.5844498E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460472
  -Hartree energ DENC   =       -28.38049364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681327
  PAW double counting   =        26.92830031      -26.98786370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949431
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444692 eV

  energy without entropy =       -6.72444692  energy(sigma->0) =       -6.72444692


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3708     alpha+bet : -0.0552

 val. band max:      -10.5547471572   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1654483495   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3892988078
 Fermi energy:       -10.4752942960

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1654      0.00000
      3       0.5260      0.00000
      4       0.9761      0.00000
      5       0.9883      0.00000
      6       1.3564      0.00000
      7       1.3731      0.00000
      8       1.3887      0.00000
      9       1.9556      0.00000
     10       2.2857      0.00000
     11       2.2962      0.00000
     12       2.7159      0.00000
     13       2.7345      0.00000
     14       2.7718      0.00000
     15       2.8507      0.00000
     16       2.8739      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.006  -0.009
 -4.041  -6.881   0.003   0.011  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.006   0.011   0.002  -0.330  -0.011
 -0.009  -0.019  -0.003  -0.011  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.056  -0.218   0.367
 -0.392   0.052   0.007   0.029  -0.049
 -0.056   0.007   0.001   0.004  -0.007
 -0.218   0.029   0.004   0.016  -0.027
  0.367  -0.049  -0.007  -0.027   0.045


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0983: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.26640    -2.38213     2.53033    -2.27923     1.35003    -8.84790
  Hartree    10.29201     8.79284     9.29564    -0.22931     0.13583    -0.89019
  E(xc)      -5.96372    -6.11618    -6.06505    -0.02382     0.01411    -0.09245
  Local     -25.87906   -16.38952   -19.57202     1.46849    -0.86983     5.70062
  n-local    -6.49590    -5.69453    -5.96339     0.12520    -0.07415     0.48597
  augment     0.23036     0.29979     0.27652     0.01086    -0.00643     0.04213
  Kinetic    16.54157    21.47578    19.82089     0.77073    -0.45652     2.99211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.00139    -0.00420     0.33267    -0.15708     0.09305    -0.60970
  in kB       1.60441    -0.00672     0.53299    -0.25168     0.14907    -0.97685
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.607      -0.007       0.541      -0.252       0.148      -0.973

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.109E+02   -.250E+02 0.382E+01 0.148E+02   0.495E+01 -.756E+00 -.293E+01   -.164E-05 0.109E-05 -.132E-04
   -.183E+02 0.280E+01 0.109E+02   0.250E+02 -.382E+01 -.148E+02   -.495E+01 0.756E+00 0.293E+01   0.164E-05 -.109E-05 0.132E-04
 -----------------------------------------------------------------------------------------------
   0.160E-10 -.612E-12 -.452E-11   0.000E+00 0.000E+00 0.000E+00   0.356E-11 0.219E-12 -.110E-10   -.129E-10 0.563E-13 0.245E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70142      5.04556      5.17685        -1.735634      0.264785      1.028088
      5.29858      4.95444      4.82315         1.735634     -0.264785     -1.028088
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444692 eV

  energy  without entropy=       -6.72444692  energy(sigma->0) =       -6.72444692
 d Force = 0.3110424E-06[ 0.446E-04,-0.439E-04]  d Energy = 0.1960325E-05-0.165E-05
 d Force = 0.1705262E-05[ 0.640E-03,-0.637E-03]  d Ewald  = 0.1705323E-05-0.608E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1369: real time      0.1369


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.003450
  kin. lattice  EKIN_LAT=         0.000000  (temperature   40.04 K)
  nose potential ES     =        -0.025888
  nose kinetic   EPS    =         0.023698
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723186 eV

  maximum distance moved by ions :      0.30E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7914: real time      1.7931


--------------------------------------- Ionic step      128  -------------------------------------------




--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0261: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3455

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2602311E-05  (-0.3703324E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.87623E-03    rms(broyden)= 0.86865E-03
  rms(prec ) = 0.95849E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460290
  -Hartree energ DENC   =       -28.38048146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681248
  PAW double counting   =        26.92823788      -26.98780119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950081
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444376 eV

  energy without entropy =       -6.72444376  energy(sigma->0) =       -6.72444376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1126129E-05  (-0.8639283E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.56750E-03    rms(broyden)= 0.56674E-03
  rms(prec ) = 0.62952E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7557
  2.7557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460290
  -Hartree energ DENC   =       -28.38041521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680279
  PAW double counting   =        26.92824487      -26.98780755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955911
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444489 eV

  energy without entropy =       -6.72444489  energy(sigma->0) =       -6.72444489


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3285

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1919307E-05  (-0.7691269E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.41873E-04    rms(broyden)= 0.41218E-04
  rms(prec ) = 0.71677E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8410
  1.0390  2.6431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460290
  -Hartree energ DENC   =       -28.38050359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681511
  PAW double counting   =        26.92845348      -26.98801698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948416
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444680 eV

  energy without entropy =       -6.72444680  energy(sigma->0) =       -6.72444680


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1300: real time      0.1300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5615521E-06  (-0.6683436E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460290
  -Hartree energ DENC   =       -28.38049444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681339
  PAW double counting   =        26.92840709      -26.98797049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949224
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444737 eV

  energy without entropy =       -6.72444737  energy(sigma->0) =       -6.72444737


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3698     alpha+bet : -0.0552

 val. band max:      -10.5547461220   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1645797710   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3901663510
 Fermi energy:       -10.4752898633

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1646      0.00000
      3       0.5259      0.00000
      4       0.9765      0.00000
      5       0.9890      0.00000
      6       1.3585      0.00000
      7       1.3736      0.00000
      8       1.3894      0.00000
      9       1.9574      0.00000
     10       2.2868      0.00000
     11       2.2965      0.00000
     12       2.7163      0.00000
     13       2.7349      0.00000
     14       2.7726      0.00000
     15       2.8527      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
 -2.344  -4.041   0.001   0.006  -0.009
 -4.041  -6.881   0.003   0.011  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.006   0.011   0.002  -0.330  -0.011
 -0.009  -0.019  -0.003  -0.011  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.056  -0.221   0.366
 -0.392   0.052   0.007   0.029  -0.048
 -0.056   0.007   0.001   0.004  -0.007
 -0.221   0.029   0.004   0.016  -0.027
  0.366  -0.048  -0.007  -0.027   0.045


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0841: real time      0.0842
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0983: real time      0.0983
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.11468    -2.38572     2.68564    -2.25600     1.36276    -8.93201
  Hartree    10.27648     8.79247     9.31153    -0.22697     0.13711    -0.89865
  E(xc)      -5.96530    -6.11621    -6.06344    -0.02357     0.01424    -0.09333
  Local     -25.78077   -16.38719   -19.67263     1.45352    -0.87802     5.75481
  n-local    -6.48760    -5.69434    -5.97189     0.12392    -0.07484     0.49059
  augment     0.23107     0.29981     0.27579     0.01075    -0.00649     0.04253
  Kinetic    16.59268    21.47699    19.76857     0.76287    -0.46083     3.02056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.99098    -0.00444     0.34333    -0.15548     0.09392    -0.61550
  in kB       1.58772    -0.00712     0.55007    -0.24911     0.15048    -0.98613
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     1.591      -0.007       0.559      -0.250       0.150      -0.981

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.278E+01 -.110E+02   -.249E+02 0.380E+01 0.150E+02   0.493E+01 -.752E+00 -.298E+01   -.267E-05 0.119E-05 -.154E-04
   -.183E+02 0.278E+01 0.110E+02   0.249E+02 -.380E+01 -.150E+02   -.493E+01 0.752E+00 0.298E+01   0.267E-05 -.119E-05 0.154E-04
 -----------------------------------------------------------------------------------------------
   0.190E-10 -.227E-11 -.977E-11   0.000E+00 0.000E+00 0.000E+00   0.680E-11 -.676E-11 0.666E-13   -.151E-10 0.140E-11 0.746E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70294      5.04532      5.17944        -1.726831      0.263418      1.043143
      5.29706      4.95468      4.82056         1.726831     -0.263418     -1.043143
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444737 eV

  energy  without entropy=       -6.72444737  energy(sigma->0) =       -6.72444737
 d Force = 0.3004964E-06[ 0.530E-04,-0.524E-04]  d Energy = 0.4454743E-06-0.145E-06
 d Force = 0.1820347E-05[ 0.762E-03,-0.758E-03]  d Ewald  = 0.1820422E-05-0.749E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1385: real time      0.1385


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.004136
  kin. lattice  EKIN_LAT=         0.000000  (temperature   47.99 K)
  nose potential ES     =        -0.030559
  nose kinetic   EPS    =         0.027690
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723180 eV

  maximum distance moved by ions :      0.33E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0913: real time      0.0914
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0106: real time      0.0106
     LOOP+:  cpu time      1.8059: real time      1.8077


--------------------------------------- Ionic step      129  -------------------------------------------




--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0695
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1083: real time      0.1083
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3503: real time      0.3503

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3682618E-05  (-0.4468952E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448709 magnetization 

 Broyden mixing:
  rms(total) = 0.96327E-03    rms(broyden)= 0.95491E-03
  rms(prec ) = 0.10541E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460095
  -Hartree energ DENC   =       -28.38048015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681273
  PAW double counting   =        26.92832642      -26.98788968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949982
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444312 eV

  energy without entropy =       -6.72444312  energy(sigma->0) =       -6.72444312


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1060: real time      0.1060
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3291: real time      0.3292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1442389E-05  (-0.1041658E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.62349E-03    rms(broyden)= 0.62266E-03
  rms(prec ) = 0.69166E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7521
  2.7521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460095
  -Hartree energ DENC   =       -28.38040941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680217
  PAW double counting   =        26.92842750      -26.98799004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956217
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444456 eV

  energy without entropy =       -6.72444456  energy(sigma->0) =       -6.72444456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1100: real time      0.1101
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3329: real time      0.3331

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2200758E-05  (-0.9254709E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.45282E-04    rms(broyden)= 0.44547E-04
  rms(prec ) = 0.78063E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8406
  1.0369  2.6443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460095
  -Hartree energ DENC   =       -28.38050164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681509
  PAW double counting   =        26.92862454      -26.98818801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948413
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444677 eV

  energy without entropy =       -6.72444677  energy(sigma->0) =       -6.72444677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6520986E-06  (-0.7944614E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460095
  -Hartree energ DENC   =       -28.38049415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681358
  PAW double counting   =        26.92857586      -26.98813924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949085
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444742 eV

  energy without entropy =       -6.72444742  energy(sigma->0) =       -6.72444742


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3700     alpha+bet : -0.0552

 val. band max:      -10.5547454239   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1647899693   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3899554546
 Fermi energy:       -10.4752930798

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1648      0.00000
      3       0.5258      0.00000
      4       0.9764      0.00000
      5       0.9894      0.00000
      6       1.3590      0.00000
      7       1.3725      0.00000
      8       1.3892      0.00000
      9       1.9571      0.00000
     10       2.2864      0.00000
     11       2.2962      0.00000
     12       2.7159      0.00000
     13       2.7348      0.00000
     14       2.7730      0.00000
     15       2.8529      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
 -2.344  -4.041   0.001   0.006  -0.009
 -4.041  -6.881   0.003   0.012  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.006   0.012   0.002  -0.329  -0.011
 -0.009  -0.019  -0.003  -0.011  -0.318
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.055  -0.224   0.363
 -0.392   0.052   0.007   0.030  -0.048
 -0.055   0.007   0.001   0.004  -0.007
 -0.224   0.030   0.004   0.017  -0.027
  0.363  -0.048  -0.007  -0.027   0.045


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1387: real time      0.1387
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.94638    -2.38970     2.85792    -2.23022     1.37627    -9.02136
  Hartree    10.25925     8.79206     9.32917    -0.22438     0.13847    -0.90764
  E(xc)      -5.96705    -6.11626    -6.06164    -0.02330     0.01438    -0.09426
  Local     -25.67174   -16.38461   -19.78424     1.43691    -0.88673     5.81237
  n-local    -6.47839    -5.69412    -5.98131     0.12250    -0.07559     0.49550
  augment     0.23186     0.29983     0.27498     0.01062    -0.00656     0.04296
  Kinetic    16.64938    21.47833    19.71053     0.75415    -0.46540     3.05078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.97942    -0.00472     0.35515    -0.15371     0.09485    -0.62165
  in kB       1.56921    -0.00755     0.56901    -0.24627     0.15197    -0.99600
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.72 kB
  Total+kin.     1.573      -0.007       0.580      -0.247       0.151      -0.990

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+02 -.277E+01 -.112E+02   -.248E+02 0.378E+01 0.153E+02   0.490E+01 -.747E+00 -.302E+01   -.378E-05 0.139E-05 -.166E-04
   -.181E+02 0.277E+01 0.112E+02   0.248E+02 -.378E+01 -.153E+02   -.490E+01 0.747E+00 0.302E+01   0.378E-05 -.139E-05 0.166E-04
 -----------------------------------------------------------------------------------------------
   0.754E-11 -.828E-12 -.421E-11   0.000E+00 0.000E+00 0.000E+00   -.169E-13 -.669E-11 0.662E-11   -.620E-11 0.351E-12 0.278E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70462      5.04506      5.18227        -1.717012      0.261895      1.059586
      5.29538      4.95494      4.81773         1.717012     -0.261895     -1.059586
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444742 eV

  energy  without entropy=       -6.72444742  energy(sigma->0) =       -6.72444742
 d Force = 0.2787203E-06[ 0.638E-04,-0.633E-04]  d Energy = 0.5107472E-07 0.228E-06
 d Force = 0.1949264E-05[ 0.919E-03,-0.915E-03]  d Ewald  = 0.1949359E-05-0.942E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1405: real time      0.1405


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.005026
  kin. lattice  EKIN_LAT=         0.000000  (temperature   58.33 K)
  nose potential ES     =        -0.035587
  nose kinetic   EPS    =         0.031837
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723171 eV

  maximum distance moved by ions :      0.37E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0872: real time      0.0872
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.8126: real time      1.8142


--------------------------------------- Ionic step      130  -------------------------------------------




--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4816811E-05  (-0.5466527E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448708 magnetization 

 Broyden mixing:
  rms(total) = 0.10651E-02    rms(broyden)= 0.10558E-02
  rms(prec ) = 0.11656E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459886
  -Hartree energ DENC   =       -28.38048160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681358
  PAW double counting   =        26.92848187      -26.98804511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949597
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444195 eV

  energy without entropy =       -6.72444195  energy(sigma->0) =       -6.72444195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3348: real time      0.3349

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1879865E-05  (-0.1287747E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.68977E-03    rms(broyden)= 0.68884E-03
  rms(prec ) = 0.76515E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7533
  2.7533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459886
  -Hartree energ DENC   =       -28.38040153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680160
  PAW double counting   =        26.92862750      -26.98818992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956677
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444383 eV

  energy without entropy =       -6.72444383  energy(sigma->0) =       -6.72444383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3264: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2637308E-05  (-0.1134665E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.50136E-04    rms(broyden)= 0.49318E-04
  rms(prec ) = 0.86277E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8404
  1.0363  2.6446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459886
  -Hartree energ DENC   =       -28.38050391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681585
  PAW double counting   =        26.92888307      -26.98844652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948024
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444647 eV

  energy without entropy =       -6.72444647  energy(sigma->0) =       -6.72444647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1243: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7858430E-06  (-0.9829542E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459886
  -Hartree energ DENC   =       -28.38049601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681421
  PAW double counting   =        26.92882483      -26.98838818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948740
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444725 eV

  energy without entropy =       -6.72444725  energy(sigma->0) =       -6.72444725


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3706     alpha+bet : -0.0552

 val. band max:      -10.5547436979   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1654012280   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3893424699
 Fermi energy:       -10.4752973602

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1654      0.00000
      3       0.5257      0.00000
      4       0.9761      0.00000
      5       0.9895      0.00000
      6       1.3588      0.00000
      7       1.3709      0.00000
      8       1.3889      0.00000
      9       1.9562      0.00000
     10       2.2855      0.00000
     11       2.2955      0.00000
     12       2.7153      0.00000
     13       2.7345      0.00000
     14       2.7731      0.00000
     15       2.8522      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
 -2.344  -4.041   0.001   0.006  -0.009
 -4.041  -6.881   0.003   0.012  -0.019
  0.001   0.003  -0.336   0.002  -0.003
  0.006   0.012   0.002  -0.329  -0.011
 -0.009  -0.019  -0.003  -0.011  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.055  -0.228   0.361
 -0.392   0.052   0.007   0.030  -0.048
 -0.055   0.007   0.001   0.004  -0.007
 -0.228   0.030   0.004   0.018  -0.028
  0.361  -0.048  -0.007  -0.028   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1437: real time      0.1437
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0849: real time      0.0849
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0982: real time      0.0982
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.75833    -2.39414     3.05042    -2.20143     1.39063    -9.11642
  Hartree    10.24000     8.79161     9.34887    -0.22148     0.13992    -0.91721
  E(xc)      -5.96901    -6.11630    -6.05964    -0.02300     0.01453    -0.09526
  Local     -25.54991   -16.38173   -19.90895     1.41836    -0.89598     5.87363
  n-local    -6.46811    -5.69387    -5.99184     0.12092    -0.07638     0.50072
  augment     0.23274     0.29985     0.27407     0.01049    -0.00662     0.04342
  Kinetic    16.71274    21.47983    19.64568     0.74441    -0.47025     3.08293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.96652    -0.00502     0.36835    -0.15173     0.09584    -0.62820
  in kB       1.54853    -0.00804     0.59016    -0.24310     0.15355    -1.00649
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.553      -0.008       0.603      -0.244       0.152      -0.999

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.180E+02 -.275E+01 -.114E+02   -.246E+02 0.375E+01 0.155E+02   0.487E+01 -.743E+00 -.308E+01   -.452E-05 0.158E-05 -.183E-04
   -.180E+02 0.275E+01 0.114E+02   0.246E+02 -.375E+01 -.155E+02   -.487E+01 0.743E+00 0.308E+01   0.452E-05 -.158E-05 0.183E-04
 -----------------------------------------------------------------------------------------------
   0.495E-11 -.695E-12 -.160E-11   0.000E+00 0.000E+00 0.000E+00   -.259E-11 0.102E-11 0.112E-11   -.420E-11 0.457E-12 0.847E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70652      5.04477      5.18538        -1.705975      0.260184      1.077653
      5.29348      4.95523      4.81462         1.705975     -0.260184     -1.077653
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444725 eV

  energy  without entropy=       -6.72444725  energy(sigma->0) =       -6.72444725
 d Force = 0.2010396E-06[ 0.779E-04,-0.775E-04]  d Energy =-0.1658947E-06 0.367E-06
 d Force = 0.2091040E-05[ 0.112E-02,-0.112E-02]  d Ewald  = 0.2091166E-05-0.126E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1403: real time      0.1405


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.006190
  kin. lattice  EKIN_LAT=         0.000000  (temperature   71.84 K)
  nose potential ES     =        -0.040958
  nose kinetic   EPS    =         0.036056
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723159 eV

  maximum distance moved by ions :      0.41E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0921: real time      0.0921
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0106
     LOOP+:  cpu time      1.8163: real time      1.8183


--------------------------------------- Ionic step      131  -------------------------------------------




--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3457

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6307027E-05  (-0.6773934E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448707 magnetization 

 Broyden mixing:
  rms(total) = 0.11856E-02    rms(broyden)= 0.11752E-02
  rms(prec ) = 0.12975E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459662
  -Hartree energ DENC   =       -28.38048250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681455
  PAW double counting   =        26.92871187      -26.98827508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949204
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444016 eV

  energy without entropy =       -6.72444016  energy(sigma->0) =       -6.72444016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1086: real time      0.1086
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3327: real time      0.3328

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2381984E-05  (-0.1597792E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.76781E-03    rms(broyden)= 0.76677E-03
  rms(prec ) = 0.85171E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7532
  2.7532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459662
  -Hartree energ DENC   =       -28.38039032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680075
  PAW double counting   =        26.92889927      -26.98846154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957375
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444254 eV

  energy without entropy =       -6.72444254  energy(sigma->0) =       -6.72444254


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1056: real time      0.1056
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3287: real time      0.3290

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3316661E-05  (-0.1407645E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.55755E-04    rms(broyden)= 0.54840E-04
  rms(prec ) = 0.96072E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8404
  1.0360  2.6448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459662
  -Hartree energ DENC   =       -28.38050926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681719
  PAW double counting   =        26.92924244      -26.98880589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444586 eV

  energy without entropy =       -6.72444586  energy(sigma->0) =       -6.72444586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9386556E-06  (-0.1215945E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459662
  -Hartree energ DENC   =       -28.38049936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681518
  PAW double counting   =        26.92916870      -26.98873204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948233
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444680 eV

  energy without entropy =       -6.72444680  energy(sigma->0) =       -6.72444680


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3714     alpha+bet : -0.0552

 val. band max:      -10.5547411628   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1661980165   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3885431463
 Fermi energy:       -10.4753017529

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1662      0.00000
      3       0.5255      0.00000
      4       0.9757      0.00000
      5       0.9896      0.00000
      6       1.3583      0.00000
      7       1.3691      0.00000
      8       1.3884      0.00000
      9       1.9552      0.00000
     10       2.2844      0.00000
     11       2.2945      0.00000
     12       2.7147      0.00000
     13       2.7341      0.00000
     14       2.7730      0.00000
     15       2.8512      0.00000
     16       2.8716      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.006  -0.009
 -4.041  -6.881   0.003   0.012  -0.018
  0.001   0.003  -0.336   0.002  -0.003
  0.006   0.012   0.002  -0.329  -0.011
 -0.009  -0.018  -0.003  -0.011  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.055  -0.232   0.359
 -0.392   0.052   0.007   0.031  -0.047
 -0.055   0.007   0.001   0.004  -0.007
 -0.232   0.031   0.004   0.018  -0.028
  0.359  -0.047  -0.007  -0.028   0.043


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1369: real time      0.1371
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0986: real time      0.0986
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.54672    -2.39915     3.26702    -2.16902     1.40589    -9.21757
  Hartree    10.21834     8.79110     9.37105    -0.21822     0.14145    -0.92739
  E(xc)      -5.97121    -6.11636    -6.05739    -0.02266     0.01469    -0.09631
  Local     -25.41283   -16.37849   -20.04927     1.39748    -0.90581     5.93879
  n-local    -6.45653    -5.69360    -6.00368     0.11914    -0.07722     0.50627
  augment     0.23373     0.29987     0.27304     0.01033    -0.00670     0.04390
  Kinetic    16.78403    21.48151    19.57270     0.73345    -0.47542     3.11714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.95200    -0.00536     0.38320    -0.14950     0.09689    -0.63517
  in kB       1.52527    -0.00859     0.61396    -0.23953     0.15523    -1.01766
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.531      -0.008       0.630      -0.240       0.154      -1.008

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+02 -.273E+01 -.116E+02   -.244E+02 0.373E+01 0.158E+02   0.483E+01 -.737E+00 -.313E+01   -.509E-05 0.176E-05 -.203E-04
   -.179E+02 0.273E+01 0.116E+02   0.244E+02 -.373E+01 -.158E+02   -.483E+01 0.737E+00 0.313E+01   0.509E-05 -.176E-05 0.203E-04
 -----------------------------------------------------------------------------------------------
   0.496E-11 -.853E-12 -.152E-11   0.000E+00 0.000E+00 0.000E+00   -.524E-12 -.346E-11 0.622E-12   -.401E-11 0.707E-12 0.129E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70867      5.04443      5.18883        -1.693472      0.258249      1.097620
      5.29133      4.95557      4.81117         1.693472     -0.258249     -1.097620
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444680 eV

  energy  without entropy=       -6.72444680  energy(sigma->0) =       -6.72444680
 d Force = 0.3165318E-07[ 0.963E-04,-0.962E-04]  d Energy =-0.4555698E-06 0.487E-06
 d Force = 0.2243106E-05[ 0.139E-02,-0.139E-02]  d Ewald  = 0.2243274E-05-0.168E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1386: real time      0.1386


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.007720
  kin. lattice  EKIN_LAT=         0.000000  (temperature   89.59 K)
  nose potential ES     =        -0.046651
  nose kinetic   EPS    =         0.040236
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723142 eV

  maximum distance moved by ions :      0.46E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0843: real time      0.0843
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.8012: real time      1.8031


--------------------------------------- Ionic step      132  -------------------------------------------




--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1050
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8340800E-05  (-0.8496101E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448705 magnetization 

 Broyden mixing:
  rms(total) = 0.13280E-02    rms(broyden)= 0.13162E-02
  rms(prec ) = 0.14532E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459429
  -Hartree energ DENC   =       -28.38048281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681567
  PAW double counting   =        26.92902909      -26.98859227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948792
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443752 eV

  energy without entropy =       -6.72443752  energy(sigma->0) =       -6.72443752


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0487: real time      0.0488
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3039668E-05  (-0.2001824E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.85981E-03    rms(broyden)= 0.85864E-03
  rms(prec ) = 0.95378E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7524
  2.7524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459429
  -Hartree energ DENC   =       -28.38037527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679952
  PAW double counting   =        26.92926794      -26.98883000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958346
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444056 eV

  energy without entropy =       -6.72444056  energy(sigma->0) =       -6.72444056


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4223981E-05  (-0.1767080E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.62291E-04    rms(broyden)= 0.61260E-04
  rms(prec ) = 0.10765E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8403
  1.0357  2.6449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459429
  -Hartree energ DENC   =       -28.38051639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681891
  PAW double counting   =        26.92971653      -26.98927999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946456
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444478 eV

  energy without entropy =       -6.72444478  energy(sigma->0) =       -6.72444478


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1050
    MIXING:  cpu time      0.0993: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time      0.3297: real time      0.3298

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1131977E-05  (-0.1515843E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.35757E-04    rms(broyden)= 0.35676E-04
  rms(prec ) = 0.81094E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2078
  1.0116  3.1196  2.4924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459429
  -Hartree energ DENC   =       -28.38050360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681637
  PAW double counting   =        26.92962197      -26.98918529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947607
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444591 eV

  energy without entropy =       -6.72444591  energy(sigma->0) =       -6.72444591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0995: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      0.3295: real time      0.3296

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1917650E-05  (-0.9266756E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.11214E-04    rms(broyden)= 0.11201E-04
  rms(prec ) = 0.34260E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0524
  3.3159  2.6426  0.9979  1.2531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459429
  -Hartree energ DENC   =       -28.38048179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681207
  PAW double counting   =        26.92944659      -26.98900971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949571
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444783 eV

  energy without entropy =       -6.72444783  energy(sigma->0) =       -6.72444783


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.1002: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time      0.3344: real time      0.3345

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1628007E-05  (-0.5072199E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.11679E-04    rms(broyden)= 0.11679E-04
  rms(prec ) = 0.20973E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4173
  4.6457  2.9351  2.5458  1.0109  0.9488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459429
  -Hartree energ DENC   =       -28.38048001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681078
  PAW double counting   =        26.92946404      -26.98902720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949779
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444946 eV

  energy without entropy =       -6.72444946  energy(sigma->0) =       -6.72444946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1303: real time      0.1303

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8993070E-06  (-0.2252566E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459429
  -Hartree energ DENC   =       -28.38048289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681064
  PAW double counting   =        26.92951820      -26.98908144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949559
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445036 eV

  energy without entropy =       -6.72445036  energy(sigma->0) =       -6.72445036


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3686     alpha+bet : -0.0552

 val. band max:      -10.5547477928   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1632714499   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3914763429
 Fermi energy:       -10.4752522542

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1633      0.00000
      3       0.5272      0.00000
      4       0.9771      0.00000
      5       0.9835      0.00000
      6       1.3545      0.00000
      7       1.3823      0.00000
      8       1.3899      0.00000
      9       1.9679      0.00000
     10       2.2897      0.00000
     11       2.2944      0.00000
     12       2.7238      0.00000
     13       2.7347      0.00000
     14       2.7633      0.00000
     15       2.8499      0.00000
     16       2.8811      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.006  -0.009
 -4.041  -6.881   0.003   0.012  -0.018
  0.001   0.003  -0.336   0.002  -0.003
  0.006   0.012   0.002  -0.329  -0.011
 -0.009  -0.018  -0.003  -0.011  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.054  -0.237   0.355
 -0.392   0.052   0.007   0.031  -0.047
 -0.054   0.007   0.001   0.004  -0.006
 -0.237   0.031   0.004   0.019  -0.028
  0.355  -0.047  -0.006  -0.028   0.043


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0118: real time      0.0117
    MIXING:  cpu time      0.1003: real time      0.1004
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.30705    -2.40481     3.51236    -2.13232     1.42207    -9.32492
  Hartree    10.19385     8.79052     9.39611    -0.21453     0.14308    -0.93817
  E(xc)      -5.97371    -6.11641    -6.05483    -0.02228     0.01486    -0.09744
  Local     -25.25761   -16.37482   -20.20814     1.37384    -0.91624     6.00793
  n-local    -6.44342    -5.69329    -6.01710     0.11713    -0.07811     0.51216
  augment     0.23485     0.29990     0.27187     0.01015    -0.00678     0.04441
  Kinetic    16.86461    21.48341    19.49020     0.72107    -0.48088     3.15336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.93537    -0.00575     0.40021    -0.14695     0.09801    -0.64265
  in kB       1.49863    -0.00921     0.64120    -0.23544     0.15703    -1.02964
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.507      -0.009       0.661      -0.237       0.155      -1.017

 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
 -----------------------------------------------------------------------------------------------
   0.177E+02 -.271E+01 -.118E+02   -.242E+02 0.369E+01 0.162E+02   0.479E+01 -.731E+00 -.320E+01   0.306E-05 -.152E-06 -.105E-05
   -.177E+02 0.271E+01 0.118E+02   0.242E+02 -.369E+01 -.162E+02   -.479E+01 0.731E+00 0.320E+01   -.306E-05 0.152E-06 0.105E-05
 -----------------------------------------------------------------------------------------------
   0.161E-11 -.240E-12 -.123E-11   0.000E+00 0.000E+00 0.000E+00   0.208E-12 0.440E-11 -.911E-11   -.156E-11 0.341E-12 0.854E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71113      5.04405      5.19265        -1.679189      0.256043      1.119820
      5.28887      4.95595      4.80735         1.679189     -0.256043     -1.119820
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445036 eV

  energy  without entropy=       -6.72445036  energy(sigma->0) =       -6.72445036
 d Force =-0.1640528E-06[ 0.121E-03,-0.121E-03]  d Energy = 0.3561136E-05-0.373E-05
 d Force = 0.2326739E-05[ 0.175E-02,-0.174E-02]  d Ewald  = 0.2326959E-05-0.220E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1387: real time      0.1387


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724450  see above
  kinetic energy EKIN   =         0.009739
  kin. lattice  EKIN_LAT=         0.000000  (temperature  113.02 K)
  nose potential ES     =        -0.052643
  nose kinetic   EPS    =         0.044230
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723124 eV

  maximum distance moved by ions :      0.51E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0840: real time      0.0841
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.7963: real time      2.7985


--------------------------------------- Ionic step      133  -------------------------------------------




--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1071
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3537: real time      0.3538

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1242440E-04  (-0.1077051E-02)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448699 magnetization 

 Broyden mixing:
  rms(total) = 0.14951E-02    rms(broyden)= 0.14820E-02
  rms(prec ) = 0.16326E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459174
  -Hartree energ DENC   =       -28.38047065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681330
  PAW double counting   =        26.92946068      -26.98902380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949473
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443703 eV

  energy without entropy =       -6.72443703  energy(sigma->0) =       -6.72443703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3343: real time      0.3345

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4420332E-05  (-0.2694360E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.97234E-03    rms(broyden)= 0.97102E-03
  rms(prec ) = 0.10773E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7667
  2.7667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459174
  -Hartree energ DENC   =       -28.38032426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679220
  PAW double counting   =        26.92975095      -26.98931242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10962609
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444145 eV

  energy without entropy =       -6.72444145  energy(sigma->0) =       -6.72444145


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3338: real time      0.3338

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4464562E-05  (-0.2450998E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.73303E-04    rms(broyden)= 0.72168E-04
  rms(prec ) = 0.11316E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8431
  1.0428  2.6435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459174
  -Hartree energ DENC   =       -28.38052485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681912
  PAW double counting   =        26.93030934      -26.98987290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444592 eV

  energy without entropy =       -6.72444592  energy(sigma->0) =       -6.72444592


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1055
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3312: real time      0.3315

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1012371E-05  (-0.2157506E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.38405E-04    rms(broyden)= 0.38309E-04
  rms(prec ) = 0.80431E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1927
  1.0105  3.0859  2.4818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459174
  -Hartree energ DENC   =       -28.38050204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681517
  PAW double counting   =        26.93018074      -26.98974405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947492
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444693 eV

  energy without entropy =       -6.72444693  energy(sigma->0) =       -6.72444693


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0321: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0995: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time      0.3361: real time      0.3363

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1033449E-05  (-0.7887586E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.10802E-04    rms(broyden)= 0.10785E-04
  rms(prec ) = 0.30841E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0234
  3.2725  2.6346  0.9959  1.1904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459174
  -Hartree energ DENC   =       -28.38047567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681075
  PAW double counting   =        26.92998138      -26.98954444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949814
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444796 eV

  energy without entropy =       -6.72444796  energy(sigma->0) =       -6.72444796


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.1002: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time      0.3321: real time      0.3322

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1012094E-05  (-0.2984301E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.99520E-05    rms(broyden)= 0.99512E-05
  rms(prec ) = 0.20118E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3390
  4.2833  2.8942  2.5511  1.0082  0.9581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459174
  -Hartree energ DENC   =       -28.38047488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681007
  PAW double counting   =        26.92999386      -26.98955696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949924
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444898 eV

  energy without entropy =       -6.72444898  energy(sigma->0) =       -6.72444898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0324: real time      0.0324
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1315: real time      0.1315

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8870508E-06  (-0.2725432E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459174
  -Hartree energ DENC   =       -28.38048114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681050
  PAW double counting   =        26.93005914      -26.98962235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949418
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444986 eV

  energy without entropy =       -6.72444986  energy(sigma->0) =       -6.72444986


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3682     alpha+bet : -0.0552

 val. band max:      -10.5547470922   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1629668388   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3917802534
 Fermi energy:       -10.4752563793

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1630      0.00000
      3       0.5267      0.00000
      4       0.9771      0.00000
      5       0.9847      0.00000
      6       1.3567      0.00000
      7       1.3811      0.00000
      8       1.3902      0.00000
      9       1.9679      0.00000
     10       2.2899      0.00000
     11       2.2950      0.00000
     12       2.7230      0.00000
     13       2.7347      0.00000
     14       2.7648      0.00000
     15       2.8520      0.00000
     16       2.8803      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.006  -0.009
 -4.041  -6.881   0.003   0.012  -0.018
  0.001   0.003  -0.336   0.002  -0.003
  0.006   0.012   0.002  -0.328  -0.011
 -0.009  -0.018  -0.003  -0.011  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.054  -0.242   0.352
 -0.392   0.052   0.007   0.032  -0.047
 -0.054   0.007   0.001   0.004  -0.006
 -0.242   0.032   0.004   0.020  -0.029
  0.352  -0.047  -0.006  -0.029   0.042


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1370: real time      0.1370
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0883: real time      0.0883
    FORHAR:  cpu time      0.0127: real time      0.0127
    MIXING:  cpu time      0.1006: real time      0.1006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.03393    -2.41126     3.79192    -2.09051     1.43912    -9.43823
  Hartree    10.16590     8.78985     9.42472    -0.21033     0.14479    -0.94957
  E(xc)      -5.97655    -6.11648    -6.05192    -0.02184     0.01504    -0.09862
  Local     -25.08068   -16.37064   -20.38925     1.34690    -0.92722     6.08093
  n-local    -6.42848    -5.69293    -6.03239     0.11483    -0.07904     0.51839
  augment     0.23614     0.29993     0.27053     0.00995    -0.00687     0.04496
  Kinetic    16.95661    21.48559    19.39603     0.70693    -0.48664     3.19168
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91661    -0.00619     0.41939    -0.14407     0.09918    -0.65046
  in kB       1.46857    -0.00992     0.67194    -0.23083     0.15890    -1.04215
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     1.479      -0.010       0.696      -0.232       0.156      -1.026

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.176E+02 -.268E+01 -.121E+02   -.240E+02 0.366E+01 0.165E+02   0.474E+01 -.723E+00 -.327E+01   0.337E-05 -.203E-06 -.492E-06
   -.176E+02 0.268E+01 0.121E+02   0.240E+02 -.366E+01 -.165E+02   -.474E+01 0.723E+00 0.327E+01   -.337E-05 0.203E-06 0.492E-06
 -----------------------------------------------------------------------------------------------
   -.327E-12 0.355E-14 -.224E-12   0.000E+00 0.000E+00 0.000E+00   -.326E-11 0.888E-11 0.256E-12   0.160E-12 0.438E-14 -.155E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71395      5.04361      5.19691        -1.662770      0.253517      1.144573
      5.28605      4.95639      4.80309         1.662770     -0.253517     -1.144573
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444986 eV

  energy  without entropy=       -6.72444986  energy(sigma->0) =       -6.72444986
 d Force =-0.4345084E-06[ 0.153E-03,-0.153E-03]  d Energy =-0.4938460E-06 0.593E-07
 d Force = 0.2552978E-05[ 0.221E-02,-0.221E-02]  d Ewald  = 0.2553288E-05-0.310E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1380: real time      0.1381


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724450  see above
  kinetic energy EKIN   =         0.012412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  144.04 K)
  nose potential ES     =        -0.058899
  nose kinetic   EPS    =         0.047841
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723095 eV

  maximum distance moved by ions :      0.58E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.409 BETA=-1.438
    WAVPRE:  cpu time      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      2.8304: real time      2.8330


--------------------------------------- Ionic step      134  -------------------------------------------




--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0376: real time      0.0375
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3554: real time      0.3555

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3937247E-05  (-0.5316363E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.14315E-04    rms(broyden)= 0.14294E-04
  rms(prec ) = 0.44446E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458905
  -Hartree energ DENC   =       -28.38048179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681335
  PAW double counting   =        26.93063862      -26.99020164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948906
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444504 eV

  energy without entropy =       -6.72444504  energy(sigma->0) =       -6.72444504


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1273: real time      0.1273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7560453E-06  (-0.7469509E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458905
  -Hartree energ DENC   =       -28.38046601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681054
  PAW double counting   =        26.93063110      -26.99019406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950285
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444580 eV

  energy without entropy =       -6.72444580  energy(sigma->0) =       -6.72444580


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3740     alpha+bet : -0.0552

 val. band max:      -10.5547514258   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1686416303   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3861097954
 Fermi energy:       -10.4753276613

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1686      0.00000
      3       0.5245      0.00000
      4       0.9745      0.00000
      5       0.9890      0.00000
      6       1.3543      0.00000
      7       1.3666      0.00000
      8       1.3863      0.00000
      9       1.9524      0.00000
     10       2.2812      0.00000
     11       2.2922      0.00000
     12       2.7130      0.00000
     13       2.7324      0.00000
     14       2.7710      0.00000
     15       2.8471      0.00000
     16       2.8690      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.006  -0.009
 -4.041  -6.881   0.003   0.013  -0.018
  0.001   0.003  -0.336   0.002  -0.002
  0.006   0.013   0.002  -0.328  -0.011
 -0.009  -0.018  -0.002  -0.011  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.053  -0.248   0.348
 -0.392   0.052   0.007   0.033  -0.046
 -0.053   0.007   0.001   0.004  -0.006
 -0.248   0.033   0.004   0.021  -0.029
  0.348  -0.046  -0.006  -0.029   0.041


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0883: real time      0.0883
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0972: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.72109    -2.41865     4.11215    -2.04263     1.45691    -9.55664
  Hartree    10.13387     8.78910     9.45750    -0.20551     0.14658    -0.96148
  E(xc)      -5.97980    -6.11655    -6.04859    -0.02134     0.01522    -0.09985
  Local     -24.87801   -16.36585   -20.59671     1.31605    -0.93868     6.15722
  n-local    -6.41137    -5.69253    -6.04990     0.11220    -0.08002     0.52489
  augment     0.23760     0.29996     0.26898     0.00972    -0.00695     0.04552
  Kinetic    17.06203    21.48808    19.28814     0.69073    -0.49266     3.23174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89516    -0.00670     0.44132    -0.14078     0.10040    -0.65861
  in kB       1.43420    -0.01073     0.70707    -0.22555     0.16086    -1.05521
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.73 kB
  Total+kin.     1.448      -0.010       0.737      -0.228       0.158      -1.034

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.265E+01 -.124E+02   -.237E+02 0.361E+01 0.169E+02   0.469E+01 -.715E+00 -.335E+01   0.107E-04 -.641E-06 0.176E-04
   -.174E+02 0.265E+01 0.124E+02   0.237E+02 -.361E+01 -.169E+02   -.469E+01 0.715E+00 0.335E+01   -.107E-04 0.641E-06 -.176E-04
 -----------------------------------------------------------------------------------------------
   0.549E-11 -.394E-12 -.320E-11   0.000E+00 0.000E+00 0.000E+00   0.139E-10 -.998E-13 0.979E-11   -.537E-11 -.571E-12 0.523E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71722      5.04311      5.20169        -1.643734      0.250593      1.172317
      5.28278      4.95689      4.79831         1.643734     -0.250593     -1.172317
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444580 eV

  energy  without entropy=       -6.72444580  energy(sigma->0) =       -6.72444580
 d Force =-0.6631708E-06[ 0.196E-03,-0.197E-03]  d Energy =-0.4068253E-05 0.341E-05
 d Force = 0.2686452E-05[ 0.283E-02,-0.283E-02]  d Ewald  = 0.2686873E-05-0.421E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.015954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  185.14 K)
  nose potential ES     =        -0.065375
  nose kinetic   EPS    =         0.050813
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723055 eV

  maximum distance moved by ions :      0.66E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.423 BETA=-1.457
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      1.1548: real time      1.1563


--------------------------------------- Ionic step      135  -------------------------------------------




--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0323: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3513: real time      0.3514

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1699026E-05  (-0.5396942E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.21164E-04    rms(broyden)= 0.21109E-04
  rms(prec ) = 0.54137E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458628
  -Hartree energ DENC   =       -28.38054026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682379
  PAW double counting   =        26.93175322      -26.99131690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943589
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444334 eV

  energy without entropy =       -6.72444334  energy(sigma->0) =       -6.72444334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1266: real time      0.1267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8246014E-06  (-0.1494872E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458628
  -Hartree energ DENC   =       -28.38047166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681291
  PAW double counting   =        26.93155674      -26.99111986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949500
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444416 eV

  energy without entropy =       -6.72444416  energy(sigma->0) =       -6.72444416


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3786     alpha+bet : -0.0552

 val. band max:      -10.5547474989   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1728097552   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3819377437
 Fermi energy:       -10.4753419975

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1728      0.00000
      3       0.5252      0.00000
      4       0.9727      0.00000
      5       0.9846      0.00000
      6       1.3453      0.00000
      7       1.3633      0.00000
      8       1.3832      0.00000
      9       1.9490      0.00000
     10       2.2761      0.00000
     11       2.2864      0.00000
     12       2.7143      0.00000
     13       2.7303      0.00000
     14       2.7640      0.00000
     15       2.8381      0.00000
     16       2.8659      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.007  -0.009
 -4.041  -6.881   0.003   0.013  -0.018
  0.001   0.003  -0.336   0.002  -0.002
  0.007   0.013   0.002  -0.327  -0.012
 -0.009  -0.018  -0.002  -0.012  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.052  -0.255   0.343
 -0.392   0.052   0.007   0.034  -0.045
 -0.052   0.007   0.001   0.004  -0.006
 -0.255   0.034   0.004   0.022  -0.029
  0.343  -0.045  -0.006  -0.029   0.040


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0881: real time      0.0881
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.36126    -2.42715     4.48047    -1.98757     1.47515    -9.67834
  Hartree    10.09704     8.78823     9.49520    -0.19997     0.14842    -0.97373
  E(xc)      -5.98356    -6.11664    -6.04475    -0.02077     0.01541    -0.10113
  Local     -24.64490   -16.36035   -20.83530     1.28058    -0.95043     6.23564
  n-local    -6.39168    -5.69206    -6.07004     0.10917    -0.08102     0.53157
  augment     0.23929     0.29999     0.26721     0.00946    -0.00703     0.04609
  Kinetic    17.18323    21.49093    19.16405     0.67211    -0.49883     3.27289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87043    -0.00729     0.46657    -0.13698     0.10166    -0.66702
  in kB       1.39459    -0.01168     0.74753    -0.21947     0.16288    -1.06868
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     1.414      -0.011       0.786      -0.222       0.159      -1.042

 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
 -----------------------------------------------------------------------------------------------
   0.171E+02 -.261E+01 -.127E+02   -.234E+02 0.357E+01 0.174E+02   0.463E+01 -.705E+00 -.343E+01   0.822E-05 0.128E-06 0.348E-05
   -.171E+02 0.261E+01 0.127E+02   0.234E+02 -.357E+01 -.174E+02   -.463E+01 0.705E+00 0.343E+01   -.822E-05 -.128E-06 -.348E-05
 -----------------------------------------------------------------------------------------------
   -.250E-10 0.211E-11 0.155E-10   0.000E+00 0.000E+00 0.000E+00   0.460E-11 -.263E-11 -.727E-11   0.195E-10 -.243E-11 -.136E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72103      5.04252      5.20705        -1.621584      0.247185      1.203453
      5.27897      4.95748      4.79295         1.621584     -0.247185     -1.203453
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444416 eV

  energy  without entropy=       -6.72444416  energy(sigma->0) =       -6.72444416
 d Force =-0.6522236E-06[ 0.252E-03,-0.254E-03]  d Energy =-0.1630470E-05 0.978E-06
 d Force = 0.2775775E-05[ 0.365E-02,-0.365E-02]  d Ewald  = 0.2776346E-05-0.571E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1384: real time      0.1384


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.020635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.45 K)
  nose potential ES     =        -0.072013
  nose kinetic   EPS    =         0.052816
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723007 eV

  maximum distance moved by ions :      0.75E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.433 BETA=-1.471
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.1510: real time      1.1524


--------------------------------------- Ionic step      136  -------------------------------------------




--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0694
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3459: real time      0.3460

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6378961E-07  (-0.7181164E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.22122E-04    rms(broyden)= 0.22030E-04
  rms(prec ) = 0.53956E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458349
  -Hartree energ DENC   =       -28.38039437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680188
  PAW double counting   =        26.93207500      -26.99163712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955871
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444340 eV

  energy without entropy =       -6.72444340  energy(sigma->0) =       -6.72444340


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0373: real time      0.0373
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1365: real time      0.1365

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7615164E-06  (-0.6710472E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458349
  -Hartree energ DENC   =       -28.38043691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680759
  PAW double counting   =        26.93222069      -26.99178323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952223
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444417 eV

  energy without entropy =       -6.72444417  energy(sigma->0) =       -6.72444417


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3783     alpha+bet : -0.0552

 val. band max:      -10.5547611166   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1724869781   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3822741385
 Fermi energy:       -10.4753506376

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1725      0.00000
      3       0.5259      0.00000
      4       0.9731      0.00000
      5       0.9831      0.00000
      6       1.3450      0.00000
      7       1.3642      0.00000
      8       1.3833      0.00000
      9       1.9531      0.00000
     10       2.2764      0.00000
     11       2.2833      0.00000
     12       2.7176      0.00000
     13       2.7307      0.00000
     14       2.7612      0.00000
     15       2.8372      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
 -2.344  -4.041   0.001   0.007  -0.009
 -4.041  -6.881   0.003   0.013  -0.017
  0.001   0.003  -0.336   0.002  -0.002
  0.007   0.013   0.002  -0.327  -0.012
 -0.009  -0.017  -0.002  -0.012  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.052  -0.262   0.338
 -0.392   0.052   0.007   0.035  -0.045
 -0.052   0.007   0.001   0.005  -0.006
 -0.262   0.035   0.005   0.023  -0.030
  0.338  -0.045  -0.006  -0.030   0.038


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1344: real time      0.1345
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0880: real time      0.0880
    FORHAR:  cpu time      0.0123: real time      0.0123
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.94636    -2.43693     4.90516    -1.92411     1.49334    -9.80016
  Hartree    10.05459     8.78723     9.53866    -0.19358     0.15025    -0.98598
  E(xc)      -5.98785    -6.11674    -6.04034    -0.02011     0.01560    -0.10240
  Local     -24.37614   -16.35401   -21.11042     1.23969    -0.96216     6.31412
  n-local    -6.36899    -5.69152    -6.09327     0.10569    -0.08202     0.53826
  augment     0.24126     0.30004     0.26518     0.00916    -0.00711     0.04667
  Kinetic    17.32299    21.49425    19.02104     0.65065    -0.50498     3.31408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.84195    -0.00794     0.49575    -0.13260     0.10292    -0.67541
  in kB       1.34896    -0.01272     0.79427    -0.21245     0.16489    -1.08213
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.74 kB
  Total+kin.     1.375      -0.012       0.842      -0.217       0.159      -1.047

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.169E+02 -.257E+01 -.131E+02   -.230E+02 0.351E+01 0.179E+02   0.455E+01 -.694E+00 -.353E+01   0.614E-05 0.518E-06 0.212E-04
   -.169E+02 0.257E+01 0.131E+02   0.230E+02 -.351E+01 -.179E+02   -.455E+01 0.694E+00 0.353E+01   -.614E-05 -.517E-06 -.212E-04
 -----------------------------------------------------------------------------------------------
   0.214E-10 -.248E-11 -.190E-10   0.000E+00 0.000E+00 0.000E+00   0.120E-10 0.734E-11 -.114E-10   -.148E-10 0.381E-11 0.156E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72549      5.04183      5.21305        -1.595608      0.243173      1.238447
      5.27451      4.95817      4.78695         1.595608     -0.243173     -1.238447
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444417 eV

  energy  without entropy=       -6.72444417  energy(sigma->0) =       -6.72444417
 d Force = 0.5582105E-07[ 0.329E-03,-0.329E-03]  d Energy = 0.7046523E-09 0.551E-07
 d Force = 0.2783609E-05[ 0.473E-02,-0.473E-02]  d Ewald  = 0.2784362E-05-0.753E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.026774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.69 K)
  nose potential ES     =        -0.078736
  nose kinetic   EPS    =         0.053454
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722952 eV

  maximum distance moved by ions :      0.86E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.437 BETA=-1.478
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.1518: real time      1.1534


--------------------------------------- Ionic step      137  -------------------------------------------




--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3513: real time      0.3514

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4062896E-05  (-0.5517718E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.32301E-04    rms(broyden)= 0.32126E-04
  rms(prec ) = 0.45745E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458083
  -Hartree energ DENC   =       -28.38063137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683475
  PAW double counting   =        26.93390591      -26.99347118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10935284
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444747 eV

  energy without entropy =       -6.72444747  energy(sigma->0) =       -6.72444747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1271: real time      0.1272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3719426E-06  (-0.2460776E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458083
  -Hartree energ DENC   =       -28.38052614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681901
  PAW double counting   =        26.93363762      -26.99320166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944394
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444784 eV

  energy without entropy =       -6.72444784  energy(sigma->0) =       -6.72444784


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3711     alpha+bet : -0.0552

 val. band max:      -10.5547219692   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1661290391   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3885929302
 Fermi energy:       -10.4752831079

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1661      0.00000
      3       0.5289      0.00000
      4       0.9748      0.00000
      5       0.9783      0.00000
      6       1.3625      0.00000
      7       1.3668      0.00000
      8       1.3891      0.00000
      9       1.9861      0.00000
     10       2.2673      0.00000
     11       2.2886      0.00000
     12       2.7272      0.00000
     13       2.7379      0.00000
     14       2.7517      0.00000
     15       2.8562      0.00000
     16       2.8716      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.007  -0.008
 -4.041  -6.881   0.003   0.014  -0.017
  0.001   0.003  -0.336   0.002  -0.002
  0.007   0.014   0.002  -0.326  -0.012
 -0.008  -0.017  -0.002  -0.012  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.051  -0.270   0.331
 -0.392   0.052   0.007   0.036  -0.044
 -0.051   0.007   0.001   0.005  -0.006
 -0.270   0.036   0.005   0.025  -0.030
  0.331  -0.044  -0.006  -0.030   0.037


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1384: real time      0.1384
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0145: real time      0.0145
    STRESS:  cpu time      0.0884: real time      0.0884
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.46773    -2.44821     5.39506    -1.85093     1.51070    -9.91696
  Hartree    10.00560     8.78606     9.58877    -0.18622     0.15199    -0.99773
  E(xc)      -5.99287    -6.11687    -6.03523    -0.01934     0.01579    -0.10363
  Local     -24.06606   -16.34670   -21.42775     1.19254    -0.97334     6.38936
  n-local    -6.34280    -5.69089    -6.12006     0.10167    -0.08298     0.54467
  augment     0.24354     0.30009     0.26285     0.00882    -0.00719     0.04723
  Kinetic    17.48413    21.49799    18.85600     0.62591    -0.51085     3.35356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.80901    -0.00878     0.52939    -0.12755     0.10412    -0.68350
  in kB       1.29618    -0.01407     0.84818    -0.20436     0.16682    -1.09509
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     1.333      -0.013       0.908      -0.210       0.160      -1.048

 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
 -----------------------------------------------------------------------------------------------
   0.165E+02 -.252E+01 -.135E+02   -.226E+02 0.344E+01 0.184E+02   0.447E+01 -.680E+00 -.365E+01   0.740E-05 -.170E-05 -.239E-04
   -.165E+02 0.252E+01 0.135E+02   0.226E+02 -.344E+01 -.184E+02   -.447E+01 0.680E+00 0.365E+01   -.740E-05 0.170E-05 0.239E-04
 -----------------------------------------------------------------------------------------------
   -.540E-10 0.231E-10 0.581E-10   0.000E+00 0.000E+00 0.000E+00   -.139E-10 0.785E-11 0.434E-11   0.380E-10 -.244E-10 -.339E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73072      5.04102      5.21978        -1.565222      0.238465      1.277629
      5.26928      4.95898      4.78022         1.565222     -0.238465     -1.277629
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444784 eV

  energy  without entropy=       -6.72444784  energy(sigma->0) =       -6.72444784
 d Force = 0.1284539E-05[ 0.428E-03,-0.425E-03]  d Energy = 0.3673322E-05-0.239E-05
 d Force = 0.2656215E-05[ 0.615E-02,-0.614E-02]  d Ewald  = 0.2657181E-05-0.966E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1385: real time      0.1385


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724448  see above
  kinetic energy EKIN   =         0.034713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.82 K)
  nose potential ES     =        -0.085441
  nose kinetic   EPS    =         0.052279
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722897 eV

  maximum distance moved by ions :      0.97E-03

      MLFF:  cpu time      0.0003: real time      0.0036
 Prediction of Wavefunctions ALPHA= 2.433 BETA=-1.476
    WAVPRE:  cpu time      0.0911: real time      0.0912
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0106
     LOOP+:  cpu time      1.1622: real time      1.1666


--------------------------------------- Ionic step      138  -------------------------------------------




--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0325: real time      0.0325
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1093: real time      0.1094
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3569: real time      0.3571

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8269253E-05  (-0.1049058E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448725 magnetization 

 Broyden mixing:
  rms(total) = 0.41816E-04    rms(broyden)= 0.41598E-04
  rms(prec ) = 0.10770E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457851
  -Hartree energ DENC   =       -28.38028096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679356
  PAW double counting   =        26.93425986      -26.99382041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965619
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443920 eV

  energy without entropy =       -6.72443920  energy(sigma->0) =       -6.72443920


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0281: real time      0.0281
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1087: real time      0.1087
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3335: real time      0.3336

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2130042E-05  (-0.1902561E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.25690E-04    rms(broyden)= 0.25672E-04
  rms(prec ) = 0.89875E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3668
  1.3668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457851
  -Hartree energ DENC   =       -28.38046111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681799
  PAW double counting   =        26.93463611      -26.99419830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444133 eV

  energy without entropy =       -6.72444133  energy(sigma->0) =       -6.72444133


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0323: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1046
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3339: real time      0.3340

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3656951E-05  (-0.2461842E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.15362E-04    rms(broyden)= 0.15360E-04
  rms(prec ) = 0.66537E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9735
  1.0557  2.8912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457851
  -Hartree energ DENC   =       -28.38048829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681835
  PAW double counting   =        26.93467096      -26.99423393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947701
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444498 eV

  energy without entropy =       -6.72444498  energy(sigma->0) =       -6.72444498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0325: real time      0.0325
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1072
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3382: real time      0.3384

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6473578E-05  (-0.1802823E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.16038E-04    rms(broyden)= 0.16037E-04
  rms(prec ) = 0.23506E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1977
  6.0472  1.0314  2.5145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457851
  -Hartree energ DENC   =       -28.38050317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681445
  PAW double counting   =        26.93471860      -26.99428239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946389
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445146 eV

  energy without entropy =       -6.72445146  energy(sigma->0) =       -6.72445146


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0323: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3352: real time      0.3353

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1042274E-05  (-0.3355527E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.16448E-05    rms(broyden)= 0.16448E-05
  rms(prec ) = 0.42481E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2830
  8.4023  2.6132  1.1174  0.9992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457851
  -Hartree energ DENC   =       -28.38046364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680833
  PAW double counting   =        26.93467947      -26.99424228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949932
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445250 eV

  energy without entropy =       -6.72445250  energy(sigma->0) =       -6.72445250


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0325: real time      0.0325
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1313: real time      0.1314

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6551621E-07  (-0.1348610E-10)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457851
  -Hartree energ DENC   =       -28.38046515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680854
  PAW double counting   =        26.93468127      -26.99424409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949807
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445257 eV

  energy without entropy =       -6.72445257  energy(sigma->0) =       -6.72445257


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3650     alpha+bet : -0.0552

 val. band max:      -10.5547490329   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1602399965   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3945090364
 Fermi energy:       -10.4752387751

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1602      0.00000
      3       0.5249      0.00000
      4       0.9783      0.00000
      5       0.9894      0.00000
      6       1.3613      0.00000
      7       1.3825      0.00000
      8       1.3939      0.00000
      9       1.9725      0.00000
     10       2.2926      0.00000
     11       2.2979      0.00000
     12       2.7208      0.00000
     13       2.7346      0.00000
     14       2.7718      0.00000
     15       2.8568      0.00000
     16       2.8836      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.007  -0.008
 -4.041  -6.881   0.003   0.014  -0.017
  0.001   0.003  -0.336   0.002  -0.002
  0.007   0.014   0.002  -0.326  -0.012
 -0.008  -0.017  -0.002  -0.012  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.049  -0.280   0.324
 -0.392   0.052   0.007   0.037  -0.043
 -0.049   0.007   0.001   0.005  -0.005
 -0.280   0.037   0.005   0.026  -0.031
  0.324  -0.043  -0.005  -0.031   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1424: real time      0.1424
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0880: real time      0.0880
    FORHAR:  cpu time      0.0123: real time      0.0123
    MIXING:  cpu time      0.0993: real time      0.0994
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.91695    -2.46117     5.95880    -1.76676     1.52602   -10.02099
  Hartree     9.94923     8.78475     9.64649    -0.17775     0.15354    -1.00820
  E(xc)      -5.99858    -6.11699    -6.02937    -0.01846     0.01595    -0.10471
  Local     -23.70928   -16.33830   -21.79296     1.13831    -0.98321     6.45639
  n-local    -6.31268    -5.69019    -6.15090     0.09704    -0.08382     0.55038
  augment     0.24619     0.30015     0.26021     0.00842    -0.00726     0.04774
  Kinetic    17.66970    21.50240    18.66612     0.59744    -0.51603     3.38875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.77128    -0.00962     0.56814    -0.12175     0.10518    -0.69064
  in kB       1.23573    -0.01541     0.91026    -0.19507     0.16851    -1.10653
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =      0.75 kB
  Total+kin.     1.286      -0.014       0.985      -0.203       0.159      -1.045

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.162E+02 -.246E+01 -.140E+02   -.221E+02 0.336E+01 0.191E+02   0.436E+01 -.665E+00 -.377E+01   -.794E-06 0.373E-07 0.478E-06
   -.162E+02 0.246E+01 0.140E+02   0.221E+02 -.336E+01 -.191E+02   -.436E+01 0.665E+00 0.377E+01   0.794E-06 -.372E-07 -.478E-06
 -----------------------------------------------------------------------------------------------
   0.180E-10 -.380E-11 -.162E-10   0.000E+00 0.000E+00 0.000E+00   0.118E-11 0.598E-11 -.274E-11   -.140E-10 0.377E-11 0.122E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73687      5.04007      5.22728        -1.529457      0.232910      1.321264
      5.26313      4.95993      4.77272         1.529457     -0.232910     -1.321264
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445257 eV

  energy  without entropy=       -6.72445257  energy(sigma->0) =       -6.72445257
 d Force = 0.2530301E-05[ 0.555E-03,-0.550E-03]  d Energy = 0.4727166E-05-0.220E-05
 d Force = 0.2321077E-05[ 0.796E-02,-0.795E-02]  d Ewald  = 0.2322231E-05-0.115E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1370: real time      0.1370


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724453  see above
  kinetic energy EKIN   =         0.044741
  kin. lattice  EKIN_LAT=         0.000000  (temperature  519.19 K)
  nose potential ES     =        -0.091998
  nose kinetic   EPS    =         0.048857
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722853 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.418 BETA=-1.464
    WAVPRE:  cpu time      0.0851: real time      0.0851
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0107: real time      0.0107
     LOOP+:  cpu time      2.5112: real time      2.5134


--------------------------------------- Ionic step      139  -------------------------------------------




--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0694
    SETDIJ:  cpu time      0.0491: real time      0.0491
     EDDAV:  cpu time      0.0330: real time      0.0330
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1090: real time      0.1090
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3573: real time      0.3574

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1092804E-04  (-0.2737146E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448705 magnetization 

 Broyden mixing:
  rms(total) = 0.45872E-04    rms(broyden)= 0.45454E-04
  rms(prec ) = 0.11370E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457682
  -Hartree energ DENC   =       -28.38056534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683445
  PAW double counting   =        26.93623940      -26.99580334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10940999
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444157 eV

  energy without entropy =       -6.72444157  energy(sigma->0) =       -6.72444157


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0518: real time      0.0518
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0280: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1092: real time      0.1092
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3346: real time      0.3348

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2348335E-05  (-0.7336921E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.25274E-04    rms(broyden)= 0.25235E-04
  rms(prec ) = 0.91783E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  0.7968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457682
  -Hartree energ DENC   =       -28.38027210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678964
  PAW double counting   =        26.93565274      -26.99521481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966264
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444392 eV

  energy without entropy =       -6.72444392  energy(sigma->0) =       -6.72444392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0515
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0378: real time      0.0378
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1100: real time      0.1100
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3455

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1943444E-05  (-0.8436238E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.20002E-04    rms(broyden)= 0.19999E-04
  rms(prec ) = 0.79760E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1738
  0.9650  3.3825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457682
  -Hartree energ DENC   =       -28.38036549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680202
  PAW double counting   =        26.93592182      -26.99548435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958311
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444586 eV

  energy without entropy =       -6.72444586  energy(sigma->0) =       -6.72444586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0321: real time      0.0324
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1022: real time      0.1022
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3322: real time      0.3326

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9058039E-05  (-0.3878255E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.21711E-04    rms(broyden)= 0.21711E-04
  rms(prec ) = 0.29287E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1426
  4.1406  1.1437  1.1437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457682
  -Hartree energ DENC   =       -28.38078373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685676
  PAW double counting   =        26.93695913      -26.99652369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10922663
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445492 eV

  energy without entropy =       -6.72445492  energy(sigma->0) =       -6.72445492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0321: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1313: real time      0.1314

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3994108E-06  (-0.6217853E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457682
  -Hartree energ DENC   =       -28.38056776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682402
  PAW double counting   =        26.93635372      -26.99591682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10941174
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445532 eV

  energy without entropy =       -6.72445532  energy(sigma->0) =       -6.72445532


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3695     alpha+bet : -0.0552

 val. band max:      -10.5547058677   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1639643929   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3907414748
 Fermi energy:       -10.4752028165

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1640      0.00000
      3       0.5288      0.00000
      4       0.9759      0.00000
      5       0.9795      0.00000
      6       1.3483      0.00000
      7       1.3833      0.00000
      8       1.3913      0.00000
      9       1.9820      0.00000
     10       2.2767      0.00000
     11       2.2938      0.00000
     12       2.7273      0.00000
     13       2.7386      0.00000
     14       2.7542      0.00000
     15       2.8440      0.00000
     16       2.8824      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.007  -0.008
 -4.041  -6.881   0.002   0.015  -0.016
  0.001   0.002  -0.336   0.002  -0.002
  0.007   0.015   0.002  -0.325  -0.012
 -0.008  -0.016  -0.002  -0.012  -0.323
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.048  -0.290   0.315
 -0.392   0.052   0.006   0.038  -0.042
 -0.048   0.006   0.001   0.005  -0.005
 -0.290   0.038   0.005   0.028  -0.031
  0.315  -0.042  -0.005  -0.031   0.033


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1386: real time      0.1387
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0876: real time      0.0876
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0991: real time      0.0991
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.28707    -2.47599     6.60349    -1.67054     1.53763   -10.10134
  Hartree     9.88476     8.78322     9.71246    -0.16807     0.15470    -1.01628
  E(xc)      -6.00515    -6.11716    -6.02267    -0.01745     0.01607    -0.10555
  Local     -23.30122   -16.32869   -22.21059     1.07632    -0.99069     6.50815
  n-local    -6.27822    -5.68937    -6.18615     0.09176    -0.08446     0.55479
  augment     0.24921     0.30022     0.25719     0.00796    -0.00732     0.04812
  Kinetic    17.88184    21.50735    18.44893     0.56491    -0.51996     3.41591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.72803    -0.01068     0.61241    -0.11513     0.10597    -0.69621
  in kB       1.16643    -0.01712     0.98119    -0.18446     0.16979    -1.11545
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =      0.76 kB
  Total+kin.     1.236      -0.015       1.072      -0.195       0.158      -1.036

 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
 -----------------------------------------------------------------------------------------------
   0.157E+02 -.239E+01 -.145E+02   -.215E+02 0.327E+01 0.198E+02   0.425E+01 -.646E+00 -.391E+01   0.164E-04 -.224E-05 -.177E-04
   -.157E+02 0.239E+01 0.145E+02   0.215E+02 -.327E+01 -.198E+02   -.425E+01 0.646E+00 0.391E+01   -.164E-04 0.224E-05 0.177E-04
 -----------------------------------------------------------------------------------------------
   0.283E-10 0.333E-11 -.221E-10   0.000E+00 0.000E+00 0.000E+00   -.153E-12 0.803E-12 -.147E-11   -.169E-10 -.386E-11 0.128E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74408      5.03896      5.23556        -1.487648      0.226403      1.369406
      5.25592      4.96104      4.76444         1.487648     -0.226403     -1.369406
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445532 eV

  energy  without entropy=       -6.72445532  energy(sigma->0) =       -6.72445532
 d Force = 0.2842756E-05[ 0.710E-03,-0.705E-03]  d Energy = 0.2755670E-05 0.871E-07
 d Force = 0.1689776E-05[ 0.102E-01,-0.102E-01]  d Ewald  = 0.1690994E-05-0.122E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1400: real time      0.1400


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724455  see above
  kinetic energy EKIN   =         0.056955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  660.93 K)
  nose potential ES     =        -0.098242
  nose kinetic   EPS    =         0.042903
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722839 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.391 BETA=-1.437
    WAVPRE:  cpu time      0.0870: real time      0.0870
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.1828: real time      2.1850


--------------------------------------- Ionic step      140  -------------------------------------------




--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0702
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0376: real time      0.0376
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1086: real time      0.1086
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3606: real time      0.3612

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1339139E-05  (-0.2610002E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448736 magnetization 

 Broyden mixing:
  rms(total) = 0.54364E-04    rms(broyden)= 0.53621E-04
  rms(prec ) = 0.74414E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457614
  -Hartree energ DENC   =       -28.38028138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678319
  PAW double counting   =        26.93692830      -26.99648887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965739
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445358 eV

  energy without entropy =       -6.72445358  energy(sigma->0) =       -6.72445358


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1312: real time      0.1313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8396289E-06  (-0.1311154E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448736 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457614
  -Hartree energ DENC   =       -28.38065386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683737
  PAW double counting   =        26.93774658      -26.99730974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10933734
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445442 eV

  energy without entropy =       -6.72445442  energy(sigma->0) =       -6.72445442


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3724     alpha+bet : -0.0552

 val. band max:      -10.5546686704   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1666617320   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3880069383
 Fermi energy:       -10.4751721446

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1667      0.00000
      3       0.5323      0.00000
      4       0.9685      0.00000
      5       0.9785      0.00000
      6       1.3401      0.00000
      7       1.3747      0.00000
      8       1.3995      0.00000
      9       1.9916      0.00000
     10       2.2592      0.00000
     11       2.2888      0.00000
     12       2.7252      0.00000
     13       2.7419      0.00000
     14       2.7479      0.00000
     15       2.8412      0.00000
     16       2.8814      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.008  -0.008
 -4.041  -6.881   0.002   0.015  -0.016
  0.001   0.002  -0.336   0.002  -0.002
  0.008   0.015   0.002  -0.324  -0.012
 -0.008  -0.016  -0.002  -0.012  -0.324
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.046  -0.301   0.305
 -0.392   0.052   0.006   0.040  -0.040
 -0.046   0.006   0.001   0.005  -0.005
 -0.301   0.040   0.005   0.031  -0.031
  0.305  -0.040  -0.005  -0.031   0.031


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1340: real time      0.1340
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0875: real time      0.0875
    FORHAR:  cpu time      0.0126: real time      0.0126
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.57460    -2.49273     7.33270    -1.56176     1.54332   -10.14370
  Hartree     9.81186     8.78151     9.78708    -0.15713     0.15527    -1.02054
  E(xc)      -6.01258    -6.11735    -6.01510    -0.01632     0.01613    -0.10599
  Local     -22.83970   -16.31784   -22.68296     1.00624    -0.99436     6.53544
  n-local    -6.23926    -5.68845    -6.22603     0.08578    -0.08477     0.55712
  augment     0.25261     0.30029     0.25375     0.00744    -0.00736     0.04831
  Kinetic    18.12179    21.51300    18.20335     0.52812    -0.52188     3.43023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.67907    -0.01183     0.66254    -0.10762     0.10636    -0.69913
  in kB       1.08799    -0.01896     1.06151    -0.17243     0.17040    -1.12014
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =      0.78 kB
  Total+kin.     1.182      -0.017       1.170      -0.187       0.155      -1.019

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E+02 -.231E+01 -.150E+02   -.208E+02 0.316E+01 0.205E+02   0.411E+01 -.625E+00 -.406E+01   0.170E-04 -.284E-05 -.327E-04
   -.152E+02 0.231E+01 0.150E+02   0.208E+02 -.316E+01 -.205E+02   -.411E+01 0.625E+00 0.406E+01   -.170E-04 0.284E-05 0.327E-04
 -----------------------------------------------------------------------------------------------
   0.999E-11 -.287E-11 -.135E-10   0.000E+00 0.000E+00 0.000E+00   0.302E-11 -.288E-11 -.772E-11   -.656E-11 0.466E-11 0.881E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75249      5.03766      5.24459        -1.438796      0.218835      1.421830
      5.24751      4.96234      4.75541         1.438796     -0.218835     -1.421830
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445442 eV

  energy  without entropy=       -6.72445442  energy(sigma->0) =       -6.72445442
 d Force = 0.1435229E-05[ 0.896E-03,-0.893E-03]  d Energy =-0.8989206E-06 0.233E-05
 d Force = 0.6708234E-06[ 0.129E-01,-0.129E-01]  d Ewald  = 0.6815136E-06-0.107E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1375


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724454  see above
  kinetic energy EKIN   =         0.071053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  824.53 K)
  nose potential ES     =        -0.103970
  nose kinetic   EPS    =         0.034489
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722883 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.350 BETA=-1.394
    WAVPRE:  cpu time      0.0834: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.1598: real time      1.1617


--------------------------------------- Ionic step      141  -------------------------------------------




--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0321: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3506: real time      0.3508

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6572947E-05  (-0.2591507E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.55191E-04    rms(broyden)= 0.53423E-04
  rms(prec ) = 0.93682E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457694
  -Hartree energ DENC   =       -28.38108542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42690503
  PAW double counting   =        26.93884811      -26.99841388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10896421
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444701 eV

  energy without entropy =       -6.72444701  energy(sigma->0) =       -6.72444701


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1050
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3294: real time      0.3295

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1736482E-05  (-0.9640917E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.37749E-04    rms(broyden)= 0.37634E-04
  rms(prec ) = 0.75812E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9014
  2.9014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457694
  -Hartree energ DENC   =       -28.38087356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42687229
  PAW double counting   =        26.93830407      -26.99786864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10914627
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444875 eV

  energy without entropy =       -6.72444875  energy(sigma->0) =       -6.72444875


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0517
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1059: real time      0.1060
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3351: real time      0.3352

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4746042E-05  (-0.9294808E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.24300E-04    rms(broyden)= 0.24289E-04
  rms(prec ) = 0.42371E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6891
  0.7081  2.6702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457694
  -Hartree energ DENC   =       -28.38024741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677683
  PAW double counting   =        26.93709094      -26.99665184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10968538
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445349 eV

  energy without entropy =       -6.72445349  energy(sigma->0) =       -6.72445349


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1269: real time      0.1270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1738518E-06  (-0.6886935E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457694
  -Hartree energ DENC   =       -28.38033899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679040
  PAW double counting   =        26.93732915      -26.99689079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960681
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445367 eV

  energy without entropy =       -6.72445367  energy(sigma->0) =       -6.72445367


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3737     alpha+bet : -0.0552

 val. band max:      -10.5548034061   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682655013   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3865379048
 Fermi energy:       -10.4753707946

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1683      0.00000
      3       0.5297      0.00000
      4       0.9738      0.00000
      5       0.9777      0.00000
      6       1.3578      0.00000
      7       1.3638      0.00000
      8       1.3875      0.00000
      9       1.9782      0.00000
     10       2.2679      0.00000
     11       2.2856      0.00000
     12       2.7266      0.00000
     13       2.7378      0.00000
     14       2.7502      0.00000
     15       2.8493      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
 -2.344  -4.041   0.001   0.008  -0.008
 -4.041  -6.881   0.002   0.016  -0.015
  0.001   0.002  -0.336   0.002  -0.002
  0.008   0.016   0.002  -0.323  -0.012
 -0.008  -0.015  -0.002  -0.012  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.045  -0.313   0.293
 -0.392   0.052   0.006   0.041  -0.039
 -0.045   0.006   0.001   0.005  -0.004
 -0.313   0.041   0.005   0.033  -0.031
  0.293  -0.039  -0.004  -0.031   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1348: real time      0.1348
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0981: real time      0.0981
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.78210    -2.51134     8.14382    -1.44081     1.54048   -10.13101
  Hartree     9.73078     8.77963     9.87013    -0.14496     0.15499    -1.01927
  E(xc)      -6.02078    -6.11749    -6.00660    -0.01505     0.01610    -0.10586
  Local     -22.32634   -16.30581   -23.20846     0.92831    -0.99252     6.52729
  n-local    -6.19594    -5.68746    -6.27042     0.07914    -0.08461     0.55642
  augment     0.25636     0.30039     0.24990     0.00686    -0.00734     0.04826
  Kinetic    18.38884    21.51936    17.93020     0.48722    -0.52092     3.42596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.62476    -0.01296     0.71831    -0.09929     0.10616    -0.69821
  in kB       1.00097    -0.02077     1.15086    -0.15908     0.17009    -1.11866
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =      0.79 kB
  Total+kin.     1.126      -0.018       1.275      -0.178       0.151      -0.994

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+02 -.222E+01 -.156E+02   -.199E+02 0.303E+01 0.213E+02   0.394E+01 -.600E+00 -.422E+01   -.344E-04 0.452E-05 0.220E-04
   -.146E+02 0.222E+01 0.156E+02   0.199E+02 -.303E+01 -.213E+02   -.394E+01 0.600E+00 0.422E+01   0.344E-04 -.452E-05 -.220E-04
 -----------------------------------------------------------------------------------------------
   -.207E-10 0.163E-11 0.264E-10   0.000E+00 0.000E+00 0.000E+00   -.509E-11 -.469E-11 0.943E-11   0.146E-10 -.763E-12 -.213E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76220      5.03616      5.25425        -1.382388      0.210123      1.477878
      5.23780      4.96384      4.74575         1.382388     -0.210123     -1.477878
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445367 eV

  energy  without entropy=       -6.72445367  energy(sigma->0) =       -6.72445367
 d Force =-0.9118105E-06[ 0.110E-02,-0.110E-02]  d Energy =-0.7562003E-06-0.156E-06
 d Force =-0.8004770E-06[ 0.159E-01,-0.159E-01]  d Ewald  =-0.8003601E-06-0.117E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724454  see above
  kinetic energy EKIN   =         0.086093
  kin. lattice  EKIN_LAT=         0.000000  (temperature  999.06 K)
  nose potential ES     =        -0.108951
  nose kinetic   EPS    =         0.024303
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723009 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.292 BETA=-1.335
    WAVPRE:  cpu time      0.0845: real time      0.0845
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.8231: real time      1.8256


--------------------------------------- Ionic step      142  -------------------------------------------




--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3454: real time      0.3455

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1446599E-04  (-0.4957328E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.34155E-04    rms(broyden)= 0.30408E-04
  rms(prec ) = 0.85823E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457967
  -Hartree energ DENC   =       -28.38014404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677540
  PAW double counting   =        26.93568581      -26.99525078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10977152
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443903 eV

  energy without entropy =       -6.72443903  energy(sigma->0) =       -6.72443903


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3033655E-05  (-0.2431163E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.23163E-04    rms(broyden)= 0.22932E-04
  rms(prec ) = 0.71205E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6192
  1.6192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457967
  -Hartree energ DENC   =       -28.38019975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678116
  PAW double counting   =        26.93556795      -26.99513198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10972555
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444206 eV

  energy without entropy =       -6.72444206  energy(sigma->0) =       -6.72444206


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0321: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3311: real time      0.3312

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7503413E-05  (-0.1329131E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.89952E-05    rms(broyden)= 0.89690E-05
  rms(prec ) = 0.30454E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3035
  0.9338  3.6731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457967
  -Hartree energ DENC   =       -28.38052684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682262
  PAW double counting   =        26.93565772      -26.99522061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944855
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444956 eV

  energy without entropy =       -6.72444956  energy(sigma->0) =       -6.72444956


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0373: real time      0.0373
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3368: real time      0.3369

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2089946E-05  (-0.4370108E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.80273E-05    rms(broyden)= 0.80259E-05
  rms(prec ) = 0.16589E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1373
  5.7078  0.9986  2.7056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457967
  -Hartree energ DENC   =       -28.38062021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683354
  PAW double counting   =        26.93563260      -26.99519507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10936861
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445165 eV

  energy without entropy =       -6.72445165  energy(sigma->0) =       -6.72445165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1308: real time      0.1309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5727100E-06  (-0.1322825E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457967
  -Hartree energ DENC   =       -28.38043976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680399
  PAW double counting   =        26.93547335      -26.99503615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951976
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445223 eV

  energy without entropy =       -6.72445223  energy(sigma->0) =       -6.72445223


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3691     alpha+bet : -0.0552

 val. band max:      -10.5547598801   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1637953667   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3909645134
 Fermi energy:       -10.4752861014

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1638      0.00000
      3       0.5276      0.00000
      4       0.9772      0.00000
      5       0.9812      0.00000
      6       1.3579      0.00000
      7       1.3790      0.00000
      8       1.3872      0.00000
      9       1.9805      0.00000
     10       2.2782      0.00000
     11       2.2930      0.00000
     12       2.7270      0.00000
     13       2.7357      0.00000
     14       2.7582      0.00000
     15       2.8496      0.00000
     16       2.8774      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.008  -0.007
 -4.041  -6.881   0.002   0.017  -0.014
  0.001   0.002  -0.336   0.002  -0.002
  0.008   0.017   0.002  -0.322  -0.012
 -0.007  -0.014  -0.002  -0.012  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.042  -0.325   0.279
 -0.392   0.052   0.006   0.043  -0.037
 -0.042   0.006   0.001   0.005  -0.004
 -0.325   0.043   0.005   0.036  -0.031
  0.279  -0.037  -0.004  -0.031   0.026


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1341: real time      0.1343
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0140: real time      0.0140
    STRESS:  cpu time      0.0864: real time      0.0865
    FORHAR:  cpu time      0.0123: real time      0.0123
    MIXING:  cpu time      0.0988: real time      0.0988
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.92077    -2.53153     9.02535    -1.30943     1.52638   -10.04545
  Hartree     9.64260     8.77755     9.96033    -0.13174     0.15357    -1.01066
  E(xc)      -6.02976    -6.11772    -5.99745    -0.01368     0.01595    -0.10496
  Local     -21.76833   -16.29272   -23.77950     0.84367    -0.98344     6.47215
  n-local    -6.14882    -5.68633    -6.31861     0.07192    -0.08384     0.55172
  augment     0.26039     0.30047     0.24567     0.00623    -0.00727     0.04785
  Kinetic    18.67895    21.52611    17.63320     0.44279    -0.51616     3.39702
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.56554    -0.01443     0.77872    -0.09024     0.10519    -0.69233
  in kB       0.90610    -0.02312     1.24765    -0.14459     0.16853    -1.10923
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =      0.81 kB
  Total+kin.     1.067      -0.019       1.383      -0.169       0.146      -0.961

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.139E+02 -.212E+01 -.162E+02   -.190E+02 0.289E+01 0.222E+02   0.376E+01 -.572E+00 -.439E+01   -.403E-05 0.859E-06 0.686E-05
   -.139E+02 0.212E+01 0.162E+02   0.190E+02 -.289E+01 -.222E+02   -.376E+01 0.572E+00 0.439E+01   0.403E-05 -.859E-06 -.686E-05
 -----------------------------------------------------------------------------------------------
   0.147E-10 -.122E-11 -.101E-10   0.000E+00 0.000E+00 0.000E+00   0.447E-11 0.334E-11 -.501E-11   -.162E-10 0.167E-11 0.725E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77322      5.03446      5.26435        -1.318365      0.200255      1.536530
      5.22678      4.96554      4.73565         1.318365     -0.200255     -1.536530
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445223 eV

  energy  without entropy=       -6.72445223  energy(sigma->0) =       -6.72445223
 d Force =-0.3878076E-05[ 0.131E-02,-0.132E-02]  d Energy =-0.1440121E-05-0.244E-05
 d Force =-0.2716786E-05[ 0.190E-01,-0.190E-01]  d Ewald  =-0.2728369E-05 0.116E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1386: real time      0.1386


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724452  see above
  kinetic energy EKIN   =         0.100369
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1164.73 K)
  nose potential ES     =        -0.112938
  nose kinetic   EPS    =         0.013813
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723209 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.220 BETA=-1.260
    WAVPRE:  cpu time      0.0839: real time      0.0839
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.1413: real time      2.1434


--------------------------------------- Ionic step      143  -------------------------------------------




--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0685
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3465: real time      0.3466

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9657739E-05  (-0.4113508E-05)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.59811E-04    rms(broyden)= 0.56082E-04
  rms(prec ) = 0.73788E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458462
  -Hartree energ DENC   =       -28.38032917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679048
  PAW double counting   =        26.93054719      -26.99010741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961413
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444200 eV

  energy without entropy =       -6.72444200  energy(sigma->0) =       -6.72444200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3265: real time      0.3267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1550374E-05  (-0.6133381E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.40738E-04    rms(broyden)= 0.40499E-04
  rms(prec ) = 0.56507E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4892
  2.4892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458462
  -Hartree energ DENC   =       -28.38033045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679010
  PAW double counting   =        26.93068047      -26.99024148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961324
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444355 eV

  energy without entropy =       -6.72444355  energy(sigma->0) =       -6.72444355


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3307: real time      0.3307

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2990768E-05  (-0.2547431E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.70539E-05    rms(broyden)= 0.69791E-05
  rms(prec ) = 0.20712E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8146
  0.9008  2.7284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458462
  -Hartree energ DENC   =       -28.38052587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681786
  PAW double counting   =        26.93133779      -26.99090119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944618
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444654 eV

  energy without entropy =       -6.72444654  energy(sigma->0) =       -6.72444654


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1292: real time      0.1292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9411213E-06  (-0.3883436E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458462
  -Hartree energ DENC   =       -28.38053742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681931
  PAW double counting   =        26.93139737      -26.99096101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943679
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444748 eV

  energy without entropy =       -6.72444748  energy(sigma->0) =       -6.72444748


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3723     alpha+bet : -0.0552

 val. band max:      -10.5547183965   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1660604348   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3886579618
 Fermi energy:       -10.4752218565

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1661      0.00000
      3       0.5308      0.00000
      4       0.9715      0.00000
      5       0.9793      0.00000
      6       1.3400      0.00000
      7       1.3762      0.00000
      8       1.3967      0.00000
      9       1.9857      0.00000
     10       2.2629      0.00000
     11       2.2904      0.00000
     12       2.7263      0.00000
     13       2.7431      0.00000
     14       2.7482      0.00000
     15       2.8346      0.00000
     16       2.8813      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.009  -0.007
 -4.041  -6.881   0.002   0.017  -0.014
  0.001   0.002  -0.336   0.002  -0.001
  0.009   0.017   0.002  -0.321  -0.012
 -0.007  -0.014  -0.001  -0.012  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.040  -0.338   0.264
 -0.392   0.052   0.005   0.045  -0.035
 -0.040   0.005   0.001   0.005  -0.004
 -0.338   0.045   0.005   0.038  -0.030
  0.264  -0.035  -0.004  -0.030   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1339: real time      0.1339
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0840: real time      0.0841
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.01209    -2.55281     9.95531    -1.17092     1.49876    -9.87202
  Hartree     9.54959     8.77536    10.05549    -0.11781     0.15079    -0.99320
  E(xc)      -6.03923    -6.11796    -5.98778    -0.01223     0.01566    -0.10315
  Local     -21.17967   -16.27892   -24.38192     0.75442    -0.96564     6.36040
  n-local    -6.09911    -5.68516    -6.36947     0.06431    -0.08232     0.54220
  augment     0.26466     0.30056     0.24121     0.00558    -0.00714     0.04701
  Kinetic    18.98498    21.53324    17.31993     0.39596    -0.50681     3.33836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.50306    -0.01595     0.84251    -0.08070     0.10329    -0.68040
  in kB       0.80599    -0.02555     1.34985    -0.12929     0.16549    -1.09012
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =      0.82 kB
  Total+kin.     1.005      -0.021       1.490      -0.160       0.140      -0.923

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E+02 -.200E+01 -.169E+02   -.180E+02 0.273E+01 0.230E+02   0.356E+01 -.540E+00 -.456E+01   0.131E-04 -.166E-05 -.166E-04
   -.132E+02 0.200E+01 0.169E+02   0.180E+02 -.273E+01 -.230E+02   -.356E+01 0.540E+00 0.456E+01   -.131E-04 0.166E-05 0.166E-04
 -----------------------------------------------------------------------------------------------
   0.271E-10 -.209E-11 -.370E-10   0.000E+00 0.000E+00 0.000E+00   0.300E-11 -.304E-11 0.387E-10   -.220E-10 0.624E-12 0.303E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78546      5.03257      5.27461        -1.247110      0.189276      1.596211
      5.21454      4.96743      4.72539         1.247110     -0.189276     -1.596211
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444748 eV

  energy  without entropy=       -6.72444748  energy(sigma->0) =       -6.72444748
 d Force =-0.3433498E-05[ 0.150E-02,-0.151E-02]  d Energy =-0.4748185E-05 0.131E-05
 d Force =-0.4950900E-05[ 0.217E-01,-0.217E-01]  d Ewald  =-0.4954975E-05 0.407E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.111594
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1294.98 K)
  nose potential ES     =        -0.115697
  nose kinetic   EPS    =         0.005134
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723417 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.137 BETA=-1.173
    WAVPRE:  cpu time      0.0843: real time      0.0843
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7958: real time      1.7978


--------------------------------------- Ionic step      144  -------------------------------------------




--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0354: real time      0.0354
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1055: real time      0.1055
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3543: real time      0.3544

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2467713E-05  (-0.4638425E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448742 magnetization 

 Broyden mixing:
  rms(total) = 0.72749E-04    rms(broyden)= 0.68576E-04
  rms(prec ) = 0.85561E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459186
  -Hartree energ DENC   =       -28.38045775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681074
  PAW double counting   =        26.92708412      -26.98664626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951814
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444900 eV

  energy without entropy =       -6.72444900  energy(sigma->0) =       -6.72444900


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3705885E-06  (-0.2505280E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448742 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459186
  -Hartree energ DENC   =       -28.38089772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42687414
  PAW double counting   =        26.92791774      -26.98748276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10913907
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444938 eV

  energy without entropy =       -6.72444938  energy(sigma->0) =       -6.72444938


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9622       2 -41.9622
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3715     alpha+bet : -0.0552

 val. band max:      -10.5545695343   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1659384867   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3886310476
 Fermi energy:       -10.4750564116

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5546      2.00000
      2      -0.1659      0.00000
      3       0.5239      0.00000
      4       0.9752      0.00000
      5       0.9879      0.00000
      6       1.3425      0.00000
      7       1.3840      0.00000
      8       1.3901      0.00000
      9       1.9581      0.00000
     10       2.2903      0.00000
     11       2.2913      0.00000
     12       2.7160      0.00000
     13       2.7304      0.00000
     14       2.7698      0.00000
     15       2.8390      0.00000
     16       2.8843      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.009  -0.006
 -4.041  -6.881   0.002   0.018  -0.013
  0.001   0.002  -0.336   0.002  -0.001
  0.009   0.018   0.002  -0.320  -0.012
 -0.006  -0.013  -0.001  -0.012  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.038  -0.350   0.248
 -0.392   0.052   0.005   0.046  -0.033
 -0.038   0.005   0.000   0.004  -0.003
 -0.350   0.046   0.004   0.041  -0.029
  0.248  -0.033  -0.003  -0.029   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1361
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.08687    -2.57445    10.90217    -1.02998     1.45645    -9.60295
  Hartree     9.45487     8.77311    10.15236    -0.10363     0.14653    -0.96614
  E(xc)      -6.04891    -6.11824    -5.97799    -0.01076     0.01522    -0.10035
  Local     -20.58027   -16.26487   -24.99525     0.66361    -0.93838     6.18704
  n-local    -6.04848    -5.68395    -6.42124     0.05657    -0.08000     0.52743
  augment     0.26910     0.30067     0.23674     0.00490    -0.00694     0.04574
  Kinetic    19.29653    21.54044    17.00090     0.34829    -0.49251     3.24739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.43944    -0.01756     0.90744    -0.07100     0.10038    -0.66184
  in kB       0.70406    -0.02813     1.45388    -0.11375     0.16082    -1.06038
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.83 kB
  Total+kin.     0.936      -0.023       1.588      -0.150       0.134      -0.884

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+02 -.188E+01 -.175E+02   -.169E+02 0.256E+01 0.239E+02   0.334E+01 -.507E+00 -.472E+01   0.551E-04 -.888E-05 -.824E-04
   -.124E+02 0.188E+01 0.175E+02   0.169E+02 -.256E+01 -.239E+02   -.334E+01 0.507E+00 0.472E+01   -.551E-04 0.888E-05 0.824E-04
 -----------------------------------------------------------------------------------------------
   -.730E-10 -.189E-11 -.444E-10   0.000E+00 0.000E+00 0.000E+00   -.167E-10 -.941E-11 -.154E-10   0.439E-10 0.610E-11 -.199E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79868      5.03053      5.28467        -1.170141      0.177409      1.654884
      5.20132      4.96947      4.71533         1.170141     -0.177409     -1.654884
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444938 eV

  energy  without entropy=       -6.72444938  energy(sigma->0) =       -6.72444938
 d Force = 0.1662676E-05[ 0.163E-02,-0.163E-02]  d Energy = 0.1897180E-05-0.235E-06
 d Force =-0.7240159E-05[ 0.235E-01,-0.235E-01]  d Ewald  =-0.7237287E-05-0.287E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1364: real time      0.1364


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724449  see above
  kinetic energy EKIN   =         0.117518
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1363.73 K)
  nose potential ES     =        -0.117043
  nose kinetic   EPS    =         0.000428
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723547 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.048 BETA=-1.081
    WAVPRE:  cpu time      0.0832: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1426: real time      1.1443


--------------------------------------- Ionic step      145  -------------------------------------------




--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0355: real time      0.0355
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3514: real time      0.3515

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7577329E-06  (-0.5469101E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448688 magnetization 

 Broyden mixing:
  rms(total) = 0.15779E-03    rms(broyden)= 0.15507E-03
  rms(prec ) = 0.18918E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460111
  -Hartree energ DENC   =       -28.38150452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42696543
  PAW double counting   =        26.92700752      -26.98657595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10862827
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444825 eV

  energy without entropy =       -6.72444825  energy(sigma->0) =       -6.72444825


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0479: real time      0.0480
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9282154E-06  (-0.2956181E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448688 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460111
  -Hartree energ DENC   =       -28.38064628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683761
  PAW double counting   =        26.92523779      -26.98480106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10936478
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444918 eV

  energy without entropy =       -6.72444918  energy(sigma->0) =       -6.72444918


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3785     alpha+bet : -0.0552

 val. band max:      -10.5546823901   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723062664   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3823761236
 Fermi energy:       -10.4751969311

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1723      0.00000
      3       0.5226      0.00000
      4       0.9723      0.00000
      5       0.9879      0.00000
      6       1.3282      0.00000
      7       1.3800      0.00000
      8       1.3850      0.00000
      9       1.9420      0.00000
     10       2.2836      0.00000
     11       2.2871      0.00000
     12       2.7088      0.00000
     13       2.7271      0.00000
     14       2.7700      0.00000
     15       2.8237      0.00000
     16       2.8795      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.009  -0.006
 -4.041  -6.881   0.002   0.019  -0.012
  0.001   0.002  -0.336   0.002  -0.001
  0.009   0.019   0.002  -0.319  -0.011
 -0.006  -0.012  -0.001  -0.011  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.035  -0.362   0.231
 -0.392   0.052   0.005   0.048  -0.031
 -0.035   0.005   0.000   0.004  -0.003
 -0.362   0.048   0.004   0.044  -0.028
  0.231  -0.031  -0.003  -0.028   0.018


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1415: real time      0.1416
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0956: real time      0.0956
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.18105    -2.59560    11.82915    -0.89211     1.39997    -9.24134
  Hartree     9.36220     8.77097    10.24723    -0.08976     0.14085    -0.92976
  E(xc)      -6.05829    -6.11842    -5.96832    -0.00932     0.01463    -0.09657
  Local     -19.99353   -16.25121   -25.59575     0.57479    -0.90199     5.95407
  n-local    -5.99896    -5.68281    -6.47196     0.04900    -0.07690     0.50758
  augment     0.27346     0.30079     0.23240     0.00424    -0.00666     0.04401
  Kinetic    19.60163    21.54758    16.68877     0.30167    -0.47342     3.12512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.37731    -0.01896     0.97126    -0.06149     0.09648    -0.63689
  in kB       0.60452    -0.03038     1.55613    -0.09853     0.15458    -1.02041
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =      0.84 kB
  Total+kin.     0.859      -0.024       1.676      -0.138       0.128      -0.845

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E+02 -.174E+01 -.181E+02   -.157E+02 0.238E+01 0.247E+02   0.311E+01 -.471E+00 -.488E+01   0.203E-04 -.412E-05 -.302E-04
   -.115E+02 0.174E+01 0.181E+02   0.157E+02 -.238E+01 -.247E+02   -.311E+01 0.471E+00 0.488E+01   -.203E-04 0.412E-05 0.302E-04
 -----------------------------------------------------------------------------------------------
   -.136E-09 0.237E-10 0.648E-11   0.000E+00 0.000E+00 0.000E+00   -.356E-10 0.868E-11 -.142E-10   0.448E-10 -.462E-11 -.686E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81253      5.02840      5.29419        -1.089753      0.165000      1.710288
      5.18747      4.97160      4.70581         1.089753     -0.165000     -1.710288
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444918 eV

  energy  without entropy=       -6.72444918  energy(sigma->0) =       -6.72444918
 d Force = 0.3824207E-05[ 0.167E-02,-0.166E-02]  d Energy =-0.2001059E-06 0.402E-05
 d Force =-0.9238218E-05[ 0.240E-01,-0.241E-01]  d Ewald  =-0.9247774E-05 0.956E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1365: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724449  see above
  kinetic energy EKIN   =         0.116790
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1355.28 K)
  nose potential ES     =        -0.116881
  nose kinetic   EPS    =         0.001014
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723526 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.991
    WAVPRE:  cpu time      0.0834: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1420: real time      1.1439


--------------------------------------- Ionic step      146  -------------------------------------------




--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1011: real time      0.1011
    MIXING:  cpu time      0.0962: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3433: real time      0.3435

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2307291E-05  (-0.4202844E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448730 magnetization 

 Broyden mixing:
  rms(total) = 0.11920E-03    rms(broyden)= 0.11621E-03
  rms(prec ) = 0.14232E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461175
  -Hartree energ DENC   =       -28.37979253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42670948
  PAW double counting   =        26.92385399      -26.98341265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.11010240
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444594 eV

  energy without entropy =       -6.72444594  energy(sigma->0) =       -6.72444594


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1243: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7796617E-06  (-0.4028848E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448730 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461175
  -Hartree energ DENC   =       -28.38022691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677367
  PAW double counting   =        26.92487660      -26.98443831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10972994
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444672 eV

  energy without entropy =       -6.72444672  energy(sigma->0) =       -6.72444672


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9628       2 -41.9628
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3794     alpha+bet : -0.0552

 val. band max:      -10.5548649683   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1731221934   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3817427749
 Fermi energy:       -10.4753945071

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1731      0.00000
      3       0.5247      0.00000
      4       0.9726      0.00000
      5       0.9857      0.00000
      6       1.3287      0.00000
      7       1.3767      0.00000
      8       1.3841      0.00000
      9       1.9387      0.00000
     10       2.2818      0.00000
     11       2.2880      0.00000
     12       2.7115      0.00000
     13       2.7278      0.00000
     14       2.7681      0.00000
     15       2.8223      0.00000
     16       2.8768      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.010  -0.005
 -4.041  -6.881   0.002   0.019  -0.011
  0.001   0.002  -0.336   0.002  -0.001
  0.010   0.019   0.002  -0.318  -0.011
 -0.005  -0.011  -0.001  -0.011  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.032  -0.373   0.213
 -0.392   0.052   0.004   0.049  -0.028
 -0.032   0.004   0.000   0.004  -0.002
 -0.373   0.049   0.004   0.047  -0.027
  0.213  -0.028  -0.002  -0.027   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1348: real time      0.1348
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0118: real time      0.0119
    MIXING:  cpu time      0.0953: real time      0.0953
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.32919    -2.61546    12.70087    -0.76256     1.33162    -8.80191
  Hartree     9.27509     8.76899    10.33652    -0.07673     0.13398    -0.88556
  E(xc)      -6.06708    -6.11856    -5.95918    -0.00797     0.01391    -0.09198
  Local     -19.44175   -16.23837   -26.16059     0.49132    -0.85796     5.67102
  n-local    -5.95241    -5.68177    -6.51971     0.04188    -0.07315     0.48346
  augment     0.27748     0.30089     0.22833     0.00363    -0.00634     0.04191
  Kinetic    19.88877    21.55452    16.39531     0.25787    -0.45031     2.97657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.31903    -0.02000     1.03130    -0.05256     0.09175    -0.60649
  in kB       0.51114    -0.03204     1.65233    -0.08421     0.14700    -0.97171
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.83 kB
  Total+kin.     0.773      -0.026       1.752      -0.124       0.122      -0.810

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.107E+02 -.161E+01 -.186E+02   -.145E+02 0.220E+01 0.254E+02   0.288E+01 -.435E+00 -.502E+01   -.335E-04 0.393E-05 0.672E-04
   -.107E+02 0.161E+01 0.186E+02   0.145E+02 -.220E+01 -.254E+02   -.288E+01 0.435E+00 0.502E+01   0.335E-04 -.393E-05 -.672E-04
 -----------------------------------------------------------------------------------------------
   -.421E-10 0.352E-10 0.310E-10   0.000E+00 0.000E+00 0.000E+00   -.278E-11 0.128E-10 -.184E-11   0.105E-11 -.223E-10 -.929E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82656      5.02624      5.30287        -1.008133      0.152409      1.760539
      5.17344      4.97376      4.69713         1.008133     -0.152409     -1.760539
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444672 eV

  energy  without entropy=       -6.72444672  energy(sigma->0) =       -6.72444672
 d Force = 0.1870983E-05[ 0.161E-02,-0.161E-02]  d Energy =-0.2455845E-05 0.433E-05
 d Force =-0.1062934E-04[ 0.232E-01,-0.232E-01]  d Ewald  =-0.1064020E-04 0.109E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1363: real time      0.1364


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.109578
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1271.59 K)
  nose potential ES     =        -0.115221
  nose kinetic   EPS    =         0.006722
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723367 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.878 BETA=-0.908
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1256: real time      1.1273


--------------------------------------- Ionic step      147  -------------------------------------------




--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0675
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1029
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3400: real time      0.3402

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7134821E-06  (-0.3154471E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.39378E-04    rms(broyden)= 0.30929E-04
  rms(prec ) = 0.48109E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462302
  -Hartree energ DENC   =       -28.38053155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681634
  PAW double counting   =        26.92769541      -26.98726159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947470
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444665 eV

  energy without entropy =       -6.72444665  energy(sigma->0) =       -6.72444665


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1286: real time      0.1287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6582930E-06  (-0.2159943E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462302
  -Hartree energ DENC   =       -28.38049850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681197
  PAW double counting   =        26.92752859      -26.98709365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950517
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444731 eV

  energy without entropy =       -6.72444731  energy(sigma->0) =       -6.72444731


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3719     alpha+bet : -0.0552

 val. band max:      -10.5547525840   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663484662   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3884041178
 Fermi energy:       -10.4752860577

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1663      0.00000
      3       0.5296      0.00000
      4       0.9761      0.00000
      5       0.9810      0.00000
      6       1.3491      0.00000
      7       1.3759      0.00000
      8       1.3894      0.00000
      9       1.9566      0.00000
     10       2.2880      0.00000
     11       2.2934      0.00000
     12       2.7254      0.00000
     13       2.7341      0.00000
     14       2.7618      0.00000
     15       2.8427      0.00000
     16       2.8762      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.010  -0.005
 -4.041  -6.881   0.002   0.020  -0.010
  0.001   0.002  -0.336   0.002  -0.001
  0.010   0.020   0.002  -0.317  -0.010
 -0.005  -0.010  -0.001  -0.010  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.030  -0.382   0.197
 -0.392   0.052   0.004   0.051  -0.026
 -0.030   0.004   0.000   0.004  -0.002
 -0.382   0.051   0.004   0.049  -0.025
  0.197  -0.026  -0.002  -0.025   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1336: real time      0.1337
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0957: real time      0.0957
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.55797    -2.63340    13.49005    -0.64537     1.25502    -8.30810
  Hartree     9.19610     8.76712    10.41725    -0.06493     0.12627    -0.83587
  E(xc)      -6.07517    -6.11880    -5.95099    -0.00674     0.01311    -0.08682
  Local     -18.94208   -16.22672   -26.67178     0.41581    -0.80860     5.35283
  n-local    -5.91020    -5.68076    -6.56284     0.03544    -0.06894     0.45634
  augment     0.28109     0.30097     0.22460     0.00307    -0.00598     0.03956
  Kinetic    20.14847    21.56041    16.12932     0.21824    -0.42440     2.80954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.26592    -0.02143     1.08536    -0.04449     0.08648    -0.57253
  in kB       0.42604    -0.03434     1.73895    -0.07128     0.13856    -0.91729
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =      0.82 kB
  Total+kin.     0.678      -0.028       1.817      -0.110       0.117      -0.777

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.981E+01 -.148E+01 -.191E+02   -.134E+02 0.202E+01 0.260E+02   0.265E+01 -.400E+00 -.515E+01   0.753E-05 -.159E-05 -.207E-04
   -.981E+01 0.148E+01 0.191E+02   0.134E+02 -.202E+01 -.260E+02   -.265E+01 0.400E+00 0.515E+01   -.753E-05 0.159E-05 0.207E-04
 -----------------------------------------------------------------------------------------------
   0.278E-10 -.161E-10 0.779E-11   0.000E+00 0.000E+00 0.000E+00   0.102E-10 0.232E-11 -.251E-11   -.300E-10 0.185E-10 0.551E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.84033      5.02412      5.31052        -0.928189      0.140101      1.804979
      5.15967      4.97588      4.68948         0.928189     -0.140101     -1.804979
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444731 eV

  energy  without entropy=       -6.72444731  energy(sigma->0) =       -6.72444731
 d Force = 0.2806950E-06[ 0.147E-02,-0.147E-02]  d Energy = 0.5921133E-06-0.311E-06
 d Force =-0.1124711E-04[ 0.211E-01,-0.212E-01]  d Ewald  =-0.1126762E-04 0.205E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1358: real time      0.1358


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.097494
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1131.36 K)
  nose potential ES     =        -0.112182
  nose kinetic   EPS    =         0.015982
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723154 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.808 BETA=-0.839
    WAVPRE:  cpu time      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1249: real time      1.1265


--------------------------------------- Ionic step      148  -------------------------------------------




--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0301: real time      0.0301
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3436: real time      0.3438

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7210988E-06  (-0.2661689E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.32320E-04    rms(broyden)= 0.25213E-04
  rms(prec ) = 0.32945E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463414
  -Hartree energ DENC   =       -28.38048407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681456
  PAW double counting   =        26.93014659      -26.98970828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953674
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444737 eV

  energy without entropy =       -6.72444737  energy(sigma->0) =       -6.72444737


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0508
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4654836E-06  (-0.8478732E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463414
  -Hartree energ DENC   =       -28.38045701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680880
  PAW double counting   =        26.93002854      -26.98959089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955785
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444784 eV

  energy without entropy =       -6.72444784  energy(sigma->0) =       -6.72444784


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3739     alpha+bet : -0.0552

 val. band max:      -10.5547789259   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1677252671   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3870536588
 Fermi energy:       -10.4753149383

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1677      0.00000
      3       0.5299      0.00000
      4       0.9713      0.00000
      5       0.9787      0.00000
      6       1.3427      0.00000
      7       1.3728      0.00000
      8       1.3921      0.00000
      9       1.9812      0.00000
     10       2.2617      0.00000
     11       2.2893      0.00000
     12       2.7249      0.00000
     13       2.7373      0.00000
     14       2.7523      0.00000
     15       2.8345      0.00000
     16       2.8758      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.010  -0.005
 -4.041  -6.881   0.001   0.020  -0.009
  0.001   0.001  -0.336   0.001  -0.001
  0.010   0.020   0.001  -0.316  -0.009
 -0.005  -0.009  -0.001  -0.009  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.027  -0.390   0.180
 -0.392   0.052   0.004   0.052  -0.024
 -0.027   0.004   0.000   0.004  -0.002
 -0.390   0.052   0.004   0.051  -0.024
  0.180  -0.024  -0.002  -0.024   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1346
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0950: real time      0.0950
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.88255    -2.64908    14.18117    -0.54283     1.17429    -7.78672
  Hartree     9.12697     8.76552    10.48801    -0.05462     0.11814    -0.78341
  E(xc)      -6.08219    -6.11894    -5.94379    -0.00567     0.01227    -0.08137
  Local     -18.50452   -16.21658   -27.11953     0.34974    -0.75658     5.01691
  n-local    -5.87326    -5.67991    -6.60066     0.02981    -0.06451     0.42771
  augment     0.28429     0.30105     0.22130     0.00258    -0.00558     0.03707
  Kinetic    20.37606    21.56572    15.89650     0.18356    -0.39710     2.63320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.21964    -0.02249     1.13274    -0.03742     0.08093    -0.53660
  in kB       0.35190    -0.03603     1.81484    -0.05996     0.12966    -0.85973
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =      0.81 kB
  Total+kin.     0.580      -0.031       1.872      -0.095       0.112      -0.746

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.901E+01 -.136E+01 -.195E+02   -.123E+02 0.185E+01 0.266E+02   0.243E+01 -.367E+00 -.526E+01   -.687E-05 0.136E-05 0.931E-05
   -.901E+01 0.136E+01 0.195E+02   0.123E+02 -.185E+01 -.266E+02   -.243E+01 0.367E+00 0.526E+01   0.687E-05 -.136E-05 -.931E-05
 -----------------------------------------------------------------------------------------------
   -.255E-10 -.416E-10 0.161E-09   0.000E+00 0.000E+00 0.000E+00   -.168E-10 -.863E-11 0.198E-10   0.326E-10 0.565E-10 -.238E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.85344      5.02210      5.31707        -0.851879      0.128381      1.842895
      5.14656      4.97790      4.68293         0.851879     -0.128381     -1.842895
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444784 eV

  energy  without entropy=       -6.72444784  energy(sigma->0) =       -6.72444784
 d Force =-0.4728081E-07[ 0.127E-02,-0.127E-02]  d Energy = 0.5282894E-06-0.576E-06
 d Force =-0.1111836E-04[ 0.183E-01,-0.184E-01]  d Ewald  =-0.1112757E-04 0.921E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1351: real time      0.1351


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724448  see above
  kinetic energy EKIN   =         0.082872
  kin. lattice  EKIN_LAT=         0.000000  (temperature  961.68 K)
  nose potential ES     =        -0.107962
  nose kinetic   EPS    =         0.026569
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722969 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.751 BETA=-0.783
    WAVPRE:  cpu time      0.0828: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1244: real time      1.1263


--------------------------------------- Ionic step      149  -------------------------------------------




--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0350: real time      0.0350
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3484: real time      0.3484

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2898015E-05  (-0.1949700E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448727 magnetization 

 Broyden mixing:
  rms(total) = 0.52972E-04    rms(broyden)= 0.50373E-04
  rms(prec ) = 0.69756E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464449
  -Hartree energ DENC   =       -28.38056323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682387
  PAW double counting   =        26.93360520      -26.99316999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947125
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444448 eV

  energy without entropy =       -6.72444448  energy(sigma->0) =       -6.72444448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0505
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7810039E-06  (-0.7107267E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448727 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464449
  -Hartree energ DENC   =       -28.38071108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684507
  PAW double counting   =        26.93387961      -26.99344497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10934481
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444526 eV

  energy without entropy =       -6.72444526  energy(sigma->0) =       -6.72444526


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3803     alpha+bet : -0.0552

 val. band max:      -10.5546724074   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1745676188   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3801047886
 Fermi energy:       -10.4752758345

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1746      0.00000
      3       0.5271      0.00000
      4       0.9716      0.00000
      5       0.9758      0.00000
      6       1.3476      0.00000
      7       1.3580      0.00000
      8       1.3804      0.00000
      9       1.9775      0.00000
     10       2.2512      0.00000
     11       2.2784      0.00000
     12       2.7236      0.00000
     13       2.7303      0.00000
     14       2.7493      0.00000
     15       2.8350      0.00000
     16       2.8645      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.010  -0.004
 -4.041  -6.881   0.001   0.020  -0.009
  0.001   0.001  -0.336   0.001  -0.001
  0.010   0.020   0.001  -0.315  -0.009
 -0.004  -0.009  -0.001  -0.009  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.025  -0.397   0.165
 -0.392   0.052   0.003   0.052  -0.022
 -0.025   0.003   0.000   0.003  -0.001
 -0.397   0.052   0.003   0.053  -0.022
  0.165  -0.022  -0.001  -0.022   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0834: real time      0.0835
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0957: real time      0.0957
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.30659    -2.66243    14.77048    -0.45548     1.09324    -7.26261
  Hartree     9.06800     8.76414    10.54830    -0.04583     0.10999    -0.73068
  E(xc)      -6.08822    -6.11913    -5.93771    -0.00476     0.01142    -0.07590
  Local     -18.13139   -16.20792   -27.50126     0.29346    -0.70437     4.67923
  n-local    -5.84173    -5.67918    -6.63289     0.02501    -0.06005     0.39893
  augment     0.28707     0.30111     0.21845     0.00217    -0.00521     0.03458
  Kinetic    20.57002    21.57016    15.69794     0.15402    -0.36969     2.45598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.18009    -0.02350     1.17306    -0.03141     0.07533    -0.50047
  in kB       0.28853    -0.03766     1.87945    -0.05032     0.12069    -0.80184
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =      0.79 kB
  Total+kin.     0.486      -0.033       1.919      -0.081       0.107      -0.713

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.826E+01 -.124E+01 -.198E+02   -.113E+02 0.170E+01 0.270E+02   0.223E+01 -.336E+00 -.535E+01   0.286E-04 -.365E-05 -.346E-04
   -.826E+01 0.124E+01 0.198E+02   0.113E+02 -.170E+01 -.270E+02   -.223E+01 0.336E+00 0.535E+01   -.286E-04 0.365E-05 0.346E-04
 -----------------------------------------------------------------------------------------------
   -.285E-09 0.189E-10 0.420E-10   0.000E+00 0.000E+00 0.000E+00   -.792E-10 0.398E-11 -.152E-10   0.459E-10 0.519E-10 -.107E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86562      5.02023      5.32254        -0.781013      0.117484      1.874694
      5.13438      4.97977      4.67746         0.781013     -0.117484     -1.874694
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444526 eV

  energy  without entropy=       -6.72444526  energy(sigma->0) =       -6.72444526
 d Force = 0.7287025E-06[ 0.106E-02,-0.106E-02]  d Energy =-0.2582495E-05 0.331E-05
 d Force =-0.1034375E-04[ 0.152E-01,-0.153E-01]  d Ewald  =-0.1035089E-04 0.715E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1353: real time      0.1354


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.067916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  788.13 K)
  nose potential ES     =        -0.102800
  nose kinetic   EPS    =         0.036472
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722857 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.709 BETA=-0.741
    WAVPRE:  cpu time      0.0829: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1298: real time      1.1314


--------------------------------------- Ionic step      150  -------------------------------------------




--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0676
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1031
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3443

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3268756E-05  (-0.1349066E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448707 magnetization 

 Broyden mixing:
  rms(total) = 0.77372E-04    rms(broyden)= 0.76383E-04
  rms(prec ) = 0.10216E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465387
  -Hartree energ DENC   =       -28.38080231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685914
  PAW double counting   =        26.93757077      -26.99713661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10927250
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444121 eV

  energy without entropy =       -6.72444121  energy(sigma->0) =       -6.72444121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1022
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3237: real time      0.3239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1187542E-05  (-0.3008362E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.43243E-04    rms(broyden)= 0.43162E-04
  rms(prec ) = 0.67471E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5989
  1.5989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465387
  -Hartree energ DENC   =       -28.38052813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681843
  PAW double counting   =        26.93709043      -26.99665442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950900
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444239 eV

  energy without entropy =       -6.72444239  energy(sigma->0) =       -6.72444239


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1015: real time      0.1015
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3274

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1462168E-05  (-0.8727419E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.19469E-04    rms(broyden)= 0.19460E-04
  rms(prec ) = 0.45347E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8365
  1.0336  2.6395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465387
  -Hartree energ DENC   =       -28.38050928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681502
  PAW double counting   =        26.93718053      -26.99674440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444386 eV

  energy without entropy =       -6.72444386  energy(sigma->0) =       -6.72444386


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1819602E-05  (-0.1577089E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.88286E-05    rms(broyden)= 0.88265E-05
  rms(prec ) = 0.28439E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2915
  1.0226  3.3380  2.5141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465387
  -Hartree energ DENC   =       -28.38049809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681234
  PAW double counting   =        26.93728758      -26.99685147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953633
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444568 eV

  energy without entropy =       -6.72444568  energy(sigma->0) =       -6.72444568


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1029
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3285: real time      0.3286

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2339558E-05  (-0.6775924E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.26231E-05    rms(broyden)= 0.26229E-05
  rms(prec ) = 0.46420E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6484
  5.9301  2.6175  0.9763  1.0696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465387
  -Hartree energ DENC   =       -28.38049715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681025
  PAW double counting   =        26.93734356      -26.99690759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953738
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444802 eV

  energy without entropy =       -6.72444802  energy(sigma->0) =       -6.72444802


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0302: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1291: real time      0.1292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6045065E-07  (-0.1112248E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465387
  -Hartree energ DENC   =       -28.38049454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680973
  PAW double counting   =        26.93731500      -26.99687899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953957
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444808 eV

  energy without entropy =       -6.72444808  energy(sigma->0) =       -6.72444808


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3625     alpha+bet : -0.0552

 val. band max:      -10.5547697848   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1583222577   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3964475272
 Fermi energy:       -10.4752776036

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1583      0.00000
      3       0.5283      0.00000
      4       0.9788      0.00000
      5       0.9835      0.00000
      6       1.3698      0.00000
      7       1.3844      0.00000
      8       1.3925      0.00000
      9       1.9795      0.00000
     10       2.2971      0.00000
     11       2.3013      0.00000
     12       2.7283      0.00000
     13       2.7350      0.00000
     14       2.7668      0.00000
     15       2.8685      0.00000
     16       2.8805      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.010  -0.004
 -4.041  -6.881   0.001   0.021  -0.008
  0.001   0.001  -0.336   0.001  -0.000
  0.010   0.021   0.001  -0.315  -0.008
 -0.004  -0.008  -0.000  -0.008  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.023  -0.403   0.152
 -0.392   0.052   0.003   0.053  -0.020
 -0.023   0.003   0.000   0.003  -0.001
 -0.403   0.053   0.003   0.055  -0.021
  0.152  -0.020  -0.001  -0.021   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1349: real time      0.1349
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0825: real time      0.0825
    FORHAR:  cpu time      0.0115: real time      0.0116
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.17499    -2.67357    15.26321    -0.38252     1.01487    -6.75526
  Hartree     9.01873     8.76301    10.59875    -0.03849     0.10210    -0.67964
  E(xc)      -6.09320    -6.11921    -5.93253    -0.00400     0.01060    -0.07059
  Local     -17.81943   -16.20072   -27.82049     0.24646    -0.65387     4.35235
  n-local    -5.81540    -5.67858    -6.65987     0.02100    -0.05575     0.37107
  augment     0.28937     0.30117     0.21607     0.00182    -0.00484     0.03217
  Kinetic    20.73229    21.57396    15.53201     0.12935    -0.34319     2.28441
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14712    -0.02419     1.20690    -0.02638     0.06992    -0.46548
  in kB       0.23571    -0.03876     1.93366    -0.04226     0.11203    -0.74578
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      0.78 kB
  Total+kin.     0.400      -0.035       1.961      -0.067       0.102      -0.679

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.757E+01 -.114E+01 -.201E+02   -.103E+02 0.155E+01 0.274E+02   0.204E+01 -.307E+00 -.543E+01   -.151E-05 0.248E-06 -.211E-05
   -.757E+01 0.114E+01 0.201E+02   0.103E+02 -.155E+01 -.274E+02   -.204E+01 0.307E+00 0.543E+01   0.151E-05 -.248E-06 0.211E-05
 -----------------------------------------------------------------------------------------------
   -.243E-10 0.747E-11 0.230E-10   0.000E+00 0.000E+00 0.000E+00   -.125E-11 -.223E-11 -.945E-11   0.217E-10 -.714E-11 -.176E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87673      5.01852      5.32705        -0.716532      0.107564      1.900814
      5.12327      4.98148      4.67295         0.716532     -0.107564     -1.900814
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444808 eV

  energy  without entropy=       -6.72444808  energy(sigma->0) =       -6.72444808
 d Force =-0.5687281E-06[ 0.851E-03,-0.852E-03]  d Energy = 0.2819561E-05-0.339E-05
 d Force =-0.9373366E-05[ 0.123E-01,-0.123E-01]  d Ewald  =-0.9378639E-05 0.527E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1371: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724448  see above
  kinetic energy EKIN   =         0.054168
  kin. lattice  EKIN_LAT=         0.000000  (temperature  628.59 K)
  nose potential ES     =        -0.096943
  nose kinetic   EPS    =         0.044394
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722830 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.680 BETA=-0.712
    WAVPRE:  cpu time      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.4411: real time      2.4433


--------------------------------------- Ionic step      151  -------------------------------------------




--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0689
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0964: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3456

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1199517E-04  (-0.5583838E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.41297E-04    rms(broyden)= 0.40647E-04
  rms(prec ) = 0.86489E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466208
  -Hartree energ DENC   =       -28.38019070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677339
  PAW double counting   =        26.94020092      -26.99976300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10980514
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443602 eV

  energy without entropy =       -6.72443602  energy(sigma->0) =       -6.72443602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1011: real time      0.1011
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3219: real time      0.3220

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1552560E-05  (-0.6240846E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.24169E-04    rms(broyden)= 0.24121E-04
  rms(prec ) = 0.69785E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9354
  1.9354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466208
  -Hartree energ DENC   =       -28.38036512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679737
  PAW double counting   =        26.94049073      -27.00005401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965505
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443757 eV

  energy without entropy =       -6.72443757  energy(sigma->0) =       -6.72443757


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3230: real time      0.3231

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3061250E-05  (-0.1979650E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.10926E-04    rms(broyden)= 0.10922E-04
  rms(prec ) = 0.46536E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0233
  1.2439  2.8028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466208
  -Hartree energ DENC   =       -28.38053164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681826
  PAW double counting   =        26.94066805      -27.00023250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951131
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444063 eV

  energy without entropy =       -6.72444063  energy(sigma->0) =       -6.72444063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1078: real time      0.1078
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3351: real time      0.3352

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3994818E-05  (-0.7690861E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.14058E-04    rms(broyden)= 0.14058E-04
  rms(prec ) = 0.20147E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7599
  4.7888  1.0501  2.4407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466208
  -Hartree energ DENC   =       -28.38060271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682454
  PAW double counting   =        26.94058542      -27.00015007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945032
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444463 eV

  energy without entropy =       -6.72444463  energy(sigma->0) =       -6.72444463


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0521
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0310: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1306: real time      0.1307

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7521864E-06  (-0.1730204E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466208
  -Hartree energ DENC   =       -28.38048311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680682
  PAW double counting   =        26.94038209      -26.99994576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955394
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444538 eV

  energy without entropy =       -6.72444538  energy(sigma->0) =       -6.72444538


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3642     alpha+bet : -0.0552

 val. band max:      -10.5547769679   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1595385696   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3952383983
 Fermi energy:       -10.4752800145

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1595      0.00000
      3       0.5302      0.00000
      4       0.9772      0.00000
      5       0.9796      0.00000
      6       1.3680      0.00000
      7       1.3802      0.00000
      8       1.3940      0.00000
      9       1.9822      0.00000
     10       2.2891      0.00000
     11       2.2995      0.00000
     12       2.7315      0.00000
     13       2.7356      0.00000
     14       2.7590      0.00000
     15       2.8664      0.00000
     16       2.8813      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.010  -0.004
 -4.041  -6.881   0.001   0.021  -0.007
  0.001   0.001  -0.336   0.001  -0.000
  0.010   0.021   0.001  -0.314  -0.008
 -0.004  -0.007  -0.000  -0.008  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.021  -0.407   0.139
 -0.392   0.052   0.003   0.054  -0.018
 -0.021   0.003   0.000   0.003  -0.001
 -0.407   0.054   0.003   0.056  -0.019
  0.139  -0.018  -0.001  -0.019   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1417: real time      0.1417
    FORLOC:  cpu time      0.0122: real time      0.0122
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0829: real time      0.0829
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0973: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.57245    -2.68274    15.66985    -0.32237     0.94115    -6.27766
  Hartree     8.97806     8.76208    10.64036    -0.03243     0.09469    -0.63159
  E(xc)      -6.09733    -6.11930    -5.92829    -0.00337     0.00983    -0.06560
  Local     -17.56195   -16.19478   -28.08392     0.20770    -0.60638     4.04465
  n-local    -5.79365    -5.67809    -6.68212     0.01770    -0.05170     0.34484
  augment     0.29124     0.30122     0.21412     0.00154    -0.00448     0.02990
  Kinetic    20.86617    21.57706    15.39505     0.10901    -0.31826     2.12290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.11983    -0.02481     1.23479    -0.02222     0.06485    -0.43255
  in kB       0.19200    -0.03974     1.97835    -0.03561     0.10390    -0.69302
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =      0.76 kB
  Total+kin.     0.325      -0.037       1.996      -0.056       0.096      -0.644

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.696E+01 -.104E+01 -.203E+02   -.950E+01 0.142E+01 0.277E+02   0.188E+01 -.282E+00 -.549E+01   -.480E-06 0.412E-07 0.581E-05
   -.696E+01 0.104E+01 0.203E+02   0.950E+01 -.142E+01 -.277E+02   -.188E+01 0.282E+00 0.549E+01   0.480E-06 -.412E-07 -.581E-05
 -----------------------------------------------------------------------------------------------
   0.372E-10 -.598E-11 -.439E-10   0.000E+00 0.000E+00 0.000E+00   0.923E-11 -.375E-11 -.693E-11   -.354E-10 0.508E-11 0.531E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88672      5.01698      5.33073        -0.658529      0.098613      1.922110
      5.11328      4.98302      4.66927         0.658529     -0.098613     -1.922110
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444538 eV

  energy  without entropy=       -6.72444538  energy(sigma->0) =       -6.72444538
 d Force =-0.2450517E-05[ 0.669E-03,-0.674E-03]  d Energy =-0.2694809E-05 0.244E-06
 d Force =-0.8190012E-05[ 0.969E-02,-0.970E-02]  d Ewald  =-0.8203508E-05 0.135E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1364: real time      0.1364


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.042413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  492.18 K)
  nose potential ES     =        -0.090617
  nose kinetic   EPS    =         0.049797
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722853 eV

  maximum distance moved by ions :      0.95E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.661 BETA=-0.693
    WAVPRE:  cpu time      0.0840: real time      0.0840
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.1241: real time      2.1261


--------------------------------------- Ionic step      152  -------------------------------------------




--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1052: real time      0.1053
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3481: real time      0.3483

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4120189E-05  (-0.5734802E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.23605E-04    rms(broyden)= 0.22813E-04
  rms(prec ) = 0.33612E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466910
  -Hartree energ DENC   =       -28.38058883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682362
  PAW double counting   =        26.94270418      -27.00226866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946634
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444051 eV

  energy without entropy =       -6.72444051  energy(sigma->0) =       -6.72444051


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1243: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3717310E-06  (-0.1184659E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466910
  -Hartree energ DENC   =       -28.38056635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682028
  PAW double counting   =        26.94267096      -27.00223531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948598
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444088 eV

  energy without entropy =       -6.72444088  energy(sigma->0) =       -6.72444088


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3747     alpha+bet : -0.0552

 val. band max:      -10.5547429924   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691294785   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3856135139
 Fermi energy:       -10.4753147347

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1691      0.00000
      3       0.5290      0.00000
      4       0.9730      0.00000
      5       0.9770      0.00000
      6       1.3556      0.00000
      7       1.3648      0.00000
      8       1.3846      0.00000
      9       1.9825      0.00000
     10       2.2596      0.00000
     11       2.2856      0.00000
     12       2.7265      0.00000
     13       2.7330      0.00000
     14       2.7533      0.00000
     15       2.8445      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
 -2.344  -4.041   0.000   0.011  -0.003
 -4.041  -6.881   0.001   0.021  -0.007
  0.000   0.001  -0.336   0.001  -0.000
  0.011   0.021   0.001  -0.314  -0.007
 -0.003  -0.007  -0.000  -0.007  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.019  -0.411   0.128
 -0.392   0.052   0.003   0.054  -0.017
 -0.019   0.003   0.000   0.003  -0.001
 -0.411   0.054   0.003   0.057  -0.018
  0.128  -0.017  -0.001  -0.018   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0951: real time      0.0951
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.89811    -2.69024    16.00301    -0.27314     0.87316    -5.83695
  Hartree     8.94472     8.76130    10.67445    -0.02748     0.08785    -0.58725
  E(xc)      -6.10074    -6.11939    -5.92484    -0.00285     0.00912    -0.06100
  Local     -17.35097   -16.18993   -28.29974     0.17598    -0.56257     3.76070
  n-local    -5.77582    -5.67768    -6.70034     0.01500    -0.04797     0.32064
  augment     0.29274     0.30127     0.21252     0.00131    -0.00415     0.02780
  Kinetic    20.97585    21.57956    15.28281     0.09236    -0.29527     1.97387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09743    -0.02536     1.25761    -0.01883     0.06017    -0.40218
  in kB       0.15610    -0.04063     2.01491    -0.03016     0.09640    -0.64436
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =      0.75 kB
  Total+kin.     0.261      -0.038       2.027      -0.046       0.091      -0.609

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.641E+01 -.959E+00 -.205E+02   -.875E+01 0.131E+01 0.280E+02   0.173E+01 -.259E+00 -.554E+01   0.100E-04 -.123E-05 -.648E-05
   -.641E+01 0.959E+00 0.205E+02   0.875E+01 -.131E+01 -.280E+02   -.173E+01 0.259E+00 0.554E+01   -.100E-04 0.123E-05 0.648E-05
 -----------------------------------------------------------------------------------------------
   -.391E-10 0.110E-12 0.708E-10   0.000E+00 0.000E+00 0.000E+00   -.107E-10 0.192E-12 -.277E-12   -.227E-10 0.129E-11 -.115E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89561      5.01562      5.33371        -0.606815      0.090622      1.939415
      5.10439      4.98438      4.66629         0.606815     -0.090622     -1.939415
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444088 eV

  energy  without entropy=       -6.72444088  energy(sigma->0) =       -6.72444088
 d Force =-0.2495245E-05[ 0.520E-03,-0.525E-03]  d Energy =-0.4500644E-05 0.201E-05
 d Force =-0.7016387E-05[ 0.753E-02,-0.754E-02]  d Ewald  =-0.7018816E-05 0.243E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1350: real time      0.1350


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.032849
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.19 K)
  nose potential ES     =        -0.084015
  nose kinetic   EPS    =         0.052707
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722901 eV

  maximum distance moved by ions :      0.83E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.651 BETA=-0.681
    WAVPRE:  cpu time      0.0826: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1277: real time      1.1292


--------------------------------------- Ionic step      153  -------------------------------------------




--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3441

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2791811E-05  (-0.3328018E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.92855E-05    rms(broyden)= 0.79941E-05
  rms(prec ) = 0.33611E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467505
  -Hartree energ DENC   =       -28.38045552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680631
  PAW double counting   =        26.94322270      -27.00278659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958609
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443772 eV

  energy without entropy =       -6.72443772  energy(sigma->0) =       -6.72443772


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1234: real time      0.1235

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4950028E-06  (-0.1189246E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467505
  -Hartree energ DENC   =       -28.38045440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680570
  PAW double counting   =        26.94324939      -27.00281331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958707
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443821 eV

  energy without entropy =       -6.72443821  energy(sigma->0) =       -6.72443821


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3772     alpha+bet : -0.0552

 val. band max:      -10.5547935337   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717621224   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3830314114
 Fermi energy:       -10.4753911603

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1718      0.00000
      3       0.5272      0.00000
      4       0.9734      0.00000
      5       0.9773      0.00000
      6       1.3536      0.00000
      7       1.3587      0.00000
      8       1.3831      0.00000
      9       1.9796      0.00000
     10       2.2579      0.00000
     11       2.2805      0.00000
     12       2.7272      0.00000
     13       2.7310      0.00000
     14       2.7526      0.00000
     15       2.8412      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
 -2.344  -4.041   0.000   0.011  -0.003
 -4.041  -6.881   0.001   0.021  -0.006
  0.000   0.001  -0.336   0.001  -0.000
  0.011   0.021   0.001  -0.313  -0.007
 -0.003  -0.006  -0.000  -0.007  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.018  -0.414   0.119
 -0.392   0.052   0.002   0.055  -0.016
 -0.018   0.002   0.000   0.002  -0.001
 -0.414   0.055   0.002   0.058  -0.017
  0.119  -0.016  -0.001  -0.017   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1348
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.16425    -2.69635    16.27528    -0.23295     0.81127    -5.43570
  Hartree     8.91749     8.76069    10.70233    -0.02344     0.08162    -0.54688
  E(xc)      -6.10349    -6.11944    -5.92199    -0.00243     0.00848    -0.05680
  Local     -17.17855   -16.18598   -28.47614     0.15009    -0.52270     3.50218
  n-local    -5.76126    -5.67735    -6.71525     0.01279    -0.04457     0.29860
  augment     0.29398     0.30130     0.21121     0.00111    -0.00386     0.02589
  Kinetic    21.06555    21.58165    15.19110     0.07877    -0.27435     1.83818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07920    -0.02574     1.27629    -0.01606     0.05590    -0.37452
  in kB       0.12689    -0.04124     2.04484    -0.02573     0.08956    -0.60005
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.209      -0.039       2.053      -0.038       0.086      -0.575

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.593E+01 -.885E+00 -.207E+02   -.809E+01 0.121E+01 0.282E+02   0.160E+01 -.239E+00 -.558E+01   0.103E-05 0.268E-06 0.172E-04
   -.593E+01 0.885E+00 0.207E+02   0.809E+01 -.121E+01 -.282E+02   -.160E+01 0.239E+00 0.558E+01   -.103E-05 -.268E-06 -.172E-04
 -----------------------------------------------------------------------------------------------
   0.156E-09 -.233E-10 -.104E-09   0.000E+00 0.000E+00 0.000E+00   0.445E-10 -.949E-11 -.877E-11   -.609E-10 0.243E-10 0.117E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90349      5.01440      5.33612        -0.560983      0.083564      1.953424
      5.09651      4.98560      4.66388         0.560983     -0.083564     -1.953424
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443821 eV

  energy  without entropy=       -6.72443821  energy(sigma->0) =       -6.72443821
 d Force =-0.1513829E-05[ 0.402E-03,-0.405E-03]  d Energy =-0.2668539E-05 0.115E-05
 d Force =-0.5938527E-05[ 0.581E-02,-0.582E-02]  d Ewald  =-0.5950011E-05 0.115E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1366: real time      0.1366


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.025321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.84 K)
  nose potential ES     =        -0.077296
  nose kinetic   EPS    =         0.053456
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722957 eV

  maximum distance moved by ions :      0.73E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.648 BETA=-0.677
    WAVPRE:  cpu time      0.0827: real time      0.0829
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1242: real time      1.1258


--------------------------------------- Ionic step      154  -------------------------------------------




--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3413: real time      0.3413

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2089677E-05  (-0.1598861E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.17033E-04    rms(broyden)= 0.16819E-04
  rms(prec ) = 0.20893E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468004
  -Hartree energ DENC   =       -28.38062483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682923
  PAW double counting   =        26.94320315      -27.00276870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944513
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443981 eV

  energy without entropy =       -6.72443981  energy(sigma->0) =       -6.72443981


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0261: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1240: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1107722E-06  (-0.2439542E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468004
  -Hartree energ DENC   =       -28.38056186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681970
  PAW double counting   =        26.94296542      -27.00253034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949931
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443992 eV

  energy without entropy =       -6.72443992  energy(sigma->0) =       -6.72443992


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3659     alpha+bet : -0.0552

 val. band max:      -10.5547496530   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1614198167   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3933298362
 Fermi energy:       -10.4752593515

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1614      0.00000
      3       0.5274      0.00000
      4       0.9770      0.00000
      5       0.9830      0.00000
      6       1.3600      0.00000
      7       1.3813      0.00000
      8       1.3957      0.00000
      9       1.9743      0.00000
     10       2.2897      0.00000
     11       2.2963      0.00000
     12       2.7232      0.00000
     13       2.7326      0.00000
     14       2.7678      0.00000
     15       2.8647      0.00000
     16       2.8802      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.003
 -4.041  -6.881   0.001   0.021  -0.006
  0.000   0.001  -0.336   0.001  -0.000
  0.011   0.021   0.001  -0.313  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.016  -0.416   0.110
 -0.392   0.052   0.002   0.055  -0.015
 -0.016   0.002   0.000   0.002  -0.001
 -0.416   0.055   0.002   0.058  -0.015
  0.110  -0.015  -0.001  -0.015   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1344: real time      0.1344
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0952: real time      0.0952
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.38197    -2.70134    16.49799    -0.20011     0.75541    -5.07343
  Hartree     8.89519     8.76016    10.72511    -0.02013     0.07600    -0.51043
  E(xc)      -6.10578    -6.11951    -5.91969    -0.00209     0.00789    -0.05301
  Local     -17.03750   -16.18274   -28.62039     0.12893    -0.48670     3.26877
  n-local    -5.74934    -5.67707    -6.72743     0.01099    -0.04150     0.27870
  augment     0.29501     0.30133     0.21015     0.00095    -0.00359     0.02416
  Kinetic    21.13884    21.58329    15.11606     0.06766    -0.25545     1.71567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06421    -0.02614     1.29155    -0.01381     0.05205    -0.34956
  in kB       0.10287    -0.04189     2.06929    -0.02212     0.08340    -0.56006
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     0.167      -0.040       2.074      -0.032       0.081      -0.542

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.550E+01 -.819E+00 -.208E+02   -.751E+01 0.112E+01 0.283E+02   0.149E+01 -.221E+00 -.561E+01   0.470E-05 -.665E-06 -.167E-04
   -.550E+01 0.819E+00 0.208E+02   0.751E+01 -.112E+01 -.283E+02   -.149E+01 0.221E+00 0.561E+01   -.470E-05 0.665E-06 0.167E-04
 -----------------------------------------------------------------------------------------------
   -.159E-09 0.416E-10 0.379E-09   0.000E+00 0.000E+00 0.000E+00   -.379E-10 0.216E-10 0.506E-10   0.137E-09 -.299E-10 -.300E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91044      5.01333      5.33809        -0.520487      0.077350      1.964877
      5.08956      4.98667      4.66191         0.520487     -0.077350     -1.964877
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443992 eV

  energy  without entropy=       -6.72443992  energy(sigma->0) =       -6.72443992
 d Force =-0.3250812E-06[ 0.310E-03,-0.311E-03]  d Energy = 0.1705446E-05-0.203E-05
 d Force =-0.4994736E-05[ 0.447E-02,-0.448E-02]  d Ewald  =-0.4995768E-05 0.103E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1352: real time      0.1353


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.019522
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.54 K)
  nose potential ES     =        -0.070584
  nose kinetic   EPS    =         0.052490
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723012 eV

  maximum distance moved by ions :      0.64E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.650 BETA=-0.677
    WAVPRE:  cpu time      0.0829: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1214: real time      1.1230


--------------------------------------- Ionic step      155  -------------------------------------------




--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1029
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3402: real time      0.3403

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2350736E-06  (-0.9285289E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.11527E-04    rms(broyden)= 0.11361E-04
  rms(prec ) = 0.17834E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468423
  -Hartree energ DENC   =       -28.38035696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678906
  PAW double counting   =        26.94062613      -27.00018919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10967975
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444004 eV

  energy without entropy =       -6.72444004  energy(sigma->0) =       -6.72444004


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1337: real time      0.1337

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1379524E-06  (-0.3236060E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468423
  -Hartree energ DENC   =       -28.38041750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679783
  PAW double counting   =        26.94084718      -27.00041082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10962753
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444018 eV

  energy without entropy =       -6.72444018  energy(sigma->0) =       -6.72444018


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3696     alpha+bet : -0.0552

 val. band max:      -10.5548137629   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641448667   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3906688962
 Fermi energy:       -10.4752788574

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1641      0.00000
      3       0.5289      0.00000
      4       0.9762      0.00000
      5       0.9806      0.00000
      6       1.3406      0.00000
      7       1.3903      0.00000
      8       1.3924      0.00000
      9       1.9562      0.00000
     10       2.2940      0.00000
     11       2.3033      0.00000
     12       2.7237      0.00000
     13       2.7315      0.00000
     14       2.7658      0.00000
     15       2.8385      0.00000
     16       2.8877      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.003
 -4.041  -6.881   0.001   0.021  -0.005
  0.000   0.001  -0.336   0.001  -0.000
  0.011   0.021   0.001  -0.313  -0.006
 -0.003  -0.005  -0.000  -0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.015  -0.418   0.103
 -0.392   0.052   0.002   0.055  -0.014
 -0.015   0.002   0.000   0.002  -0.001
 -0.418   0.055   0.002   0.059  -0.014
  0.103  -0.014  -0.001  -0.014   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1343
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0829: real time      0.0829
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0953: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56073    -2.70543    16.68085    -0.17317     0.70520    -4.74782
  Hartree     8.87692     8.75976    10.74385    -0.01742     0.07095    -0.47767
  E(xc)      -6.10761    -6.11952    -5.91776    -0.00181     0.00737    -0.04961
  Local     -16.92171   -16.18010   -28.73889     0.11157    -0.45435     3.05900
  n-local    -5.73956    -5.67687    -6.73745     0.00951    -0.03874     0.26082
  augment     0.29587     0.30135     0.20929     0.00081    -0.00336     0.02261
  Kinetic    21.19911    21.58473    15.05452     0.05856    -0.23847     1.60557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05204    -0.02633     1.30415    -0.01196     0.04859    -0.32710
  in kB       0.08337    -0.04219     2.08947    -0.01916     0.07785    -0.52408
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     0.134      -0.041       2.093      -0.027       0.076      -0.511

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.513E+01 -.761E+00 -.209E+02   -.699E+01 0.104E+01 0.285E+02   0.138E+01 -.206E+00 -.563E+01   -.565E-05 0.704E-06 0.198E-04
   -.513E+01 0.761E+00 0.209E+02   0.699E+01 -.104E+01 -.285E+02   -.138E+01 0.206E+00 0.563E+01   0.565E-05 -.704E-06 -.198E-04
 -----------------------------------------------------------------------------------------------
   0.144E-09 -.334E-10 -.433E-09   0.000E+00 0.000E+00 0.000E+00   0.381E-10 -.791E-12 -.378E-10   -.141E-09 0.419E-10 0.336E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91659      5.01239      5.33969        -0.484721      0.071871      1.974145
      5.08341      4.98761      4.66031         0.484721     -0.071871     -1.974145
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444018 eV

  energy  without entropy=       -6.72444018  energy(sigma->0) =       -6.72444018
 d Force = 0.5188489E-06[ 0.240E-03,-0.239E-03]  d Energy = 0.2622539E-06 0.257E-06
 d Force =-0.4192778E-05[ 0.345E-02,-0.346E-02]  d Ewald  =-0.4193447E-05 0.669E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1353: real time      0.1353


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.015111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  175.35 K)
  nose potential ES     =        -0.063975
  nose kinetic   EPS    =         0.050247
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723057 eV

  maximum distance moved by ions :      0.57E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.656 BETA=-0.681
    WAVPRE:  cpu time      0.0825: real time      0.0825
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.1285: real time      1.1300


--------------------------------------- Ionic step      156  -------------------------------------------




--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3432: real time      0.3433

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1171611E-06  (-0.7061093E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.12366E-04    rms(broyden)= 0.12288E-04
  rms(prec ) = 0.23751E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468776
  -Hartree energ DENC   =       -28.38063456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682920
  PAW double counting   =        26.93943543      -26.99900127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944315
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444016 eV

  energy without entropy =       -6.72444016  energy(sigma->0) =       -6.72444016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1232: real time      0.1233

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2160916E-06  (-0.4249898E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468776
  -Hartree energ DENC   =       -28.38056843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681945
  PAW double counting   =        26.93920321      -26.99876836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950044
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444038 eV

  energy without entropy =       -6.72444038  energy(sigma->0) =       -6.72444038


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3712     alpha+bet : -0.0552

 val. band max:      -10.5547502176   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655216686   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3892285490
 Fermi energy:       -10.4752409711

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1655      0.00000
      3       0.5310      0.00000
      4       0.9758      0.00000
      5       0.9768      0.00000
      6       1.3419      0.00000
      7       1.3843      0.00000
      8       1.3916      0.00000
      9       1.9552      0.00000
     10       2.2908      0.00000
     11       2.3014      0.00000
     12       2.7296      0.00000
     13       2.7321      0.00000
     14       2.7582      0.00000
     15       2.8386      0.00000
     16       2.8834      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.002
 -4.041  -6.881   0.001   0.022  -0.005
  0.000   0.001  -0.336   0.001  -0.000
  0.011   0.022   0.001  -0.313  -0.005
 -0.002  -0.005  -0.000  -0.005  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.014  -0.420   0.096
 -0.392   0.052   0.002   0.055  -0.013
 -0.014   0.002   0.000   0.002  -0.000
 -0.420   0.055   0.002   0.059  -0.014
  0.096  -0.013  -0.000  -0.014   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0826: real time      0.0827
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0951: real time      0.0951
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.70833    -2.70880    16.83182    -0.15096     0.66014    -4.45563
  Hartree     8.86180     8.75940    10.75927    -0.01519     0.06642    -0.44827
  E(xc)      -6.10917    -6.11959    -5.91621    -0.00158     0.00690    -0.04656
  Local     -16.82608   -16.17791   -28.83665     0.09726    -0.42532     2.87073
  n-local    -5.73147    -5.67667    -6.74570     0.00829    -0.03627     0.24477
  augment     0.29660     0.30137     0.20859     0.00071    -0.00314     0.02122
  Kinetic    21.24877    21.58580    15.00363     0.05104    -0.22324     1.50675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04185    -0.02665     1.31449    -0.01043     0.04548    -0.30699
  in kB       0.06705    -0.04270     2.10604    -0.01670     0.07287    -0.49185
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     0.106      -0.042       2.108      -0.023       0.071      -0.482

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.479E+01 -.710E+00 -.210E+02   -.654E+01 0.969E+00 0.286E+02   0.129E+01 -.192E+00 -.566E+01   0.356E-05 -.689E-06 -.246E-04
   -.479E+01 0.710E+00 0.210E+02   0.654E+01 -.969E+00 -.286E+02   -.129E+01 0.192E+00 0.566E+01   -.356E-05 0.689E-06 0.246E-04
 -----------------------------------------------------------------------------------------------
   -.110E-09 0.120E-10 0.509E-09   0.000E+00 0.000E+00 0.000E+00   -.587E-11 -.409E-12 0.601E-10   0.142E-09 -.317E-10 -.375E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92202      5.01155      5.34101        -0.453133      0.067037      1.981862
      5.07798      4.98845      4.65899         0.453133     -0.067037     -1.981862
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444038 eV

  energy  without entropy=       -6.72444038  energy(sigma->0) =       -6.72444038
 d Force = 0.7470679E-06[ 0.187E-03,-0.185E-03]  d Energy = 0.1953002E-06 0.552E-06
 d Force =-0.3524017E-05[ 0.268E-02,-0.269E-02]  d Ewald  =-0.3524453E-05 0.435E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1354: real time      0.1354


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.011775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  136.65 K)
  nose potential ES     =        -0.057541
  nose kinetic   EPS    =         0.047114
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723092 eV

  maximum distance moved by ions :      0.50E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.665 BETA=-0.688
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1217: real time      1.1231


--------------------------------------- Ionic step      157  -------------------------------------------




--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    SETDIJ:  cpu time      0.0473: real time      0.0475
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3453

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1052712E-05  (-0.6194399E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.10345E-04    rms(broyden)= 0.10303E-04
  rms(prec ) = 0.18589E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469073
  -Hartree energ DENC   =       -28.38039840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679409
  PAW double counting   =        26.93620585      -26.99576903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965088
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444121 eV

  energy without entropy =       -6.72444121  energy(sigma->0) =       -6.72444121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1243: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1541413E-06  (-0.1318874E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469073
  -Hartree energ DENC   =       -28.38044914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680146
  PAW double counting   =        26.93638913      -26.99595290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960708
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444137 eV

  energy without entropy =       -6.72444137  energy(sigma->0) =       -6.72444137


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3686     alpha+bet : -0.0552

 val. band max:      -10.5548035415   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1631494666   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3916540749
 Fermi energy:       -10.4752875862

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1631      0.00000
      3       0.5317      0.00000
      4       0.9759      0.00000
      5       0.9774      0.00000
      6       1.3492      0.00000
      7       1.3849      0.00000
      8       1.3926      0.00000
      9       1.9632      0.00000
     10       2.2922      0.00000
     11       2.3004      0.00000
     12       2.7311      0.00000
     13       2.7343      0.00000
     14       2.7579      0.00000
     15       2.8467      0.00000
     16       2.8845      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.002
 -4.041  -6.881   0.001   0.022  -0.005
  0.000   0.001  -0.336   0.001  -0.000
  0.011   0.022   0.001  -0.312  -0.005
 -0.002  -0.005  -0.000  -0.005  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.013  -0.421   0.090
 -0.392   0.052   0.002   0.056  -0.012
 -0.013   0.002   0.000   0.002  -0.000
 -0.421   0.056   0.002   0.060  -0.013
  0.090  -0.012  -0.000  -0.013   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1337: real time      0.1338
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0954: real time      0.0955
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.83103    -2.71160    16.95731    -0.13251     0.61968    -4.19325
  Hartree     8.84926     8.75913    10.77214    -0.01333     0.06234    -0.42188
  E(xc)      -6.11043    -6.11959    -5.91489    -0.00138     0.00648    -0.04382
  Local     -16.74660   -16.17611   -28.91799     0.08538    -0.39925     2.70169
  n-local    -5.72477    -5.67654    -6.75258     0.00727    -0.03404     0.23036
  augment     0.29720     0.30139     0.20800     0.00062    -0.00295     0.01997
  Kinetic    21.29016    21.58680    14.96140     0.04481    -0.20955     1.41803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03353    -0.02677     1.32313    -0.00915     0.04269    -0.28890
  in kB       0.05373    -0.04289     2.11990    -0.01466     0.06840    -0.46287
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     0.085      -0.042       2.121      -0.019       0.067      -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
 -----------------------------------------------------------------------------------------------
   0.449E+01 -.664E+00 -.210E+02   -.613E+01 0.906E+00 0.287E+02   0.121E+01 -.179E+00 -.567E+01   -.424E-05 0.521E-06 0.136E-04
   -.449E+01 0.664E+00 0.210E+02   0.613E+01 -.906E+00 -.287E+02   -.121E+01 0.179E+00 0.567E+01   0.424E-05 -.521E-06 -.136E-04
 -----------------------------------------------------------------------------------------------
   0.123E-09 -.168E-10 -.595E-09   0.000E+00 0.000E+00 0.000E+00   0.159E-10 0.173E-10 -.315E-10   -.122E-09 0.141E-10 0.438E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92685      5.01081      5.34210        -0.425088      0.062747      1.988170
      5.07315      4.98919      4.65790         0.425088     -0.062747     -1.988170
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444137 eV

  energy  without entropy=       -6.72444137  energy(sigma->0) =       -6.72444137
 d Force = 0.6017987E-06[ 0.146E-03,-0.145E-03]  d Energy = 0.9907620E-06-0.389E-06
 d Force =-0.2972393E-05[ 0.210E-02,-0.210E-02]  d Ewald  =-0.2972681E-05 0.289E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1354: real time      0.1354


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.009259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  107.44 K)
  nose potential ES     =        -0.051338
  nose kinetic   EPS    =         0.043401
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723119 eV

  maximum distance moved by ions :      0.44E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.677 BETA=-0.697
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1238: real time      1.1254


--------------------------------------- Ionic step      158  -------------------------------------------




--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1012: real time      0.1012
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3426: real time      0.3427

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1204862E-05  (-0.7006826E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.11483E-04    rms(broyden)= 0.11462E-04
  rms(prec ) = 0.14300E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469325
  -Hartree energ DENC   =       -28.38064357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682937
  PAW double counting   =        26.93467528      -26.99424137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944182
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444242 eV

  energy without entropy =       -6.72444242  energy(sigma->0) =       -6.72444242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1238: real time      0.1240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2671896E-07  (-0.8952483E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469325
  -Hartree energ DENC   =       -28.38057965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682011
  PAW double counting   =        26.93446333      -26.99402871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949721
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444244 eV

  energy without entropy =       -6.72444244  energy(sigma->0) =       -6.72444244


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3653     alpha+bet : -0.0552

 val. band max:      -10.5547486060   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1606633911   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3940852148
 Fermi energy:       -10.4752601057

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1607      0.00000
      3       0.5301      0.00000
      4       0.9771      0.00000
      5       0.9791      0.00000
      6       1.3675      0.00000
      7       1.3767      0.00000
      8       1.3922      0.00000
      9       1.9849      0.00000
     10       2.2844      0.00000
     11       2.2979      0.00000
     12       2.7324      0.00000
     13       2.7364      0.00000
     14       2.7577      0.00000
     15       2.8612      0.00000
     16       2.8799      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.002
 -4.041  -6.881   0.001   0.022  -0.004
  0.000   0.001  -0.336   0.001  -0.000
  0.011   0.022   0.001  -0.312  -0.005
 -0.002  -0.004  -0.000  -0.005  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.012  -0.422   0.085
 -0.392   0.052   0.002   0.056  -0.011
 -0.012   0.002   0.000   0.002  -0.000
 -0.422   0.056   0.002   0.060  -0.012
  0.085  -0.011  -0.000  -0.012   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1347
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0824: real time      0.0824
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0953: real time      0.0953
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.93382    -2.71393    17.06244    -0.11707     0.58326    -3.95711
  Hartree     8.83872     8.75888    10.78288    -0.01178     0.05868    -0.39812
  E(xc)      -6.11152    -6.11964    -5.91381    -0.00122     0.00609    -0.04135
  Local     -16.67999   -16.17459   -28.98606     0.07543    -0.37579     2.54954
  n-local    -5.71913    -5.67640    -6.75832     0.00643    -0.03204     0.21739
  augment     0.29770     0.30140     0.20751     0.00055    -0.00278     0.01885
  Kinetic    21.32473    21.58753    14.92593     0.03959    -0.19724     1.33817
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02643    -0.02702     1.33031    -0.00808     0.04018    -0.27264
  in kB       0.04234    -0.04329     2.13139    -0.01295     0.06438    -0.43681
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     0.067      -0.043       2.132      -0.017       0.064      -0.432

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.423E+01 -.624E+00 -.211E+02   -.577E+01 0.851E+00 0.288E+02   0.114E+01 -.168E+00 -.569E+01   0.502E-05 -.711E-06 -.216E-04
   -.423E+01 0.624E+00 0.211E+02   0.577E+01 -.851E+00 -.288E+02   -.114E+01 0.168E+00 0.569E+01   -.502E-05 0.711E-06 0.216E-04
 -----------------------------------------------------------------------------------------------
   -.146E-09 0.212E-10 0.864E-09   0.000E+00 0.000E+00 0.000E+00   -.860E-12 0.930E-11 0.108E-09   0.138E-09 -.106E-10 -.617E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93115      5.01015      5.34301        -0.400115      0.058919      1.993526
      5.06885      4.98985      4.65699         0.400115     -0.058919     -1.993526
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444244 eV

  energy  without entropy=       -6.72444244  energy(sigma->0) =       -6.72444244
 d Force = 0.3544878E-06[ 0.115E-03,-0.115E-03]  d Energy = 0.1077440E-05-0.723E-06
 d Force =-0.2520038E-05[ 0.166E-02,-0.166E-02]  d Ewald  =-0.2520232E-05 0.193E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.007357
  kin. lattice  EKIN_LAT=         0.000000  (temperature   85.37 K)
  nose potential ES     =        -0.045408
  nose kinetic   EPS    =         0.039353
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723141 eV

  maximum distance moved by ions :      0.40E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.691 BETA=-0.709
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1232: real time      1.1246


--------------------------------------- Ionic step      159  -------------------------------------------




--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1030
    MIXING:  cpu time      0.0961: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3449

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8181037E-06  (-0.5032507E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.10035E-04    rms(broyden)= 0.10024E-04
  rms(prec ) = 0.19263E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469540
  -Hartree energ DENC   =       -28.38039266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679415
  PAW double counting   =        26.93167479      -26.99123816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966154
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444160 eV

  energy without entropy =       -6.72444160  energy(sigma->0) =       -6.72444160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1504580E-06  (-0.3144613E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469540
  -Hartree energ DENC   =       -28.38044831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680207
  PAW double counting   =        26.93184943      -26.99141339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444175 eV

  energy without entropy =       -6.72444175  energy(sigma->0) =       -6.72444175


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3699     alpha+bet : -0.0552

 val. band max:      -10.5548066909   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1651138584   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3896928325
 Fermi energy:       -10.4753596460

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1651      0.00000
      3       0.5284      0.00000
      4       0.9762      0.00000
      5       0.9790      0.00000
      6       1.3606      0.00000
      7       1.3710      0.00000
      8       1.3896      0.00000
      9       1.9825      0.00000
     10       2.2738      0.00000
     11       2.2897      0.00000
     12       2.7308      0.00000
     13       2.7326      0.00000
     14       2.7575      0.00000
     15       2.8554      0.00000
     16       2.8729      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.002
 -4.041  -6.881   0.001   0.022  -0.004
  0.000   0.001  -0.336   0.001  -0.000
  0.011   0.022   0.001  -0.312  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.012  -0.423   0.080
 -0.392   0.052   0.002   0.056  -0.011
 -0.012   0.002   0.000   0.002  -0.000
 -0.423   0.056   0.002   0.060  -0.011
  0.080  -0.011  -0.000  -0.011   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1332: real time      0.1332
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0827: real time      0.0827
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.02066    -2.71590    17.15125    -0.10405     0.55037    -3.74382
  Hartree     8.82985     8.75869    10.79199    -0.01047     0.05537    -0.37666
  E(xc)      -6.11240    -6.11964    -5.91287    -0.00109     0.00575    -0.03912
  Local     -16.62375   -16.17333   -29.04364     0.06704    -0.35460     2.41213
  n-local    -5.71439    -5.67631    -6.76320     0.00571    -0.03024     0.20567
  augment     0.29812     0.30141     0.20709     0.00049    -0.00262     0.01783
  Kinetic    21.35405    21.58825    14.89605     0.03518    -0.18612     1.26605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02056    -0.02707     1.33643    -0.00718     0.03791    -0.25793
  in kB       0.03294    -0.04338     2.14119    -0.01151     0.06075    -0.41325
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     0.053      -0.043       2.142      -0.015       0.060      -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
 -----------------------------------------------------------------------------------------------
   0.399E+01 -.587E+00 -.211E+02   -.545E+01 0.801E+00 0.288E+02   0.108E+01 -.159E+00 -.570E+01   -.231E-05 0.450E-06 0.214E-04
   -.399E+01 0.587E+00 0.211E+02   0.545E+01 -.801E+00 -.288E+02   -.108E+01 0.159E+00 0.570E+01   0.231E-05 -.450E-06 -.214E-04
 -----------------------------------------------------------------------------------------------
   0.173E-09 -.109E-10 -.855E-09   0.000E+00 0.000E+00 0.000E+00   -.202E-11 0.344E-10 -.560E-11   -.125E-09 -.857E-11 0.655E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93501      5.00955      5.34378        -0.377718      0.055480      1.997946
      5.06499      4.99045      4.65622         0.377718     -0.055480     -1.997946
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444175 eV

  energy  without entropy=       -6.72444175  energy(sigma->0) =       -6.72444175
 d Force = 0.1086888E-06[ 0.919E-04,-0.917E-04]  d Energy =-0.6943648E-06 0.803E-06
 d Force =-0.2149901E-05[ 0.132E-02,-0.133E-02]  d Ewald  =-0.2150033E-05 0.132E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1355: real time      0.1356


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.005915
  kin. lattice  EKIN_LAT=         0.000000  (temperature   68.64 K)
  nose potential ES     =        -0.039781
  nose kinetic   EPS    =         0.035153
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723155 eV

  maximum distance moved by ions :      0.36E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1228: real time      1.1244


--------------------------------------- Ionic step      160  -------------------------------------------




--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1028
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3401: real time      0.3402

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6024129E-05  (-0.5226014E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.10450E-02    rms(broyden)= 0.10371E-02
  rms(prec ) = 0.11436E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469724
  -Hartree energ DENC   =       -28.38052494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681471
  PAW double counting   =        26.93207616      -26.99164095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954422
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443557 eV

  energy without entropy =       -6.72443557  energy(sigma->0) =       -6.72443557


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3218: real time      0.3219

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2186188E-05  (-0.1225891E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.67742E-03    rms(broyden)= 0.67663E-03
  rms(prec ) = 0.74999E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7602
  2.7602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469724
  -Hartree energ DENC   =       -28.38050029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681174
  PAW double counting   =        26.93095978      -26.99052444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956822
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443776 eV

  energy without entropy =       -6.72443776  energy(sigma->0) =       -6.72443776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1009: real time      0.1010
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3222: real time      0.3223

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2349821E-05  (-0.1123058E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.49456E-04    rms(broyden)= 0.48766E-04
  rms(prec ) = 0.76289E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8422
  1.0405  2.6440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469724
  -Hartree energ DENC   =       -28.38052748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681367
  PAW double counting   =        26.92987912      -26.98944383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954526
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444011 eV

  energy without entropy =       -6.72444011  energy(sigma->0) =       -6.72444011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1240: real time      0.1240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5175550E-06  (-0.8502568E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469724
  -Hartree energ DENC   =       -28.38052061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681238
  PAW double counting   =        26.92994245      -26.98950712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955140
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444063 eV

  energy without entropy =       -6.72444063  energy(sigma->0) =       -6.72444063


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3666     alpha+bet : -0.0552

 val. band max:      -10.5547757002   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1619912246   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3927844757
 Fermi energy:       -10.4753047156

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1620      0.00000
      3       0.5317      0.00000
      4       0.9764      0.00000
      5       0.9778      0.00000
      6       1.3612      0.00000
      7       1.3793      0.00000
      8       1.3913      0.00000
      9       1.9879      0.00000
     10       2.2788      0.00000
     11       2.2925      0.00000
     12       2.7272      0.00000
     13       2.7352      0.00000
     14       2.7660      0.00000
     15       2.8600      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
 -2.344  -4.041   0.000   0.011  -0.002
 -4.041  -6.881   0.001   0.022  -0.004
  0.000   0.001  -0.336   0.001  -0.000
  0.011   0.022   0.001  -0.312  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.011  -0.424   0.076
 -0.392   0.052   0.001   0.056  -0.010
 -0.011   0.001   0.000   0.002  -0.000
 -0.424   0.056   0.002   0.061  -0.011
  0.076  -0.010  -0.000  -0.011   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0986: real time      0.0986
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.09464    -2.71757    17.22691    -0.09297     0.52053    -3.55030
  Hartree     8.82226     8.75852    10.79974    -0.00935     0.05236    -0.35716
  E(xc)      -6.11319    -6.11967    -5.91209    -0.00097     0.00544    -0.03710
  Local     -16.57580   -16.17225   -29.09265     0.05990    -0.33537     2.28740
  n-local    -5.71034    -5.67621    -6.76733     0.00510    -0.02860     0.19504
  augment     0.29847     0.30142     0.20674     0.00044    -0.00248     0.01691
  Kinetic    21.37900    21.58879    14.87051     0.03143    -0.17601     1.20048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01550    -0.02723     1.34156    -0.00642     0.03588    -0.24473
  in kB       0.02483    -0.04362     2.14942    -0.01029     0.05749    -0.39211
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.     0.041      -0.043       2.150      -0.013       0.057      -0.389

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.378E+01 -.554E+00 -.212E+02   -.516E+01 0.756E+00 0.289E+02   0.102E+01 -.150E+00 -.571E+01   -.241E-04 0.380E-05 -.284E-05
   -.378E+01 0.554E+00 0.212E+02   0.516E+01 -.756E+00 -.289E+02   -.102E+01 0.150E+00 0.571E+01   0.241E-04 -.380E-05 0.284E-05
 -----------------------------------------------------------------------------------------------
   0.808E-11 0.334E-11 0.204E-10   0.000E+00 0.000E+00 0.000E+00   0.887E-11 0.926E-11 0.393E-11   -.112E-10 -.634E-11 -.211E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93848      5.00902      5.34443        -0.357562      0.052378      2.001760
      5.06152      4.99098      4.65557         0.357562     -0.052378     -2.001760
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444063 eV

  energy  without entropy=       -6.72444063  energy(sigma->0) =       -6.72444063
 d Force =-0.1529412E-06[ 0.741E-04,-0.744E-04]  d Energy =-0.1121022E-05 0.968E-06
 d Force =-0.1847062E-05[ 0.107E-02,-0.107E-02]  d Ewald  =-0.1837284E-05-0.978E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.004816
  kin. lattice  EKIN_LAT=         0.000000  (temperature   55.89 K)
  nose potential ES     =        -0.034482
  nose kinetic   EPS    =         0.030942
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723165 eV

  maximum distance moved by ions :      0.32E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0855: real time      0.0857
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7752: real time      1.7771


--------------------------------------- Ionic step      161  -------------------------------------------




--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4410917E-05  (-0.4285584E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.94091E-03    rms(broyden)= 0.93373E-03
  rms(prec ) = 0.10303E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469884
  -Hartree energ DENC   =       -28.38051416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681263
  PAW double counting   =        26.93001462      -26.98957925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443570 eV

  energy without entropy =       -6.72443570  energy(sigma->0) =       -6.72443570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1527133E-05  (-0.1038487E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.61182E-03    rms(broyden)= 0.61109E-03
  rms(prec ) = 0.67845E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7649
  2.7649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469884
  -Hartree energ DENC   =       -28.38044233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680252
  PAW double counting   =        26.92908490      -26.98864900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961858
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443723 eV

  energy without entropy =       -6.72443723  energy(sigma->0) =       -6.72443723


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3279: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2304978E-05  (-0.8751459E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.45864E-04    rms(broyden)= 0.45244E-04
  rms(prec ) = 0.72189E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8409
  1.0377  2.6440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469884
  -Hartree energ DENC   =       -28.38054767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681662
  PAW double counting   =        26.92816393      -26.98772884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952884
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443953 eV

  energy without entropy =       -6.72443953  energy(sigma->0) =       -6.72443953


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1263: real time      0.1264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5791157E-06  (-0.7036398E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469884
  -Hartree energ DENC   =       -28.38053213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681402
  PAW double counting   =        26.92818587      -26.98775065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954248
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444011 eV

  energy without entropy =       -6.72444011  energy(sigma->0) =       -6.72444011


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3668     alpha+bet : -0.0552

 val. band max:      -10.5547712397   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1621255669   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3926456727
 Fermi energy:       -10.4752950453

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1621      0.00000
      3       0.5321      0.00000
      4       0.9754      0.00000
      5       0.9777      0.00000
      6       1.3595      0.00000
      7       1.3813      0.00000
      8       1.3913      0.00000
      9       1.9864      0.00000
     10       2.2797      0.00000
     11       2.2917      0.00000
     12       2.7223      0.00000
     13       2.7344      0.00000
     14       2.7700      0.00000
     15       2.8604      0.00000
     16       2.8778      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.002
 -4.041  -6.881   0.001   0.022  -0.004
  0.000   0.001  -0.336   0.001  -0.000
  0.011   0.022   0.001  -0.312  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.011  -0.425   0.072
 -0.392   0.052   0.001   0.056  -0.009
 -0.011   0.001   0.000   0.002  -0.000
 -0.425   0.056   0.002   0.061  -0.010
  0.072  -0.009  -0.000  -0.010   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1343
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0990: real time      0.0990
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.15823    -2.71900    17.29193    -0.08346     0.49331    -3.37380
  Hartree     8.81575     8.75837    10.80639    -0.00839     0.04963    -0.33940
  E(xc)      -6.11385    -6.11969    -5.91142    -0.00087     0.00515    -0.03525
  Local     -16.53461   -16.17132   -29.13477     0.05377    -0.31783     2.17368
  n-local    -5.70685    -5.67613    -6.77089     0.00458    -0.02710     0.18534
  augment     0.29877     0.30142     0.20643     0.00040    -0.00235     0.01607
  Kinetic    21.40041    21.58927    14.84861     0.02821    -0.16680     1.14079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01113    -0.02733     1.34603    -0.00576     0.03400    -0.23257
  in kB       0.01784    -0.04379     2.15658    -0.00923     0.05448    -0.37262
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     0.031      -0.043       2.157      -0.011       0.054      -0.370

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.359E+01 -.524E+00 -.212E+02   -.489E+01 0.716E+00 0.289E+02   0.968E+00 -.142E+00 -.572E+01   -.197E-04 0.312E-05 -.478E-05
   -.359E+01 0.524E+00 0.212E+02   0.489E+01 -.716E+00 -.289E+02   -.968E+00 0.142E+00 0.572E+01   0.197E-04 -.312E-05 0.478E-05
 -----------------------------------------------------------------------------------------------
   -.529E-11 -.411E-11 0.154E-10   0.000E+00 0.000E+00 0.000E+00   -.577E-11 -.591E-11 0.127E-10   0.645E-11 0.343E-11 -.128E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94164      5.00853      5.34499        -0.339252      0.049552      2.005023
      5.05836      4.99147      4.65501         0.339252     -0.049552     -2.005023
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444011 eV

  energy  without entropy=       -6.72444011  energy(sigma->0) =       -6.72444011
 d Force =-0.3298752E-06[ 0.606E-04,-0.613E-04]  d Energy =-0.5172452E-06 0.187E-06
 d Force =-0.1598763E-05[ 0.878E-03,-0.881E-03]  d Ewald  =-0.1598829E-05 0.665E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1375


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.003974
  kin. lattice  EKIN_LAT=         0.000000  (temperature   46.12 K)
  nose potential ES     =        -0.029529
  nose kinetic   EPS    =         0.026822
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723173 eV

  maximum distance moved by ions :      0.30E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7879: real time      1.7895


--------------------------------------- Ionic step      162  -------------------------------------------




--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3450: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3205916E-05  (-0.3562128E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448709 magnetization 

 Broyden mixing:
  rms(total) = 0.85911E-03    rms(broyden)= 0.85254E-03
  rms(prec ) = 0.94093E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470023
  -Hartree energ DENC   =       -28.38051073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681169
  PAW double counting   =        26.92817999      -26.98774461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955933
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443633 eV

  energy without entropy =       -6.72443633  energy(sigma->0) =       -6.72443633


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0981: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3279: real time      0.3281

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1166813E-05  (-0.8484793E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.55726E-03    rms(broyden)= 0.55661E-03
  rms(prec ) = 0.61771E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7549
  2.7549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470023
  -Hartree energ DENC   =       -28.38044650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680209
  PAW double counting   =        26.92747267      -26.98703669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961573
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443749 eV

  energy without entropy =       -6.72443749  energy(sigma->0) =       -6.72443749


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0980: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3263: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2084912E-05  (-0.7235782E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.40276E-04    rms(broyden)= 0.39700E-04
  rms(prec ) = 0.65197E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8403
  1.0357  2.6449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470023
  -Hartree energ DENC   =       -28.38053221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681401
  PAW double counting   =        26.92656410      -26.98612896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954318
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443958 eV

  energy without entropy =       -6.72443958  energy(sigma->0) =       -6.72443958


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4884323E-06  (-0.5353016E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470023
  -Hartree energ DENC   =       -28.38052404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681256
  PAW double counting   =        26.92658509      -26.98614987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955047
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444007 eV

  energy without entropy =       -6.72444007  energy(sigma->0) =       -6.72444007


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3665     alpha+bet : -0.0552

 val. band max:      -10.5547752325   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1618123233   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3929629093
 Fermi energy:       -10.4752955349

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1618      0.00000
      3       0.5320      0.00000
      4       0.9755      0.00000
      5       0.9777      0.00000
      6       1.3597      0.00000
      7       1.3820      0.00000
      8       1.3916      0.00000
      9       1.9859      0.00000
     10       2.2808      0.00000
     11       2.2922      0.00000
     12       2.7226      0.00000
     13       2.7344      0.00000
     14       2.7699      0.00000
     15       2.8609      0.00000
     16       2.8784      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.002
 -4.041  -6.881   0.001   0.022  -0.004
  0.000   0.001  -0.336   0.001  -0.000
  0.011   0.022   0.001  -0.312  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.010  -0.425   0.068
 -0.392   0.052   0.001   0.056  -0.009
 -0.010   0.001   0.000   0.001  -0.000
 -0.425   0.056   0.001   0.061  -0.010
  0.068  -0.009  -0.000  -0.010   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0116: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0991: real time      0.0991
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.21337    -2.72024    17.34831    -0.07522     0.46834    -3.21189
  Hartree     8.81011     8.75824    10.81216    -0.00757     0.04711    -0.32311
  E(xc)      -6.11442    -6.11970    -5.91083    -0.00079     0.00489    -0.03356
  Local     -16.49889   -16.17052   -29.17130     0.04846    -0.30174     2.06936
  n-local    -5.70384    -5.67607    -6.77398     0.00413    -0.02573     0.17645
  augment     0.29903     0.30143     0.20617     0.00036    -0.00223     0.01529
  Kinetic    21.41898    21.58969    14.82963     0.02543    -0.15836     1.08605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00735    -0.02742     1.34991    -0.00519     0.03228    -0.22141
  in kB       0.01177    -0.04392     2.16280    -0.00832     0.05172    -0.35473
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     0.023      -0.044       2.163      -0.010       0.051      -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
 -----------------------------------------------------------------------------------------------
   0.341E+01 -.497E+00 -.212E+02   -.465E+01 0.678E+00 0.290E+02   0.920E+00 -.134E+00 -.573E+01   -.182E-04 0.284E-05 -.265E-05
   -.341E+01 0.497E+00 0.212E+02   0.465E+01 -.678E+00 -.290E+02   -.920E+00 0.134E+00 0.573E+01   0.182E-04 -.284E-05 0.265E-05
 -----------------------------------------------------------------------------------------------
   0.247E-11 -.241E-11 0.351E-10   0.000E+00 0.000E+00 0.000E+00   -.996E-12 0.783E-11 0.888E-11   -.482E-11 0.299E-11 -.288E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94452      5.00809      5.34548        -0.322534      0.046969      2.007841
      5.05548      4.99191      4.65452         0.322534     -0.046969     -2.007841
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444007 eV

  energy  without entropy=       -6.72444007  energy(sigma->0) =       -6.72444007
 d Force =-0.3809993E-06[ 0.503E-04,-0.510E-04]  d Energy =-0.4487504E-07-0.336E-06
 d Force =-0.1394607E-05[ 0.730E-03,-0.733E-03]  d Ewald  =-0.1394655E-05 0.476E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1386: real time      0.1393


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.003325
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.59 K)
  nose potential ES     =        -0.024936
  nose kinetic   EPS    =         0.022871
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723179 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.7917: real time      1.7942


--------------------------------------- Ionic step      163  -------------------------------------------




--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3444: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2713288E-05  (-0.3002826E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448709 magnetization 

 Broyden mixing:
  rms(total) = 0.78925E-03    rms(broyden)= 0.78322E-03
  rms(prec ) = 0.86428E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470146
  -Hartree energ DENC   =       -28.38051393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681182
  PAW double counting   =        26.92658129      -26.98614598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955795
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443686 eV

  energy without entropy =       -6.72443686  energy(sigma->0) =       -6.72443686


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9005720E-06  (-0.7077181E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448709 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470146
  -Hartree energ DENC   =       -28.38045368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680272
  PAW double counting   =        26.92595464      -26.98551876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961057
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443777 eV

  energy without entropy =       -6.72443777  energy(sigma->0) =       -6.72443777


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3661     alpha+bet : -0.0552

 val. band max:      -10.5548052857   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1614881518   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3933171339
 Fermi energy:       -10.4753296814

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1615      0.00000
      3       0.5318      0.00000
      4       0.9760      0.00000
      5       0.9780      0.00000
      6       1.3607      0.00000
      7       1.3821      0.00000
      8       1.3913      0.00000
      9       1.9858      0.00000
     10       2.2822      0.00000
     11       2.2932      0.00000
     12       2.7245      0.00000
     13       2.7345      0.00000
     14       2.7684      0.00000
     15       2.8614      0.00000
     16       2.8777      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.002
 -4.041  -6.881   0.000   0.022  -0.003
  0.000   0.000  -0.336   0.001  -0.000
  0.011   0.022   0.001  -0.312  -0.004
 -0.002  -0.003  -0.000  -0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.009  -0.426   0.065
 -0.392   0.052   0.001   0.056  -0.009
 -0.009   0.001   0.000   0.001  -0.000
 -0.426   0.056   0.001   0.061  -0.009
  0.065  -0.009  -0.000  -0.009   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1367: real time      0.1368
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0972: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.26160    -2.72132    17.39762    -0.06802     0.44528    -3.06242
  Hartree     8.80513     8.75814    10.81727    -0.00683     0.04477    -0.30793
  E(xc)      -6.11498    -6.11969    -5.91023    -0.00070     0.00462    -0.03177
  Local     -16.46757   -16.16982   -29.20334     0.04381    -0.28684     1.97282
  n-local    -5.70119    -5.67601    -6.77669     0.00373    -0.02446     0.16820
  augment     0.29925     0.30144     0.20594     0.00033    -0.00212     0.01458
  Kinetic    21.43543    21.59008    14.81284     0.02296    -0.15047     1.03494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00422    -0.02745     1.35315    -0.00472     0.03077    -0.21158
  in kB       0.00675    -0.04398     2.16798    -0.00756     0.04931    -0.33899
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     0.016      -0.044       2.168      -0.009       0.049      -0.337

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.325E+01 -.472E+00 -.213E+02   -.443E+01 0.644E+00 0.290E+02   0.876E+00 -.127E+00 -.574E+01   -.153E-03 0.227E-04 -.497E-05
   -.325E+01 0.472E+00 0.213E+02   0.443E+01 -.644E+00 -.290E+02   -.876E+00 0.127E+00 0.574E+01   0.153E-03 -.227E-04 0.497E-05
 -----------------------------------------------------------------------------------------------
   -.551E-10 0.368E-10 -.316E-09   0.000E+00 0.000E+00 0.000E+00   -.185E-11 0.155E-10 -.427E-10   0.636E-10 -.318E-10 0.275E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94716      5.00768      5.34590        -0.308191      0.044749      2.010134
      5.05284      4.99232      4.65410         0.308191     -0.044749     -2.010134
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443777 eV

  energy  without entropy=       -6.72443777  energy(sigma->0) =       -6.72443777
 d Force =-0.3268920E-05[ 0.366E-04,-0.431E-04]  d Energy =-0.2301149E-05-0.968E-06
 d Force =-0.1226199E-05[ 0.615E-03,-0.618E-03]  d Ewald  =-0.1226232E-05 0.330E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1374: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.002820
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.73 K)
  nose potential ES     =        -0.020713
  nose kinetic   EPS    =         0.019146
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723184 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0839: real time      0.0839
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1355: real time      1.1371


--------------------------------------- Ionic step      164  -------------------------------------------




--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0686
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1048
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3456: real time      0.3456

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1301823E-05  (-0.2581690E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.71509E-03    rms(broyden)= 0.70862E-03
  rms(prec ) = 0.79458E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470254
  -Hartree energ DENC   =       -28.38053160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681502
  PAW double counting   =        26.92515787      -26.98472274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954309
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443556 eV

  energy without entropy =       -6.72443556  energy(sigma->0) =       -6.72443556


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1057708E-05  (-0.6049420E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.46468E-03    rms(broyden)= 0.46407E-03
  rms(prec ) = 0.52517E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7688
  2.7688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470254
  -Hartree energ DENC   =       -28.38046466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680531
  PAW double counting   =        26.92451562      -26.98408004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960182
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443662 eV

  energy without entropy =       -6.72443662  energy(sigma->0) =       -6.72443662


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3302: real time      0.3304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1645413E-05  (-0.5769116E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.38439E-04    rms(broyden)= 0.37968E-04
  rms(prec ) = 0.65380E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8468
  1.0346  2.6590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470254
  -Hartree energ DENC   =       -28.38053264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681438
  PAW double counting   =        26.92391683      -26.98348170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954411
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443827 eV

  energy without entropy =       -6.72443827  energy(sigma->0) =       -6.72443827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6228944E-06  (-0.5478604E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470254
  -Hartree energ DENC   =       -28.38052640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681314
  PAW double counting   =        26.92393523      -26.98350005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954978
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443889 eV

  energy without entropy =       -6.72443889  energy(sigma->0) =       -6.72443889


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3670     alpha+bet : -0.0552

 val. band max:      -10.5547748886   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1622255853   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3925493034
 Fermi energy:       -10.4752955450

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1622      0.00000
      3       0.5321      0.00000
      4       0.9753      0.00000
      5       0.9776      0.00000
      6       1.3587      0.00000
      7       1.3822      0.00000
      8       1.3911      0.00000
      9       1.9841      0.00000
     10       2.2809      0.00000
     11       2.2913      0.00000
     12       2.7189      0.00000
     13       2.7341      0.00000
     14       2.7730      0.00000
     15       2.8603      0.00000
     16       2.8784      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.002
 -4.041  -6.881   0.000   0.022  -0.003
  0.000   0.000  -0.336   0.001  -0.000
  0.011   0.022   0.001  -0.312  -0.004
 -0.002  -0.003  -0.000  -0.004  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.009  -0.426   0.062
 -0.392   0.052   0.001   0.056  -0.008
 -0.009   0.001   0.000   0.001  -0.000
 -0.426   0.056   0.001   0.061  -0.009
  0.062  -0.008  -0.000  -0.009   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0986: real time      0.0986
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.30411    -2.72227    17.44109    -0.06168     0.42387    -2.92368
  Hartree     8.80082     8.75804    10.82166    -0.00620     0.04264    -0.29412
  E(xc)      -6.11537    -6.11972    -5.90986    -0.00064     0.00443    -0.03055
  Local     -16.44010   -16.16920   -29.23140     0.03974    -0.27309     1.88367
  n-local    -5.69887    -5.67596    -6.77906     0.00339    -0.02329     0.16062
  augment     0.29945     0.30145     0.20573     0.00030    -0.00202     0.01392
  Kinetic    21.44955    21.59037    14.79838     0.02085    -0.14332     0.98858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00112    -0.02755     1.35628    -0.00425     0.02922    -0.20155
  in kB       0.00179    -0.04415     2.17301    -0.00682     0.04681    -0.32293
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     0.010      -0.044       2.173      -0.008       0.047      -0.322

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.310E+01 -.449E+00 -.213E+02   -.422E+01 0.613E+00 0.290E+02   0.836E+00 -.121E+00 -.574E+01   -.147E-04 0.232E-05 -.180E-05
   -.310E+01 0.449E+00 0.213E+02   0.422E+01 -.613E+00 -.290E+02   -.836E+00 0.121E+00 0.574E+01   0.147E-04 -.232E-05 0.180E-05
 -----------------------------------------------------------------------------------------------
   -.264E-12 -.225E-11 0.136E-10   0.000E+00 0.000E+00 0.000E+00   -.527E-11 -.752E-11 0.307E-12   0.121E-13 0.246E-11 -.104E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94961      5.00731      5.34628        -0.292936      0.042394      2.012478
      5.05039      4.99269      4.65372         0.292936     -0.042394     -2.012478
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443889 eV

  energy  without entropy=       -6.72443889  energy(sigma->0) =       -6.72443889
 d Force =-0.3043281E-05[ 0.361E-04,-0.422E-04]  d Energy = 0.1123620E-05-0.417E-05
 d Force =-0.1085720E-05[ 0.525E-03,-0.527E-03]  d Ewald  =-0.1085749E-05 0.291E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.002427
  kin. lattice  EKIN_LAT=         0.000000  (temperature   28.16 K)
  nose potential ES     =        -0.016869
  nose kinetic   EPS    =         0.015689
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723192 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7932: real time      1.7949


--------------------------------------- Ionic step      165  -------------------------------------------




--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3452: real time      0.3453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1245144E-05  (-0.2224975E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.67794E-03    rms(broyden)= 0.67276E-03
  rms(prec ) = 0.74211E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470351
  -Hartree energ DENC   =       -28.38051507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681169
  PAW double counting   =        26.92393557      -26.98350032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955883
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443702 eV

  energy without entropy =       -6.72443702  energy(sigma->0) =       -6.72443702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1262: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6961998E-06  (-0.5467953E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470351
  -Hartree energ DENC   =       -28.38046626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680450
  PAW double counting   =        26.92341689      -26.98298124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960155
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443772 eV

  energy without entropy =       -6.72443772  energy(sigma->0) =       -6.72443772


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3665     alpha+bet : -0.0552

 val. band max:      -10.5548007742   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1617465322   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3930542420
 Fermi energy:       -10.4753254770

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1617      0.00000
      3       0.5317      0.00000
      4       0.9759      0.00000
      5       0.9778      0.00000
      6       1.3603      0.00000
      7       1.3821      0.00000
      8       1.3911      0.00000
      9       1.9846      0.00000
     10       2.2823      0.00000
     11       2.2928      0.00000
     12       2.7233      0.00000
     13       2.7341      0.00000
     14       2.7690      0.00000
     15       2.8613      0.00000
     16       2.8776      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.002
 -4.041  -6.881   0.000   0.022  -0.003
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.003
 -0.002  -0.003  -0.000  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.009  -0.427   0.059
 -0.392   0.052   0.001   0.056  -0.008
 -0.009   0.001   0.000   0.001  -0.000
 -0.427   0.056   0.001   0.061  -0.008
  0.059  -0.008  -0.000  -0.008   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.34195    -2.72312    17.47977    -0.05605     0.40383    -2.79388
  Hartree     8.79692     8.75796    10.82566    -0.00563     0.04060    -0.28093
  E(xc)      -6.11581    -6.11972    -5.90939    -0.00058     0.00419    -0.02899
  Local     -16.41554   -16.16866   -29.25653     0.03610    -0.26015     1.79983
  n-local    -5.69679    -5.67592    -6.78119     0.00308    -0.02218     0.15345
  augment     0.29962     0.30145     0.20555     0.00028    -0.00193     0.01330
  Kinetic    21.46244    21.59068    14.78523     0.01892    -0.13647     0.94421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00136    -0.02758     1.35884    -0.00388     0.02790    -0.19300
  in kB      -0.00218    -0.04419     2.17711    -0.00622     0.04470    -0.30922
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     0.005      -0.044       2.177      -0.007       0.045      -0.308

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.296E+01 -.427E+00 -.213E+02   -.403E+01 0.583E+00 0.291E+02   0.797E+00 -.115E+00 -.575E+01   -.130E-03 0.196E-04 -.263E-05
   -.296E+01 0.427E+00 0.213E+02   0.403E+01 -.583E+00 -.291E+02   -.797E+00 0.115E+00 0.575E+01   0.130E-03 -.196E-04 0.263E-05
 -----------------------------------------------------------------------------------------------
   -.441E-10 0.189E-10 -.114E-09   0.000E+00 0.000E+00 0.000E+00   -.771E-11 0.811E-11 -.251E-10   0.502E-10 -.243E-10 0.122E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95189      5.00695      5.34661        -0.280567      0.040481      2.014266
      5.04811      4.99305      4.65339         0.280567     -0.040481     -2.014266
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443772 eV

  energy  without entropy=       -6.72443772  energy(sigma->0) =       -6.72443772
 d Force =-0.2524443E-05[ 0.270E-04,-0.320E-04]  d Energy =-0.1171839E-05-0.135E-05
 d Force =-0.9699756E-06[ 0.456E-03,-0.458E-03]  d Ewald  =-0.9699942E-06 0.186E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1374: real time      0.1375


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.002120
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.60 K)
  nose potential ES     =        -0.013410
  nose kinetic   EPS    =         0.012532
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723196 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1341: real time      1.1356


--------------------------------------- Ionic step      166  -------------------------------------------




--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3447

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9439700E-06  (-0.1971155E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.62357E-03    rms(broyden)= 0.61789E-03
  rms(prec ) = 0.69262E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470439
  -Hartree energ DENC   =       -28.38053169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681461
  PAW double counting   =        26.92283322      -26.98239813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954490
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443608 eV

  energy without entropy =       -6.72443608  energy(sigma->0) =       -6.72443608


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7651916E-06  (-0.4512397E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470439
  -Hartree energ DENC   =       -28.38056563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681952
  PAW double counting   =        26.92247608      -26.98204114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951649
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443684 eV

  energy without entropy =       -6.72443684  energy(sigma->0) =       -6.72443684


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3662     alpha+bet : -0.0552

 val. band max:      -10.5547582450   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1615349782   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3932232668
 Fermi energy:       -10.4752803956

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1615      0.00000
      3       0.5320      0.00000
      4       0.9761      0.00000
      5       0.9781      0.00000
      6       1.3599      0.00000
      7       1.3828      0.00000
      8       1.3911      0.00000
      9       1.9842      0.00000
     10       2.2829      0.00000
     11       2.2926      0.00000
     12       2.7204      0.00000
     13       2.7349      0.00000
     14       2.7728      0.00000
     15       2.8611      0.00000
     16       2.8781      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.003
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.003
 -0.001  -0.003  -0.000  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.008  -0.427   0.056
 -0.392   0.052   0.001   0.056  -0.007
 -0.008   0.001   0.000   0.001  -0.000
 -0.427   0.056   0.001   0.061  -0.008
  0.056  -0.007  -0.000  -0.008   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1373: real time      0.1373
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0838
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.37586    -2.72387    17.51443    -0.05101     0.38496    -2.67170
  Hartree     8.79344     8.75787    10.82920    -0.00512     0.03870    -0.26863
  E(xc)      -6.11617    -6.11974    -5.90905    -0.00052     0.00399    -0.02773
  Local     -16.39356   -16.16817   -29.27898     0.03285    -0.24799     1.72110
  n-local    -5.69493    -5.67587    -6.78308     0.00280    -0.02114     0.14674
  augment     0.29977     0.30146     0.20539     0.00025    -0.00184     0.01272
  Kinetic    21.47386    21.59092    14.77353     0.01722    -0.13008     0.90285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00371    -0.02766     1.36119    -0.00353     0.02661    -0.18464
  in kB      -0.00594    -0.04432     2.18086    -0.00566     0.04263    -0.29582
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.     0.000      -0.044       2.181      -0.007       0.042      -0.295

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.407E+00 -.213E+02   -.385E+01 0.555E+00 0.291E+02   0.762E+00 -.110E+00 -.575E+01   -.139E-03 0.214E-04 -.254E-04
   -.282E+01 0.407E+00 0.213E+02   0.385E+01 -.555E+00 -.291E+02   -.762E+00 0.110E+00 0.575E+01   0.139E-03 -.214E-04 0.254E-04
 -----------------------------------------------------------------------------------------------
   0.176E-10 0.171E-10 -.912E-10   0.000E+00 0.000E+00 0.000E+00   -.582E-11 0.996E-11 -.134E-10   -.235E-10 -.794E-11 0.816E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95404      5.00662      5.34691        -0.268053      0.038545      2.016022
      5.04596      4.99338      4.65309         0.268053     -0.038545     -2.016022
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443684 eV

  energy  without entropy=       -6.72443684  energy(sigma->0) =       -6.72443684
 d Force =-0.4242820E-05[ 0.237E-04,-0.322E-04]  d Energy =-0.8749782E-06-0.337E-05
 d Force =-0.8725721E-06[ 0.401E-03,-0.403E-03]  d Ewald  =-0.8725886E-06 0.165E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1379: real time      0.1379


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.001878
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.79 K)
  nose potential ES     =        -0.010341
  nose kinetic   EPS    =         0.009699
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723201 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1354: real time      1.1370


--------------------------------------- Ionic step      167  -------------------------------------------




--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0695
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3462: real time      0.3464

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8107905E-06  (-0.1759714E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.58653E-03    rms(broyden)= 0.58117E-03
  rms(prec ) = 0.65327E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470518
  -Hartree energ DENC   =       -28.38052015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681300
  PAW double counting   =        26.92179446      -26.98135923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955495
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443527 eV

  energy without entropy =       -6.72443527  energy(sigma->0) =       -6.72443527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8280867E-06  (-0.4271342E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470518
  -Hartree energ DENC   =       -28.38046682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680534
  PAW double counting   =        26.92138070      -26.98094513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960179
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443609 eV

  energy without entropy =       -6.72443609  energy(sigma->0) =       -6.72443609


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3667     alpha+bet : -0.0552

 val. band max:      -10.5548008930   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1619269295   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3928739634
 Fermi energy:       -10.4753237854

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1619      0.00000
      3       0.5321      0.00000
      4       0.9760      0.00000
      5       0.9780      0.00000
      6       1.3591      0.00000
      7       1.3826      0.00000
      8       1.3906      0.00000
      9       1.9831      0.00000
     10       2.2824      0.00000
     11       2.2916      0.00000
     12       2.7172      0.00000
     13       2.7347      0.00000
     14       2.7756      0.00000
     15       2.8605      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
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.003
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.003
 -0.001  -0.003  -0.000  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.008  -0.427   0.054
 -0.392   0.052   0.001   0.057  -0.007
 -0.008   0.001   0.000   0.001  -0.000
 -0.427   0.057   0.001   0.062  -0.008
  0.054  -0.007  -0.000  -0.008   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0968: real time      0.0968
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.40651    -2.72455    17.54577    -0.04645     0.36706    -2.55587
  Hartree     8.79032     8.75781    10.83242    -0.00467     0.03690    -0.25698
  E(xc)      -6.11647    -6.11973    -5.90872    -0.00048     0.00381    -0.02653
  Local     -16.37372   -16.16774   -29.29929     0.02992    -0.23646     1.64648
  n-local    -5.69326    -5.67584    -6.78480     0.00255    -0.02016     0.14038
  augment     0.29990     0.30146     0.20524     0.00023    -0.00175     0.01217
  Kinetic    21.48419    21.59117    14.76302     0.01568    -0.12404     0.86370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00580    -0.02768     1.36338    -0.00321     0.02537    -0.17664
  in kB      -0.00930    -0.04435     2.18438    -0.00515     0.04064    -0.28300
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.004      -0.044       2.184      -0.006       0.041      -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
 -----------------------------------------------------------------------------------------------
   0.270E+01 -.388E+00 -.213E+02   -.368E+01 0.529E+00 0.291E+02   0.728E+00 -.105E+00 -.576E+01   -.133E-03 0.207E-04 -.552E-06
   -.270E+01 0.388E+00 0.213E+02   0.368E+01 -.529E+00 -.291E+02   -.728E+00 0.105E+00 0.576E+01   0.133E-03 -.207E-04 0.552E-06
 -----------------------------------------------------------------------------------------------
   -.117E-10 0.182E-10 -.134E-10   0.000E+00 0.000E+00 0.000E+00   0.359E-11 -.437E-11 -.541E-12   0.180E-10 -.128E-10 0.121E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95606      5.00631      5.34717        -0.256237      0.036720      2.017583
      5.04394      4.99369      4.65283         0.256237     -0.036720     -2.017583
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443609 eV

  energy  without entropy=       -6.72443609  energy(sigma->0) =       -6.72443609
 d Force =-0.3797620E-05[ 0.211E-04,-0.287E-04]  d Energy =-0.7478953E-06-0.305E-05
 d Force =-0.7910744E-06[ 0.358E-03,-0.359E-03]  d Ewald  =-0.7910871E-06 0.126E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1371: real time      0.1371


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001690
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.61 K)
  nose potential ES     =        -0.007667
  nose kinetic   EPS    =         0.007209
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723205 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1335: real time      1.1350


--------------------------------------- Ionic step      168  -------------------------------------------




--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3132730E-06  (-0.1595935E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.55749E-03    rms(broyden)= 0.55236E-03
  rms(prec ) = 0.62118E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470590
  -Hartree energ DENC   =       -28.38053860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681594
  PAW double counting   =        26.92104024      -26.98060522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953965
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443495 eV

  energy without entropy =       -6.72443495  energy(sigma->0) =       -6.72443495


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1261: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8227154E-06  (-0.3937770E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470590
  -Hartree energ DENC   =       -28.38048855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680867
  PAW double counting   =        26.92063669      -26.98020132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958360
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443578 eV

  energy without entropy =       -6.72443578  energy(sigma->0) =       -6.72443578


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3672     alpha+bet : -0.0552

 val. band max:      -10.5547917983   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1623602146   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3924315838
 Fermi energy:       -10.4753167214

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1624      0.00000
      3       0.5320      0.00000
      4       0.9758      0.00000
      5       0.9778      0.00000
      6       1.3585      0.00000
      7       1.3823      0.00000
      8       1.3902      0.00000
      9       1.9821      0.00000
     10       2.2819      0.00000
     11       2.2909      0.00000
     12       2.7157      0.00000
     13       2.7343      0.00000
     14       2.7763      0.00000
     15       2.8600      0.00000
     16       2.8776      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.003
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.003
 -0.001  -0.003  -0.000  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.007  -0.428   0.052
 -0.392   0.052   0.001   0.057  -0.007
 -0.007   0.001   0.000   0.001  -0.000
 -0.428   0.057   0.001   0.062  -0.007
  0.052  -0.007  -0.000  -0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1352: real time      0.1353
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0968: real time      0.0968
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.43443    -2.72517    17.57431    -0.04231     0.34996    -2.44524
  Hartree     8.78746     8.75774    10.83533    -0.00425     0.03518    -0.24586
  E(xc)      -6.11676    -6.11974    -5.90843    -0.00044     0.00363    -0.02538
  Local     -16.35563   -16.16733   -29.31776     0.02725    -0.22544     1.57522
  n-local    -5.69173    -5.67580    -6.78636     0.00232    -0.01922     0.13431
  augment     0.30003     0.30147     0.20511     0.00021    -0.00167     0.01164
  Kinetic    21.49357    21.59136    14.75340     0.01429    -0.11825     0.82632
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00775    -0.02773     1.36535    -0.00293     0.02418    -0.16899
  in kB      -0.01241    -0.04443     2.18753    -0.00469     0.03875    -0.27076
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.007      -0.044       2.188      -0.005       0.039      -0.270

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.258E+01 -.369E+00 -.213E+02   -.352E+01 0.504E+00 0.291E+02   0.696E+00 -.997E-01 -.576E+01   -.126E-03 0.194E-04 -.547E-05
   -.258E+01 0.369E+00 0.213E+02   0.352E+01 -.504E+00 -.291E+02   -.696E+00 0.997E-01 0.576E+01   0.126E-03 -.194E-04 0.547E-05
 -----------------------------------------------------------------------------------------------
   0.274E-11 0.155E-10 0.111E-10   0.000E+00 0.000E+00 0.000E+00   0.256E-11 0.893E-11 0.547E-11   -.282E-11 -.930E-11 -.987E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95800      5.00601      5.34742        -0.244973      0.034980      2.019027
      5.04200      4.99399      4.65258         0.244973     -0.034980     -2.019027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443578 eV

  energy  without entropy=       -6.72443578  energy(sigma->0) =       -6.72443578
 d Force =-0.3455801E-05[ 0.192E-04,-0.261E-04]  d Energy =-0.3186443E-06-0.314E-05
 d Force =-0.7226454E-06[ 0.324E-03,-0.326E-03]  d Ewald  =-0.7226572E-06 0.119E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001543
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.91 K)
  nose potential ES     =        -0.005391
  nose kinetic   EPS    =         0.005074
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723209 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1329: real time      1.1343


--------------------------------------- Ionic step      169  -------------------------------------------




--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3470: real time      0.3471

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3814462E-07  (-0.1469713E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.53482E-03    rms(broyden)= 0.52986E-03
  rms(prec ) = 0.59585E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470657
  -Hartree energ DENC   =       -28.38052718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681424
  PAW double counting   =        26.92025322      -26.97981813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955006
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443491 eV

  energy without entropy =       -6.72443491  energy(sigma->0) =       -6.72443491


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7449991E-06  (-0.3474438E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470657
  -Hartree energ DENC   =       -28.38047313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680641
  PAW double counting   =        26.91983699      -26.97940162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959731
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443566 eV

  energy without entropy =       -6.72443566  energy(sigma->0) =       -6.72443566


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3674     alpha+bet : -0.0552

 val. band max:      -10.5547986546   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1624807899   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3923178648
 Fermi energy:       -10.4753243642

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1625      0.00000
      3       0.5319      0.00000
      4       0.9758      0.00000
      5       0.9777      0.00000
      6       1.3584      0.00000
      7       1.3821      0.00000
      8       1.3901      0.00000
      9       1.9816      0.00000
     10       2.2819      0.00000
     11       2.2907      0.00000
     12       2.7153      0.00000
     13       2.7341      0.00000
     14       2.7764      0.00000
     15       2.8599      0.00000
     16       2.8775      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.003
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.003
 -0.001  -0.003  -0.000  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.007  -0.428   0.049
 -0.392   0.052   0.001   0.057  -0.007
 -0.007   0.001   0.000   0.001  -0.000
 -0.428   0.057   0.001   0.062  -0.007
  0.049  -0.007  -0.000  -0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0851: real time      0.0851
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.46006    -2.72574    17.60050    -0.03852     0.33349    -2.33879
  Hartree     8.78484     8.75768    10.83801    -0.00387     0.03353    -0.23515
  E(xc)      -6.11702    -6.11975    -5.90816    -0.00040     0.00346    -0.02428
  Local     -16.33903   -16.16697   -29.33473     0.02481    -0.21483     1.50664
  n-local    -5.69032    -5.67577    -6.78779     0.00211    -0.01832     0.12846
  augment     0.30015     0.30147     0.20499     0.00019    -0.00160     0.01114
  Kinetic    21.50218    21.59156    14.74459     0.01300    -0.11269     0.79034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00952    -0.02776     1.36716    -0.00267     0.02305    -0.16164
  in kB      -0.01526    -0.04448     2.19043    -0.00427     0.03693    -0.25898
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.011      -0.044       2.190      -0.005       0.037      -0.258

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.247E+01 -.352E+00 -.214E+02   -.337E+01 0.480E+00 0.291E+02   0.665E+00 -.950E-01 -.577E+01   -.120E-03 0.184E-04 -.185E-05
   -.247E+01 0.352E+00 0.214E+02   0.337E+01 -.480E+00 -.291E+02   -.665E+00 0.950E-01 0.577E+01   0.120E-03 -.184E-04 0.185E-05
 -----------------------------------------------------------------------------------------------
   0.741E-11 0.178E-10 0.406E-11   0.000E+00 0.000E+00 0.000E+00   0.310E-11 0.481E-11 0.653E-11   -.231E-11 -.148E-10 -.651E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95985      5.00572      5.34764        -0.234151      0.033308      2.020343
      5.04015      4.99428      4.65236         0.234151     -0.033308     -2.020343
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443566 eV

  energy  without entropy=       -6.72443566  energy(sigma->0) =       -6.72443566
 d Force =-0.3146360E-05[ 0.177E-04,-0.240E-04]  d Energy =-0.1158609E-06-0.303E-05
 d Force =-0.6650153E-06[ 0.299E-03,-0.300E-03]  d Ewald  =-0.6650256E-06 0.103E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1365: real time      0.1365


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001432
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.62 K)
  nose potential ES     =        -0.003514
  nose kinetic   EPS    =         0.003304
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723213 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0870: real time      0.0870
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1406: real time      1.1419


--------------------------------------- Ionic step      170  -------------------------------------------




--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1047
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3452: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7324437E-07  (-0.1374492E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.52075E-03    rms(broyden)= 0.51589E-03
  rms(prec ) = 0.57996E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470718
  -Hartree energ DENC   =       -28.38052480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681385
  PAW double counting   =        26.91958523      -26.97915015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955273
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443499 eV

  energy without entropy =       -6.72443499  energy(sigma->0) =       -6.72443499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6239487E-06  (-0.2934735E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470718
  -Hartree energ DENC   =       -28.38047531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680665
  PAW double counting   =        26.91916339      -26.97872814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959581
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443561 eV

  energy without entropy =       -6.72443561  energy(sigma->0) =       -6.72443561


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3673     alpha+bet : -0.0552

 val. band max:      -10.5547979059   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1624354985   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3923624074
 Fermi energy:       -10.4753237452

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1624      0.00000
      3       0.5318      0.00000
      4       0.9760      0.00000
      5       0.9778      0.00000
      6       1.3586      0.00000
      7       1.3821      0.00000
      8       1.3901      0.00000
      9       1.9813      0.00000
     10       2.2822      0.00000
     11       2.2908      0.00000
     12       2.7155      0.00000
     13       2.7341      0.00000
     14       2.7763      0.00000
     15       2.8600      0.00000
     16       2.8775      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.002
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.003
 -0.001  -0.002  -0.000  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.007  -0.428   0.047
 -0.392   0.052   0.001   0.057  -0.006
 -0.007   0.001   0.000   0.001  -0.000
 -0.428   0.057   0.001   0.062  -0.007
  0.047  -0.006  -0.000  -0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.48376    -2.72626    17.62472    -0.03501     0.31751    -2.23560
  Hartree     8.78242     8.75763    10.84049    -0.00352     0.03192    -0.22477
  E(xc)      -6.11727    -6.11975    -5.90791    -0.00036     0.00329    -0.02320
  Local     -16.32368   -16.16663   -29.35042     0.02255    -0.20453     1.44015
  n-local    -5.68903    -5.67575    -6.78912     0.00192    -0.01744     0.12279
  augment     0.30026     0.30148     0.20487     0.00018    -0.00152     0.01064
  Kinetic    21.51017    21.59174    14.73644     0.01182    -0.10728     0.75545
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01115    -0.02779     1.36883    -0.00243     0.02195    -0.15453
  in kB      -0.01786    -0.04453     2.19310    -0.00389     0.03517    -0.24758
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.014      -0.044       2.193      -0.005       0.035      -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
 -----------------------------------------------------------------------------------------------
   0.236E+01 -.335E+00 -.214E+02   -.322E+01 0.457E+00 0.292E+02   0.636E+00 -.904E-01 -.577E+01   -.116E-03 0.176E-04 -.677E-06
   -.236E+01 0.335E+00 0.214E+02   0.322E+01 -.457E+00 -.292E+02   -.636E+00 0.904E-01 0.577E+01   0.116E-03 -.176E-04 0.677E-06
 -----------------------------------------------------------------------------------------------
   0.219E-11 0.154E-10 0.183E-11   0.000E+00 0.000E+00 0.000E+00   0.256E-11 0.186E-11 -.521E-11   0.365E-11 -.209E-10 -.312E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96164      5.00545      5.34785        -0.223675      0.031690      2.021551
      5.03836      4.99455      4.65215         0.223675     -0.031690     -2.021551
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443561 eV

  energy  without entropy=       -6.72443561  energy(sigma->0) =       -6.72443561
 d Force =-0.2871394E-05[ 0.166E-04,-0.224E-04]  d Energy =-0.4780600E-07-0.282E-05
 d Force =-0.6163549E-06[ 0.279E-03,-0.281E-03]  d Ewald  =-0.6163619E-06 0.706E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1383: real time      0.1383


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001350
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.66 K)
  nose potential ES     =        -0.002039
  nose kinetic   EPS    =         0.001908
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723216 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0840: real time      0.0840
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1355: real time      1.1370


--------------------------------------- Ionic step      171  -------------------------------------------




--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5328427E-07  (-0.1305156E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.51009E-03    rms(broyden)= 0.50543E-03
  rms(prec ) = 0.56805E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470776
  -Hartree energ DENC   =       -28.38052912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681444
  PAW double counting   =        26.91898709      -26.97855206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954958
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443504 eV

  energy without entropy =       -6.72443504  energy(sigma->0) =       -6.72443504


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5672510E-06  (-0.2822288E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470776
  -Hartree energ DENC   =       -28.38053263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681483
  PAW double counting   =        26.91871491      -26.97827994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954696
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443561 eV

  energy without entropy =       -6.72443561  energy(sigma->0) =       -6.72443561


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3672     alpha+bet : -0.0552

 val. band max:      -10.5547734821   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1623517228   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3924217592
 Fermi energy:       -10.4752990436

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1624      0.00000
      3       0.5317      0.00000
      4       0.9761      0.00000
      5       0.9778      0.00000
      6       1.3587      0.00000
      7       1.3823      0.00000
      8       1.3901      0.00000
      9       1.9811      0.00000
     10       2.2826      0.00000
     11       2.2910      0.00000
     12       2.7157      0.00000
     13       2.7341      0.00000
     14       2.7761      0.00000
     15       2.8602      0.00000
     16       2.8775      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.002
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.003
 -0.001  -0.002  -0.000  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.006  -0.428   0.045
 -0.392   0.052   0.001   0.057  -0.006
 -0.006   0.001   0.000   0.001  -0.000
 -0.428   0.057   0.001   0.062  -0.006
  0.045  -0.006  -0.000  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.50583    -2.72674    17.64728    -0.03175     0.30189    -2.13478
  Hartree     8.78016     8.75758    10.84278    -0.00319     0.03035    -0.21463
  E(xc)      -6.11750    -6.11977    -5.90768    -0.00033     0.00313    -0.02215
  Local     -16.30938   -16.16631   -29.36502     0.02045    -0.19447     1.37520
  n-local    -5.68782    -5.67572    -6.79035     0.00174    -0.01658     0.11725
  augment     0.30036     0.30148     0.20477     0.00016    -0.00145     0.01017
  Kinetic    21.51758    21.59189    14.72884     0.01072    -0.10200     0.72137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01269    -0.02784     1.37037    -0.00220     0.02087    -0.14757
  in kB      -0.02033    -0.04461     2.19557    -0.00353     0.03344    -0.23643
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.016      -0.045       2.196      -0.004       0.033      -0.236

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.225E+01 -.318E+00 -.214E+02   -.307E+01 0.434E+00 0.292E+02   0.607E+00 -.859E-01 -.577E+01   -.113E-03 0.169E-04 -.124E-04
   -.225E+01 0.318E+00 0.214E+02   0.307E+01 -.434E+00 -.292E+02   -.607E+00 0.859E-01 0.577E+01   0.113E-03 -.169E-04 0.124E-04
 -----------------------------------------------------------------------------------------------
   0.184E-10 0.271E-10 -.786E-11   0.000E+00 0.000E+00 0.000E+00   0.222E-11 0.820E-11 -.468E-11   -.651E-11 -.362E-10 0.536E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96339      5.00518      5.34804        -0.213480      0.030116      2.022678
      5.03661      4.99482      4.65196         0.213480     -0.030116     -2.022678
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443561 eV

  energy  without entropy=       -6.72443561  energy(sigma->0) =       -6.72443561
 d Force =-0.2669522E-05[ 0.158E-04,-0.212E-04]  d Energy =-0.3413447E-08-0.267E-05
 d Force =-0.5751614E-06[ 0.265E-03,-0.267E-03]  d Ewald  =-0.5751658E-06 0.440E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1384: real time      0.1384


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001292
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.00 K)
  nose potential ES     =        -0.000966
  nose kinetic   EPS    =         0.000891
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723219 eV

  maximum distance moved by ions :      0.17E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1325: real time      1.1341


--------------------------------------- Ionic step      172  -------------------------------------------




--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3447

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5296239E-07  (-0.1259353E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.49995E-03    rms(broyden)= 0.49539E-03
  rms(prec ) = 0.55667E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470830
  -Hartree energ DENC   =       -28.38052072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681291
  PAW double counting   =        26.91839088      -26.97795577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955711
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443509 eV

  energy without entropy =       -6.72443509  energy(sigma->0) =       -6.72443509


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5848096E-06  (-0.2763260E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470830
  -Hartree energ DENC   =       -28.38054134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681587
  PAW double counting   =        26.91819455      -26.97775959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953989
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443568 eV

  energy without entropy =       -6.72443568  energy(sigma->0) =       -6.72443568


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3671     alpha+bet : -0.0552

 val. band max:      -10.5547699461   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1621860936   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3925838526
 Fermi energy:       -10.4752944664

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1622      0.00000
      3       0.5317      0.00000
      4       0.9763      0.00000
      5       0.9778      0.00000
      6       1.3590      0.00000
      7       1.3825      0.00000
      8       1.3902      0.00000
      9       1.9809      0.00000
     10       2.2832      0.00000
     11       2.2913      0.00000
     12       2.7160      0.00000
     13       2.7342      0.00000
     14       2.7760      0.00000
     15       2.8605      0.00000
     16       2.8777      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.002
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.002
 -0.001  -0.002  -0.000  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.006  -0.429   0.043
 -0.392   0.052   0.001   0.057  -0.006
 -0.006   0.001   0.000   0.001  -0.000
 -0.429   0.057   0.001   0.062  -0.006
  0.043  -0.006  -0.000  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.52651    -2.72719    17.66841    -0.02870     0.28650    -2.03553
  Hartree     8.77804     8.75753    10.84494    -0.00288     0.02880    -0.20465
  E(xc)      -6.11772    -6.11977    -5.90747    -0.00030     0.00297    -0.02112
  Local     -16.29598   -16.16602   -29.37870     0.01849    -0.18456     1.31126
  n-local    -5.68668    -5.67569    -6.79150     0.00157    -0.01574     0.11180
  augment     0.30046     0.30149     0.20467     0.00014    -0.00137     0.00969
  Kinetic    21.52454    21.59204    14.72173     0.00969    -0.09680     0.68782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01412    -0.02787     1.37182    -0.00199     0.01981    -0.14072
  in kB      -0.02262    -0.04466     2.19790    -0.00319     0.03174    -0.22546
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.019      -0.045       2.198      -0.004       0.032      -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
 -----------------------------------------------------------------------------------------------
   0.214E+01 -.302E+00 -.214E+02   -.292E+01 0.412E+00 0.292E+02   0.578E+00 -.814E-01 -.578E+01   -.111E-03 0.166E-04 -.134E-04
   -.214E+01 0.302E+00 0.214E+02   0.292E+01 -.412E+00 -.292E+02   -.578E+00 0.814E-01 0.578E+01   0.111E-03 -.166E-04 0.134E-04
 -----------------------------------------------------------------------------------------------
   0.208E-10 0.484E-10 -.123E-10   0.000E+00 0.000E+00 0.000E+00   0.104E-10 0.750E-11 -.110E-10   -.105E-10 -.560E-10 0.978E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96511      5.00491      5.34822        -0.203458      0.028569      2.023732
      5.03489      4.99509      4.65178         0.203458     -0.028569     -2.023732
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443568 eV

  energy  without entropy=       -6.72443568  energy(sigma->0) =       -6.72443568
 d Force =-0.2532451E-05[ 0.153E-04,-0.204E-04]  d Energy = 0.7052103E-07-0.260E-05
 d Force =-0.5401796E-06[ 0.256E-03,-0.257E-03]  d Ewald  =-0.5401887E-06 0.907E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001257
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.58 K)
  nose potential ES     =        -0.000298
  nose kinetic   EPS    =         0.000255
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723222 eV

  maximum distance moved by ions :      0.17E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1334: real time      1.1349


--------------------------------------- Ionic step      173  -------------------------------------------




--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3456: real time      0.3457

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5939179E-07  (-0.1234361E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.49459E-03    rms(broyden)= 0.49008E-03
  rms(prec ) = 0.55062E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470881
  -Hartree energ DENC   =       -28.38051930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681252
  PAW double counting   =        26.91788341      -26.97744831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955870
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443515 eV

  energy without entropy =       -6.72443515  energy(sigma->0) =       -6.72443515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1264: real time      0.1264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6313180E-06  (-0.2732999E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470881
  -Hartree energ DENC   =       -28.38054197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681583
  PAW double counting   =        26.91772066      -26.97728570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953983
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443578 eV

  energy without entropy =       -6.72443578  energy(sigma->0) =       -6.72443578


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3669     alpha+bet : -0.0552

 val. band max:      -10.5547699159   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1619965541   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3927733618
 Fermi energy:       -10.4752930375

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1620      0.00000
      3       0.5317      0.00000
      4       0.9765      0.00000
      5       0.9779      0.00000
      6       1.3592      0.00000
      7       1.3828      0.00000
      8       1.3903      0.00000
      9       1.9806      0.00000
     10       2.2838      0.00000
     11       2.2915      0.00000
     12       2.7161      0.00000
     13       2.7344      0.00000
     14       2.7761      0.00000
     15       2.8607      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
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.002
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.002
 -0.001  -0.002  -0.000  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.006  -0.429   0.041
 -0.392   0.052   0.001   0.057  -0.005
 -0.006   0.001   0.000   0.001  -0.000
 -0.429   0.057   0.001   0.062  -0.006
  0.041  -0.005  -0.000  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1406: real time      0.1406
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0973: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.54602    -2.72762    17.68835    -0.02583     0.27123    -1.93707
  Hartree     8.77604     8.75749    10.84698    -0.00259     0.02727    -0.19475
  E(xc)      -6.11792    -6.11978    -5.90726    -0.00027     0.00281    -0.02009
  Local     -16.28335   -16.16574   -29.39161     0.01664    -0.17472     1.24783
  n-local    -5.68561    -5.67567    -6.79259     0.00142    -0.01490     0.10639
  augment     0.30055     0.30149     0.20457     0.00013    -0.00130     0.00923
  Kinetic    21.53110    21.59218    14.71502     0.00872    -0.09164     0.65453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01546    -0.02790     1.37320    -0.00180     0.01876    -0.13393
  in kB      -0.02478    -0.04471     2.20011    -0.00288     0.03005    -0.21458
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.021      -0.045       2.200      -0.003       0.030      -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
 -----------------------------------------------------------------------------------------------
   0.204E+01 -.285E+00 -.214E+02   -.278E+01 0.390E+00 0.292E+02   0.550E+00 -.771E-01 -.578E+01   -.109E-03 0.165E-04 -.132E-04
   -.204E+01 0.285E+00 0.214E+02   0.278E+01 -.390E+00 -.292E+02   -.550E+00 0.771E-01 0.578E+01   0.109E-03 -.165E-04 0.132E-04
 -----------------------------------------------------------------------------------------------
   0.186E-10 0.703E-10 -.117E-10   0.000E+00 0.000E+00 0.000E+00   0.191E-12 0.207E-10 -.938E-11   -.119E-10 -.740E-10 0.947E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96682      5.00465      5.34839        -0.193535      0.027038      2.024726
      5.03318      4.99535      4.65161         0.193535     -0.027038     -2.024726
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443578 eV

  energy  without entropy=       -6.72443578  energy(sigma->0) =       -6.72443578
 d Force =-0.2424606E-05[ 0.151E-04,-0.199E-04]  d Energy = 0.1059002E-06-0.253E-05
 d Force =-0.5103760E-06[ 0.251E-03,-0.252E-03]  d Ewald  =-0.5103834E-06 0.736E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1379: real time      0.1379


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001241
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.41 K)
  nose potential ES     =        -0.000035
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723225 eV

  maximum distance moved by ions :      0.17E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0840: real time      0.0840
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1411: real time      1.1426


--------------------------------------- Ionic step      174  -------------------------------------------




--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6351486E-07  (-0.1229022E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.49340E-03    rms(broyden)= 0.48891E-03
  rms(prec ) = 0.54926E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470929
  -Hartree energ DENC   =       -28.38051783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681219
  PAW double counting   =        26.91742285      -26.97698776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956039
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443522 eV

  energy without entropy =       -6.72443522  energy(sigma->0) =       -6.72443522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6338734E-06  (-0.2740034E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470929
  -Hartree energ DENC   =       -28.38053922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681534
  PAW double counting   =        26.91728050      -26.97684554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954266
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443585 eV

  energy without entropy =       -6.72443585  energy(sigma->0) =       -6.72443585


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3667     alpha+bet : -0.0552

 val. band max:      -10.5547713324   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1618170492   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3929542832
 Fermi energy:       -10.4752929376

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1618      0.00000
      3       0.5317      0.00000
      4       0.9766      0.00000
      5       0.9780      0.00000
      6       1.3594      0.00000
      7       1.3831      0.00000
      8       1.3904      0.00000
      9       1.9804      0.00000
     10       2.2844      0.00000
     11       2.2917      0.00000
     12       2.7162      0.00000
     13       2.7345      0.00000
     14       2.7762      0.00000
     15       2.8610      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
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.002
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.002
 -0.001  -0.002  -0.000  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.005  -0.429   0.039
 -0.392   0.052   0.001   0.057  -0.005
 -0.005   0.001   0.000   0.001  -0.000
 -0.429   0.057   0.001   0.062  -0.006
  0.039  -0.005  -0.000  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1370: real time      0.1370
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.56452    -2.72802    17.70725    -0.02312     0.25595    -1.83864
  Hartree     8.77415     8.75745    10.84891    -0.00232     0.02573    -0.18484
  E(xc)      -6.11811    -6.11978    -5.90707    -0.00024     0.00265    -0.01906
  Local     -16.27136   -16.16548   -29.40386     0.01489    -0.16487     1.18441
  n-local    -5.68460    -5.67565    -6.79363     0.00127    -0.01406     0.10099
  augment     0.30064     0.30149     0.20449     0.00011    -0.00123     0.00876
  Kinetic    21.53732    21.59231    14.70866     0.00780    -0.08647     0.62124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01674    -0.02793     1.37450    -0.00161     0.01770    -0.12714
  in kB      -0.02682    -0.04475     2.20220    -0.00258     0.02836    -0.20371
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.023      -0.045       2.202      -0.003       0.028      -0.203

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+01 -.269E+00 -.214E+02   -.264E+01 0.367E+00 0.292E+02   0.522E+00 -.727E-01 -.578E+01   -.109E-03 0.165E-04 -.124E-04
   -.193E+01 0.269E+00 0.214E+02   0.264E+01 -.367E+00 -.292E+02   -.522E+00 0.727E-01 0.578E+01   0.109E-03 -.165E-04 0.124E-04
 -----------------------------------------------------------------------------------------------
   0.184E-10 0.900E-10 -.125E-10   0.000E+00 0.000E+00 0.000E+00   -.112E-12 0.221E-10 -.733E-11   -.143E-10 -.906E-10 0.989E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96852      5.00438      5.34855        -0.183634      0.025509      2.025666
      5.03148      4.99562      4.65145         0.183634     -0.025509     -2.025666
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443585 eV

  energy  without entropy=       -6.72443585  energy(sigma->0) =       -6.72443585
 d Force =-0.2354765E-05[ 0.150E-04,-0.197E-04]  d Energy = 0.6607028E-07-0.242E-05
 d Force =-0.4848602E-06[ 0.250E-03,-0.251E-03]  d Ewald  =-0.4848652E-06 0.501E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1370: real time      0.1370


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001246
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.46 K)
  nose potential ES     =        -0.000176
  nose kinetic   EPS    =         0.000139
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723227 eV

  maximum distance moved by ions :      0.17E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1358: real time      1.1374


--------------------------------------- Ionic step      175  -------------------------------------------




--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6423323E-07  (-0.1243087E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.49626E-03    rms(broyden)= 0.49176E-03
  rms(prec ) = 0.55239E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470976
  -Hartree energ DENC   =       -28.38051681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681199
  PAW double counting   =        26.91700364      -26.97656856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956173
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443528 eV

  energy without entropy =       -6.72443528  energy(sigma->0) =       -6.72443528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6322165E-06  (-0.2783749E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470976
  -Hartree energ DENC   =       -28.38053522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681472
  PAW double counting   =        26.91687375      -26.97643878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954657
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443591 eV

  energy without entropy =       -6.72443591  energy(sigma->0) =       -6.72443591


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3665     alpha+bet : -0.0552

 val. band max:      -10.5547732845   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1616644766   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3931088079
 Fermi energy:       -10.4752934427

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1617      0.00000
      3       0.5316      0.00000
      4       0.9768      0.00000
      5       0.9781      0.00000
      6       1.3595      0.00000
      7       1.3834      0.00000
      8       1.3905      0.00000
      9       1.9801      0.00000
     10       2.2849      0.00000
     11       2.2919      0.00000
     12       2.7161      0.00000
     13       2.7345      0.00000
     14       2.7765      0.00000
     15       2.8612      0.00000
     16       2.8784      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.002
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.002
 -0.001  -0.002  -0.000  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.005  -0.429   0.037
 -0.392   0.052   0.001   0.057  -0.005
 -0.005   0.001   0.000   0.001  -0.000
 -0.429   0.057   0.001   0.062  -0.005
  0.037  -0.005  -0.000  -0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1337: real time      0.1338
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.58216    -2.72840    17.72526    -0.02054     0.24055    -1.73946
  Hartree     8.77235     8.75741    10.85076    -0.00206     0.02418    -0.17486
  E(xc)      -6.11829    -6.11978    -5.90688    -0.00021     0.00249    -0.01802
  Local     -16.25994   -16.16524   -29.41552     0.01323    -0.15495     1.12051
  n-local    -5.68364    -5.67563    -6.79461     0.00113    -0.01321     0.09554
  augment     0.30072     0.30150     0.20440     0.00010    -0.00115     0.00829
  Kinetic    21.54326    21.59244    14.70260     0.00693    -0.08126     0.58770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01795    -0.02796     1.37574    -0.00143     0.01664    -0.12031
  in kB      -0.02876    -0.04480     2.20419    -0.00229     0.02666    -0.19276
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.025      -0.045       2.204      -0.003       0.027      -0.192

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+01 -.253E+00 -.214E+02   -.250E+01 0.345E+00 0.292E+02   0.493E+00 -.683E-01 -.578E+01   -.110E-03 0.167E-04 -.114E-04
   -.183E+01 0.253E+00 0.214E+02   0.250E+01 -.345E+00 -.292E+02   -.493E+00 0.683E-01 0.578E+01   0.110E-03 -.167E-04 0.114E-04
 -----------------------------------------------------------------------------------------------
   0.165E-10 0.120E-09 -.336E-11   0.000E+00 0.000E+00 0.000E+00   0.216E-11 0.308E-10 -.404E-11   -.164E-10 -.119E-09 0.346E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97023      5.00412      5.34871        -0.173678      0.023970      2.026562
      5.02977      4.99588      4.65129         0.173678     -0.023970     -2.026562
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443591 eV

  energy  without entropy=       -6.72443591  energy(sigma->0) =       -6.72443591
 d Force =-0.2323596E-05[ 0.153E-04,-0.199E-04]  d Energy = 0.6257629E-07-0.239E-05
 d Force =-0.4628463E-06[ 0.253E-03,-0.254E-03]  d Ewald  =-0.4628494E-06 0.310E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001270
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.74 K)
  nose potential ES     =        -0.000722
  nose kinetic   EPS    =         0.000658
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723229 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1306: real time      1.1324


--------------------------------------- Ionic step      176  -------------------------------------------




--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3455

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6568032E-07  (-0.1277198E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.50313E-03    rms(broyden)= 0.49857E-03
  rms(prec ) = 0.55997E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471020
  -Hartree energ DENC   =       -28.38051616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681187
  PAW double counting   =        26.91661871      -26.97618364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956276
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443535 eV

  energy without entropy =       -6.72443535  energy(sigma->0) =       -6.72443535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6379107E-06  (-0.2871486E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471020
  -Hartree energ DENC   =       -28.38052547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681327
  PAW double counting   =        26.91648514      -26.97605012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955544
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443598 eV

  energy without entropy =       -6.72443598  energy(sigma->0) =       -6.72443598


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3664     alpha+bet : -0.0552

 val. band max:      -10.5547777182   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1615414273   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3932362908
 Fermi energy:       -10.4752965904

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1615      0.00000
      3       0.5316      0.00000
      4       0.9770      0.00000
      5       0.9781      0.00000
      6       1.3597      0.00000
      7       1.3837      0.00000
      8       1.3906      0.00000
      9       1.9797      0.00000
     10       2.2855      0.00000
     11       2.2921      0.00000
     12       2.7159      0.00000
     13       2.7346      0.00000
     14       2.7768      0.00000
     15       2.8614      0.00000
     16       2.8787      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.002
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.002
 -0.001  -0.002  -0.000  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.005  -0.429   0.034
 -0.392   0.052   0.001   0.057  -0.005
 -0.005   0.001   0.000   0.001  -0.000
 -0.429   0.057   0.001   0.062  -0.005
  0.034  -0.005  -0.000  -0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.59903    -2.72876    17.74250    -0.01807     0.22490    -1.63875
  Hartree     8.77062     8.75737    10.85252    -0.00181     0.02260    -0.16473
  E(xc)      -6.11846    -6.11979    -5.90670    -0.00019     0.00233    -0.01697
  Local     -16.24901   -16.16501   -29.42669     0.01164    -0.14487     1.05562
  n-local    -5.68271    -5.67561    -6.79556     0.00099    -0.01235     0.09000
  augment     0.30080     0.30150     0.20432     0.00008    -0.00108     0.00781
  Kinetic    21.54894    21.59256    14.69680     0.00610    -0.07597     0.55364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01911    -0.02799     1.37693    -0.00126     0.01557    -0.11338
  in kB      -0.03062    -0.04484     2.20609    -0.00202     0.02494    -0.18165
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.027      -0.045       2.206      -0.003       0.025      -0.181

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.172E+01 -.236E+00 -.214E+02   -.235E+01 0.323E+00 0.292E+02   0.465E+00 -.638E-01 -.579E+01   -.111E-03 0.170E-04 -.913E-05
   -.172E+01 0.236E+00 0.214E+02   0.235E+01 -.323E+00 -.292E+02   -.465E+00 0.638E-01 0.579E+01   0.111E-03 -.170E-04 0.913E-05
 -----------------------------------------------------------------------------------------------
   0.167E-10 0.154E-09 0.274E-11   0.000E+00 0.000E+00 0.000E+00   0.157E-11 0.308E-10 -.448E-11   -.192E-10 -.147E-09 -.518E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97197      5.00385      5.34885        -0.163588      0.022411      2.027419
      5.02803      4.99615      4.65115         0.163588     -0.022411     -2.027419
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443598 eV

  energy  without entropy=       -6.72443598  energy(sigma->0) =       -6.72443598
 d Force =-0.2330455E-05[ 0.157E-04,-0.204E-04]  d Energy = 0.7137447E-07-0.240E-05
 d Force =-0.4436129E-06[ 0.260E-03,-0.261E-03]  d Ewald  =-0.4436203E-06 0.745E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1384: real time      0.1384


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001315
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.27 K)
  nose potential ES     =        -0.001673
  nose kinetic   EPS    =         0.001562
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723232 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1336: real time      1.1351


--------------------------------------- Ionic step      177  -------------------------------------------




--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0697
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1052
    MIXING:  cpu time      0.0984: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3524: real time      0.3526

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5865542E-07  (-0.1332966E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.51399E-03    rms(broyden)= 0.50934E-03
  rms(prec ) = 0.57197E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471063
  -Hartree energ DENC   =       -28.38051673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681199
  PAW double counting   =        26.91626888      -26.97583383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956277
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443541 eV

  energy without entropy =       -6.72443541  energy(sigma->0) =       -6.72443541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1261: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6700465E-06  (-0.3013530E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471063
  -Hartree energ DENC   =       -28.38051283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681144
  PAW double counting   =        26.91611995      -26.97568487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956682
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443608 eV

  energy without entropy =       -6.72443608  energy(sigma->0) =       -6.72443608


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3663     alpha+bet : -0.0552

 val. band max:      -10.5547834098   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1614527610   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3933306487
 Fermi energy:       -10.4753012080

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1615      0.00000
      3       0.5316      0.00000
      4       0.9771      0.00000
      5       0.9782      0.00000
      6       1.3597      0.00000
      7       1.3839      0.00000
      8       1.3906      0.00000
      9       1.9793      0.00000
     10       2.2859      0.00000
     11       2.2921      0.00000
     12       2.7156      0.00000
     13       2.7347      0.00000
     14       2.7773      0.00000
     15       2.8615      0.00000
     16       2.8788      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.002
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.002
 -0.001  -0.002  -0.000  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.004  -0.430   0.032
 -0.392   0.052   0.001   0.057  -0.004
 -0.004   0.001   0.000   0.001  -0.000
 -0.430   0.057   0.001   0.062  -0.005
  0.032  -0.004  -0.000  -0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0963: real time      0.0963
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.61523    -2.72910    17.75904    -0.01572     0.20889    -1.53569
  Hartree     8.76897     8.75734    10.85421    -0.00158     0.02099    -0.15436
  E(xc)      -6.11863    -6.11979    -5.90653    -0.00016     0.00216    -0.01589
  Local     -16.23852   -16.16479   -29.43741     0.01012    -0.13455     0.98922
  n-local    -5.68183    -5.67559    -6.79646     0.00086    -0.01147     0.08434
  augment     0.30088     0.30150     0.20424     0.00007    -0.00100     0.00732
  Kinetic    21.55440    21.59268    14.69123     0.00530    -0.07055     0.51878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02022    -0.02801     1.37808    -0.00110     0.01446    -0.10629
  in kB      -0.03240    -0.04488     2.20792    -0.00176     0.02317    -0.17029
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.028      -0.045       2.208      -0.002       0.023      -0.170

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.161E+01 -.219E+00 -.214E+02   -.220E+01 0.299E+00 0.293E+02   0.435E+00 -.592E-01 -.579E+01   -.114E-03 0.174E-04 -.614E-05
   -.161E+01 0.219E+00 0.214E+02   0.220E+01 -.299E+00 -.293E+02   -.435E+00 0.592E-01 0.579E+01   0.114E-03 -.174E-04 0.614E-05
 -----------------------------------------------------------------------------------------------
   0.150E-10 0.173E-09 0.970E-11   0.000E+00 0.000E+00 0.000E+00   0.443E-11 0.424E-10 -.696E-11   -.190E-10 -.156E-09 -.113E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97374      5.00357      5.34900        -0.153282      0.020817      2.028239
      5.02626      4.99643      4.65100         0.153282     -0.020817     -2.028239
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443608 eV

  energy  without entropy=       -6.72443608  energy(sigma->0) =       -6.72443608
 d Force =-0.2379680E-05[ 0.165E-04,-0.212E-04]  d Energy = 0.9079130E-07-0.247E-05
 d Force =-0.4264620E-06[ 0.271E-03,-0.272E-03]  d Ewald  =-0.4264642E-06 0.228E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1367: real time      0.1367


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001384
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.06 K)
  nose potential ES     =        -0.003027
  nose kinetic   EPS    =         0.002845
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723234 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0849: real time      0.0849
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1418: real time      1.1434


--------------------------------------- Ionic step      178  -------------------------------------------




--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3469: real time      0.3471

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4518073E-07  (-0.1413091E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.52914E-03    rms(broyden)= 0.52436E-03
  rms(prec ) = 0.58873E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471104
  -Hartree energ DENC   =       -28.38051813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681227
  PAW double counting   =        26.91594825      -26.97551323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956208
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443545 eV

  energy without entropy =       -6.72443545  energy(sigma->0) =       -6.72443545


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7070047E-06  (-0.3215289E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471104
  -Hartree energ DENC   =       -28.38050018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680964
  PAW double counting   =        26.91578137      -26.97534623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957822
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443616 eV

  energy without entropy =       -6.72443616  energy(sigma->0) =       -6.72443616


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3663     alpha+bet : -0.0552

 val. band max:      -10.5547891092   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1614044838   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3933846254
 Fermi energy:       -10.4753061431

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1614      0.00000
      3       0.5315      0.00000
      4       0.9773      0.00000
      5       0.9782      0.00000
      6       1.3597      0.00000
      7       1.3841      0.00000
      8       1.3906      0.00000
      9       1.9787      0.00000
     10       2.2863      0.00000
     11       2.2921      0.00000
     12       2.7150      0.00000
     13       2.7347      0.00000
     14       2.7778      0.00000
     15       2.8615      0.00000
     16       2.8790      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.002
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.312  -0.002
 -0.001  -0.002  -0.000  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.004  -0.430   0.030
 -0.392   0.052   0.001   0.057  -0.004
 -0.004   0.001   0.000   0.001  -0.000
 -0.430   0.057   0.001   0.062  -0.004
  0.030  -0.004  -0.000  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63081    -2.72943    17.77495    -0.01346     0.19236    -1.42942
  Hartree     8.76738     8.75730    10.85584    -0.00135     0.01933    -0.14366
  E(xc)      -6.11879    -6.11979    -5.90636    -0.00014     0.00198    -0.01477
  Local     -16.22843   -16.16458   -29.44771     0.00867    -0.12390     0.92074
  n-local    -5.68098    -5.67558    -6.79733     0.00074    -0.01056     0.07850
  augment     0.30095     0.30150     0.20417     0.00006    -0.00092     0.00681
  Kinetic    21.55964    21.59279    14.68588     0.00454    -0.06496     0.48282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02129    -0.02803     1.37918    -0.00095     0.01333    -0.09898
  in kB      -0.03411    -0.04491     2.20968    -0.00152     0.02135    -0.15858
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.030      -0.045       2.210      -0.002       0.021      -0.158

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.202E+00 -.215E+02   -.205E+01 0.276E+00 0.293E+02   0.405E+00 -.545E-01 -.579E+01   -.117E-03 0.180E-04 -.299E-05
   -.150E+01 0.202E+00 0.215E+02   0.205E+01 -.276E+00 -.293E+02   -.405E+00 0.545E-01 0.579E+01   0.117E-03 -.180E-04 0.299E-05
 -----------------------------------------------------------------------------------------------
   0.147E-10 0.200E-09 0.241E-10   0.000E+00 0.000E+00 0.000E+00   0.379E-11 0.426E-10 -.441E-11   -.199E-10 -.174E-09 -.248E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97557      5.00329      5.34913        -0.142676      0.019176      2.029026
      5.02443      4.99671      4.65087         0.142676     -0.019176     -2.029026
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443616 eV

  energy  without entropy=       -6.72443616  energy(sigma->0) =       -6.72443616
 d Force =-0.2478461E-05[ 0.175E-04,-0.224E-04]  d Energy = 0.8213893E-07-0.256E-05
 d Force =-0.4106773E-06[ 0.288E-03,-0.289E-03]  d Ewald  =-0.4106830E-06 0.568E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001479
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.16 K)
  nose potential ES     =        -0.004783
  nose kinetic   EPS    =         0.004505
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723236 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1375: real time      1.1390


--------------------------------------- Ionic step      179  -------------------------------------------




--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3498: real time      0.3499

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1108506E-07  (-0.1521538E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.54898E-03    rms(broyden)= 0.54403E-03
  rms(prec ) = 0.61070E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471143
  -Hartree energ DENC   =       -28.38052035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681270
  PAW double counting   =        26.91565226      -26.97521727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956067
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443546 eV

  energy without entropy =       -6.72443546  energy(sigma->0) =       -6.72443546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7240063E-06  (-0.3490548E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471143
  -Hartree energ DENC   =       -28.38048738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680785
  PAW double counting   =        26.91546566      -26.97503045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958972
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443619 eV

  energy without entropy =       -6.72443619  energy(sigma->0) =       -6.72443619


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3663     alpha+bet : -0.0552

 val. band max:      -10.5547948582   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1613945957   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3934002625
 Fermi energy:       -10.4753114395

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1614      0.00000
      3       0.5315      0.00000
      4       0.9774      0.00000
      5       0.9783      0.00000
      6       1.3597      0.00000
      7       1.3842      0.00000
      8       1.3905      0.00000
      9       1.9782      0.00000
     10       2.2867      0.00000
     11       2.2920      0.00000
     12       2.7144      0.00000
     13       2.7347      0.00000
     14       2.7785      0.00000
     15       2.8616      0.00000
     16       2.8790      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.001
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.311  -0.002
 -0.001  -0.001  -0.000  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.004  -0.430   0.028
 -0.392   0.052   0.000   0.057  -0.004
 -0.004   0.000   0.000   0.001  -0.000
 -0.430   0.057   0.001   0.062  -0.004
  0.028  -0.004  -0.000  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1355: real time      0.1355
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.64580    -2.72974    17.79025    -0.01131     0.17519    -1.31896
  Hartree     8.76584     8.75728    10.85741    -0.00113     0.01760    -0.13254
  E(xc)      -6.11894    -6.11979    -5.90620    -0.00011     0.00180    -0.01361
  Local     -16.21873   -16.16438   -29.45762     0.00728    -0.11283     0.84956
  n-local    -5.68016    -5.67556    -6.79817     0.00062    -0.00962     0.07243
  augment     0.30103     0.30150     0.20410     0.00005    -0.00084     0.00629
  Kinetic    21.56469    21.59290    14.68073     0.00381    -0.05915     0.44545
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02231    -0.02805     1.38023    -0.00080     0.01215    -0.09139
  in kB      -0.03575    -0.04494     2.21138    -0.00128     0.01946    -0.14642
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.031      -0.045       2.211      -0.002       0.019      -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
 -----------------------------------------------------------------------------------------------
   0.138E+01 -.184E+00 -.215E+02   -.189E+01 0.251E+00 0.293E+02   0.373E+00 -.496E-01 -.579E+01   -.122E-03 0.187E-04 0.432E-06
   -.138E+01 0.184E+00 0.215E+02   0.189E+01 -.251E+00 -.293E+02   -.373E+00 0.496E-01 0.579E+01   0.122E-03 -.187E-04 -.433E-06
 -----------------------------------------------------------------------------------------------
   0.114E-10 0.204E-09 0.569E-10   0.000E+00 0.000E+00 0.000E+00   -.215E-11 0.524E-10 -.512E-11   -.177E-10 -.172E-09 -.524E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97746      5.00299      5.34926        -0.131673      0.017473      2.029780
      5.02254      4.99701      4.65074         0.131673     -0.017473     -2.029780
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443619 eV

  energy  without entropy=       -6.72443619  energy(sigma->0) =       -6.72443619
 d Force =-0.2634889E-05[ 0.188E-04,-0.241E-04]  d Energy = 0.2808665E-07-0.266E-05
 d Force =-0.3954755E-06[ 0.310E-03,-0.311E-03]  d Ewald  =-0.3954821E-06 0.663E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1378: real time      0.1379


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001605
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.63 K)
  nose potential ES     =        -0.006940
  nose kinetic   EPS    =         0.006534
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723237 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0837: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1388: real time      1.1404


--------------------------------------- Ionic step      180  -------------------------------------------




--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3460: real time      0.3461

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4341382E-07  (-0.1663902E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.57407E-03    rms(broyden)= 0.56891E-03
  rms(prec ) = 0.63851E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471181
  -Hartree energ DENC   =       -28.38052379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681333
  PAW double counting   =        26.91538009      -26.97494513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955816
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443542 eV

  energy without entropy =       -6.72443542  energy(sigma->0) =       -6.72443542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7222897E-06  (-0.3848596E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471181
  -Hartree energ DENC   =       -28.38047350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680594
  PAW double counting   =        26.91516954      -26.97473426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960210
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443614 eV

  energy without entropy =       -6.72443614  energy(sigma->0) =       -6.72443614


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3664     alpha+bet : -0.0552

 val. band max:      -10.5548010498   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1614215267   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3933795232
 Fermi energy:       -10.4753174384

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1614      0.00000
      3       0.5314      0.00000
      4       0.9776      0.00000
      5       0.9783      0.00000
      6       1.3596      0.00000
      7       1.3843      0.00000
      8       1.3904      0.00000
      9       1.9775      0.00000
     10       2.2870      0.00000
     11       2.2919      0.00000
     12       2.7135      0.00000
     13       2.7347      0.00000
     14       2.7793      0.00000
     15       2.8615      0.00000
     16       2.8790      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.001
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.311  -0.001
 -0.001  -0.001  -0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.003  -0.430   0.025
 -0.392   0.052   0.000   0.057  -0.003
 -0.003   0.000   0.000   0.000  -0.000
 -0.430   0.057   0.000   0.062  -0.004
  0.025  -0.003  -0.000  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0979: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66018    -2.73004    17.80493    -0.00925     0.15720    -1.20329
  Hartree     8.76438     8.75725    10.85891    -0.00093     0.01579    -0.12090
  E(xc)      -6.11909    -6.11979    -5.90605    -0.00009     0.00162    -0.01240
  Local     -16.20941   -16.16419   -29.46713     0.00595    -0.10124     0.77502
  n-local    -5.67937    -5.67555    -6.79898     0.00051    -0.00863     0.06608
  augment     0.30110     0.30149     0.20403     0.00004    -0.00075     0.00574
  Kinetic    21.56954    21.59300    14.67580     0.00311    -0.05306     0.40631
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02329    -0.02807     1.38125    -0.00065     0.01091    -0.08344
  in kB      -0.03731    -0.04497     2.21300    -0.00105     0.01749    -0.13368
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.032      -0.045       2.213      -0.002       0.017      -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
 -----------------------------------------------------------------------------------------------
   0.126E+01 -.165E+00 -.215E+02   -.172E+01 0.225E+00 0.293E+02   0.340E+00 -.445E-01 -.580E+01   -.128E-03 0.196E-04 0.427E-05
   -.126E+01 0.165E+00 0.215E+02   0.172E+01 -.225E+00 -.293E+02   -.340E+00 0.445E-01 0.580E+01   0.128E-03 -.196E-04 -.427E-05
 -----------------------------------------------------------------------------------------------
   0.106E-10 0.191E-09 0.841E-10   0.000E+00 0.000E+00 0.000E+00   -.171E-11 0.435E-10 0.477E-11   -.156E-10 -.160E-09 -.756E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97945      5.00269      5.34939        -0.120173      0.015692      2.030501
      5.02055      4.99731      4.65061         0.120173     -0.015692     -2.030501
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443614 eV

  energy  without entropy=       -6.72443614  energy(sigma->0) =       -6.72443614
 d Force =-0.2860417E-05[ 0.206E-04,-0.263E-04]  d Energy =-0.4513042E-07-0.282E-05
 d Force =-0.3799491E-06[ 0.339E-03,-0.340E-03]  d Ewald  =-0.3799546E-06 0.549E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1398: real time      0.1398


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001769
  kin. lattice  EKIN_LAT=         0.000000  (temperature   20.53 K)
  nose potential ES     =        -0.009497
  nose kinetic   EPS    =         0.008925
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723239 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0843: real time      0.0843
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1407: real time      1.1422


--------------------------------------- Ionic step      181  -------------------------------------------




--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3496: real time      0.3497

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1127828E-06  (-0.1847831E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.60515E-03    rms(broyden)= 0.59973E-03
  rms(prec ) = 0.67296E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471218
  -Hartree energ DENC   =       -28.38052817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681416
  PAW double counting   =        26.91513076      -26.97469584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955482
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443531 eV

  energy without entropy =       -6.72443531  energy(sigma->0) =       -6.72443531


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7645485E-06  (-0.4303196E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471218
  -Hartree energ DENC   =       -28.38046121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680431
  PAW double counting   =        26.91489722      -26.97446187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961312
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443607 eV

  energy without entropy =       -6.72443607  energy(sigma->0) =       -6.72443607


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3665     alpha+bet : -0.0552

 val. band max:      -10.5548065608   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1614939456   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3933126152
 Fermi energy:       -10.4753231219

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1615      0.00000
      3       0.5314      0.00000
      4       0.9778      0.00000
      5       0.9783      0.00000
      6       1.3595      0.00000
      7       1.3843      0.00000
      8       1.3902      0.00000
      9       1.9767      0.00000
     10       2.2872      0.00000
     11       2.2917      0.00000
     12       2.7125      0.00000
     13       2.7347      0.00000
     14       2.7802      0.00000
     15       2.8614      0.00000
     16       2.8790      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.001
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.311  -0.001
 -0.001  -0.001  -0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.003  -0.430   0.023
 -0.392   0.052   0.000   0.057  -0.003
 -0.003   0.000   0.000   0.000  -0.000
 -0.430   0.057   0.000   0.062  -0.003
  0.023  -0.003  -0.000  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1379: real time      0.1379
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0843: real time      0.0844
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67391    -2.73031    17.81893    -0.00730     0.13821    -1.08121
  Hartree     8.76297     8.75722    10.86035    -0.00073     0.01388    -0.10861
  E(xc)      -6.11923    -6.11979    -5.90590    -0.00007     0.00142    -0.01111
  Local     -16.20052   -16.16401   -29.47621     0.00470    -0.08901     0.69636
  n-local    -5.67862    -5.67553    -6.79975     0.00040    -0.00759     0.05937
  augment     0.30117     0.30149     0.20396     0.00003    -0.00066     0.00515
  Kinetic    21.57417    21.59310    14.67109     0.00246    -0.04664     0.36499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02422    -0.02809     1.38221    -0.00052     0.00961    -0.07506
  in kB      -0.03881    -0.04500     2.21455    -0.00083     0.01540    -0.12025
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.033      -0.045       2.215      -0.002       0.015      -0.120

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.113E+01 -.145E+00 -.215E+02   -.155E+01 0.198E+00 0.293E+02   0.306E+00 -.391E-01 -.580E+01   -.135E-03 0.207E-04 0.784E-05
   -.113E+01 0.145E+00 0.215E+02   0.155E+01 -.198E+00 -.293E+02   -.306E+00 0.391E-01 0.580E+01   0.135E-03 -.207E-04 -.784E-05
 -----------------------------------------------------------------------------------------------
   0.750E-11 0.172E-09 0.128E-09   0.000E+00 0.000E+00 0.000E+00   -.396E-11 0.437E-10 0.215E-10   -.104E-10 -.141E-09 -.112E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98154      5.00236      5.34950        -0.108059      0.013815      2.031189
      5.01846      4.99764      4.65050         0.108059     -0.013815     -2.031189
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443607 eV

  energy  without entropy=       -6.72443607  energy(sigma->0) =       -6.72443607
 d Force =-0.3172307E-05[ 0.229E-04,-0.292E-04]  d Energy =-0.7052399E-07-0.310E-05
 d Force =-0.3629924E-06[ 0.376E-03,-0.377E-03]  d Ewald  =-0.3630015E-06 0.907E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1370: real time      0.1371


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.001980
  kin. lattice  EKIN_LAT=         0.000000  (temperature   22.98 K)
  nose potential ES     =        -0.012449
  nose kinetic   EPS    =         0.011664
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723241 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1413: real time      1.1427


--------------------------------------- Ionic step      182  -------------------------------------------




--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0685
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3488: real time      0.3488

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2181423E-06  (-0.2083681E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.64292E-03    rms(broyden)= 0.63718E-03
  rms(prec ) = 0.71484E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471252
  -Hartree energ DENC   =       -28.38053253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681503
  PAW double counting   =        26.91490057      -26.97446569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955142
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443509 eV

  energy without entropy =       -6.72443509  energy(sigma->0) =       -6.72443509


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8687313E-06  (-0.4876849E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471252
  -Hartree energ DENC   =       -28.38045085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680301
  PAW double counting   =        26.91465004      -26.97421462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10962247
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443596 eV

  energy without entropy =       -6.72443596  energy(sigma->0) =       -6.72443596


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3666     alpha+bet : -0.0552

 val. band max:      -10.5548112373   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1616098457   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3932013916
 Fermi energy:       -10.4753282906

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1616      0.00000
      3       0.5313      0.00000
      4       0.9779      0.00000
      5       0.9783      0.00000
      6       1.3594      0.00000
      7       1.3843      0.00000
      8       1.3899      0.00000
      9       1.9758      0.00000
     10       2.2874      0.00000
     11       2.2914      0.00000
     12       2.7113      0.00000
     13       2.7346      0.00000
     14       2.7812      0.00000
     15       2.8613      0.00000
     16       2.8789      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.001
 -4.041  -6.881   0.000   0.022  -0.001
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.311  -0.001
 -0.001  -0.001  -0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.002  -0.430   0.020
 -0.392   0.052   0.000   0.057  -0.003
 -0.002   0.000   0.000   0.000  -0.000
 -0.430   0.057   0.000   0.062  -0.003
  0.020  -0.003  -0.000  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1358: real time      0.1359
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68688    -2.73057    17.83215    -0.00548     0.11802    -0.95140
  Hartree     8.76165     8.75720    10.86170    -0.00055     0.01185    -0.09554
  E(xc)      -6.11936    -6.11979    -5.90576    -0.00005     0.00120    -0.00974
  Local     -16.19212   -16.16385   -29.48478     0.00353    -0.07600     0.61270
  n-local    -5.67791    -5.67552    -6.80047     0.00030    -0.00648     0.05224
  augment     0.30124     0.30149     0.20390     0.00002    -0.00056     0.00454
  Kinetic    21.57854    21.59319    14.66664     0.00184    -0.03980     0.32106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02510    -0.02811     1.38313    -0.00039     0.00823    -0.06615
  in kB      -0.04022    -0.04503     2.21601    -0.00063     0.01318    -0.10598
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.034      -0.045       2.216      -0.002       0.013      -0.106

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.998E+00 -.124E+00 -.215E+02   -.136E+01 0.169E+00 0.293E+02   0.269E+00 -.333E-01 -.580E+01   -.143E-03 0.221E-04 0.111E-04
   -.998E+00 0.124E+00 0.215E+02   0.136E+01 -.169E+00 -.293E+02   -.269E+00 0.333E-01 0.580E+01   0.143E-03 -.221E-04 -.111E-04
 -----------------------------------------------------------------------------------------------
   0.471E-11 0.141E-09 0.153E-09   0.000E+00 0.000E+00 0.000E+00   0.786E-11 0.367E-10 0.284E-10   -.579E-11 -.113E-09 -.133E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98376      5.00201      5.34962        -0.095201      0.011822      2.031839
      5.01624      4.99799      4.65038         0.095201     -0.011822     -2.031839
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443596 eV

  energy  without entropy=       -6.72443596  energy(sigma->0) =       -6.72443596
 d Force =-0.3592899E-05[ 0.257E-04,-0.329E-04]  d Energy =-0.1139595E-06-0.348E-05
 d Force =-0.3432052E-06[ 0.425E-03,-0.425E-03]  d Ewald  =-0.3432124E-06 0.718E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.002251
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.12 K)
  nose potential ES     =        -0.015794
  nose kinetic   EPS    =         0.014737
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723242 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1370: real time      1.1385


--------------------------------------- Ionic step      183  -------------------------------------------




--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3488: real time      0.3489

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3690129E-06  (-0.2385422E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.68826E-03    rms(broyden)= 0.68213E-03
  rms(prec ) = 0.76512E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471284
  -Hartree energ DENC   =       -28.38053671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681594
  PAW double counting   =        26.91469003      -26.97425518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954806
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443472 eV

  energy without entropy =       -6.72443472  energy(sigma->0) =       -6.72443472


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3267: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1070871E-05  (-0.5601076E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.44695E-03    rms(broyden)= 0.44638E-03
  rms(prec ) = 0.50546E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7609
  2.7609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471284
  -Hartree energ DENC   =       -28.38044137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680189
  PAW double counting   =        26.91442681      -26.97399132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443579 eV

  energy without entropy =       -6.72443579  energy(sigma->0) =       -6.72443579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3272: real time      0.3273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2083813E-05  (-0.5199899E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.36442E-04    rms(broyden)= 0.35999E-04
  rms(prec ) = 0.63513E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8457
  1.0324  2.6590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471284
  -Hartree energ DENC   =       -28.38053880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681514
  PAW double counting   =        26.91450179      -26.97406697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954829
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443787 eV

  energy without entropy =       -6.72443787  energy(sigma->0) =       -6.72443787


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6886577E-06  (-0.5118110E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471284
  -Hartree energ DENC   =       -28.38053031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681349
  PAW double counting   =        26.91446004      -26.97402516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955589
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443856 eV

  energy without entropy =       -6.72443856  energy(sigma->0) =       -6.72443856


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3668     alpha+bet : -0.0552

 val. band max:      -10.5547779428   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1617209801   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3930569627
 Fermi energy:       -10.4752903138

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1617      0.00000
      3       0.5311      0.00000
      4       0.9777      0.00000
      5       0.9780      0.00000
      6       1.3591      0.00000
      7       1.3844      0.00000
      8       1.3903      0.00000
      9       1.9748      0.00000
     10       2.2877      0.00000
     11       2.2913      0.00000
     12       2.7119      0.00000
     13       2.7340      0.00000
     14       2.7799      0.00000
     15       2.8613      0.00000
     16       2.8798      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.000
 -4.041  -6.881   0.000   0.022  -0.001
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.311  -0.001
 -0.000  -0.001  -0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.002  -0.430   0.017
 -0.392   0.052   0.000   0.057  -0.002
 -0.002   0.000   0.000   0.000  -0.000
 -0.430   0.057   0.000   0.062  -0.002
  0.017  -0.002  -0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0847: real time      0.0848
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0991: real time      0.0991
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69892    -2.73079    17.84442    -0.00382     0.09639    -0.81233
  Hartree     8.76042     8.75717    10.86293    -0.00038     0.00969    -0.08170
  E(xc)      -6.11948    -6.11981    -5.90567    -0.00004     0.00101    -0.00849
  Local     -16.18433   -16.16369   -29.49269     0.00246    -0.06210     0.52334
  n-local    -5.67725    -5.67550    -6.80113     0.00021    -0.00530     0.04463
  augment     0.30131     0.30149     0.20384     0.00002    -0.00046     0.00387
  Kinetic    21.58252    21.59324    14.66255     0.00129    -0.03258     0.27459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02599    -0.02816     1.38400    -0.00027     0.00666    -0.05609
  in kB      -0.04163    -0.04511     2.21741    -0.00043     0.01067    -0.08987
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.034      -0.045       2.217      -0.002       0.011      -0.090

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.852E+00 -.101E+00 -.215E+02   -.116E+01 0.138E+00 0.293E+02   0.230E+00 -.273E-01 -.580E+01   -.138E-04 0.216E-05 -.162E-05
   -.852E+00 0.101E+00 0.215E+02   0.116E+01 -.138E+00 -.293E+02   -.230E+00 0.273E-01 0.580E+01   0.138E-04 -.216E-05 0.162E-05
 -----------------------------------------------------------------------------------------------
   0.139E-11 -.876E-11 -.338E-10   0.000E+00 0.000E+00 0.000E+00   -.650E-11 -.328E-11 -.851E-11   -.106E-11 0.983E-11 0.260E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98614      5.00164      5.34972        -0.080516      0.009544      2.032489
      5.01386      4.99836      4.65028         0.080516     -0.009544     -2.032489
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443856 eV

  energy  without entropy=       -6.72443856  energy(sigma->0) =       -6.72443856
 d Force =-0.1870356E-05[ 0.340E-04,-0.377E-04]  d Energy = 0.2605597E-05-0.448E-05
 d Force =-0.3187635E-06[ 0.486E-03,-0.487E-03]  d Ewald  =-0.3187701E-06 0.659E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1389: real time      0.1390


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.002599
  kin. lattice  EKIN_LAT=         0.000000  (temperature   30.16 K)
  nose potential ES     =        -0.019527
  nose kinetic   EPS    =         0.018123
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723243 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0849: real time      0.0849
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.7982: real time      1.7999


--------------------------------------- Ionic step      184  -------------------------------------------




--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3445: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1025451E-05  (-0.2759163E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.75542E-03    rms(broyden)= 0.74968E-03
  rms(prec ) = 0.82657E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471312
  -Hartree energ DENC   =       -28.38051877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681210
  PAW double counting   =        26.91438636      -26.97395138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956471
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443685 eV

  energy without entropy =       -6.72443685  energy(sigma->0) =       -6.72443685


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9330136E-06  (-0.6768907E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471312
  -Hartree energ DENC   =       -28.38043583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680002
  PAW double counting   =        26.91416126      -26.97372573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963706
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443778 eV

  energy without entropy =       -6.72443778  energy(sigma->0) =       -6.72443778


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3657     alpha+bet : -0.0552

 val. band max:      -10.5548185288   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1607899496   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3940285791
 Fermi energy:       -10.4753299370

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1608      0.00000
      3       0.5310      0.00000
      4       0.9782      0.00000
      5       0.9785      0.00000
      6       1.3603      0.00000
      7       1.3854      0.00000
      8       1.3908      0.00000
      9       1.9765      0.00000
     10       2.2900      0.00000
     11       2.2936      0.00000
     12       2.7177      0.00000
     13       2.7345      0.00000
     14       2.7755      0.00000
     15       2.8622      0.00000
     16       2.8799      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.000
 -4.041  -6.881   0.000   0.022  -0.001
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.311  -0.001
 -0.000  -0.001  -0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.001  -0.431   0.014
 -0.392   0.052   0.000   0.057  -0.002
 -0.001   0.000   0.000   0.000  -0.000
 -0.431   0.057   0.000   0.062  -0.002
  0.014  -0.002  -0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1401: real time      0.1401
    FORLOC:  cpu time      0.0116: real time      0.0117
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70978    -2.73099    17.85548    -0.00236     0.07303    -0.66211
  Hartree     8.75931     8.75716    10.86408    -0.00023     0.00732    -0.06644
  E(xc)      -6.11959    -6.11979    -5.90552    -0.00002     0.00073    -0.00668
  Local     -16.17730   -16.16358   -29.49988     0.00151    -0.04701     0.42631
  n-local    -5.67666    -5.67550    -6.80175     0.00013    -0.00401     0.03634
  augment     0.30137     0.30149     0.20378     0.00001    -0.00035     0.00316
  Kinetic    21.58624    21.59334    14.65881     0.00079    -0.02459     0.22323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02667    -0.02813     1.38475    -0.00017     0.00513    -0.04620
  in kB      -0.04272    -0.04507     2.21862    -0.00028     0.00821    -0.07402
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.034      -0.045       2.219      -0.002       0.008      -0.074

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.694E+00 -.765E-01 -.215E+02   -.947E+00 0.104E+00 0.293E+02   0.187E+00 -.206E-01 -.580E+01   -.147E-03 0.222E-04 0.175E-04
   -.694E+00 0.765E-01 0.215E+02   0.947E+00 -.104E+00 -.293E+02   -.187E+00 0.206E-01 0.580E+01   0.147E-03 -.222E-04 -.175E-04
 -----------------------------------------------------------------------------------------------
   -.216E-10 0.763E-11 -.300E-11   0.000E+00 0.000E+00 0.000E+00   -.746E-13 -.139E-11 -.144E-11   0.242E-10 -.170E-10 0.181E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98870      5.00125      5.34982        -0.066619      0.007388      2.032979
      5.01130      4.99875      4.65018         0.066619     -0.007388     -2.032979
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443778 eV

  energy  without entropy=       -6.72443778  energy(sigma->0) =       -6.72443778
 d Force =-0.2428154E-05[ 0.341E-04,-0.390E-04]  d Energy =-0.7810951E-06-0.165E-05
 d Force =-0.2874813E-06[ 0.566E-03,-0.567E-03]  d Ewald  =-0.2874895E-06 0.818E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1375


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.003046
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.35 K)
  nose potential ES     =        -0.023643
  nose kinetic   EPS    =         0.021793
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723241 eV

  maximum distance moved by ions :      0.28E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1387: real time      1.1402


--------------------------------------- Ionic step      185  -------------------------------------------




--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3457: real time      0.3458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1691861E-05  (-0.3274061E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.80582E-03    rms(broyden)= 0.79868E-03
  rms(prec ) = 0.89270E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471337
  -Hartree energ DENC   =       -28.38054321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681680
  PAW double counting   =        26.91433763      -26.97390287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954330
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443516 eV

  energy without entropy =       -6.72443516  energy(sigma->0) =       -6.72443516


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1036
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1376122E-05  (-0.7724922E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.52416E-03    rms(broyden)= 0.52349E-03
  rms(prec ) = 0.59029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7747
  2.7747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471337
  -Hartree energ DENC   =       -28.38060416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682584
  PAW double counting   =        26.91441454      -26.97397989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949266
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443653 eV

  energy without entropy =       -6.72443653  energy(sigma->0) =       -6.72443653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3311: real time      0.3312

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1869036E-05  (-0.7166563E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.43401E-04    rms(broyden)= 0.42887E-04
  rms(prec ) = 0.70593E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8472
  1.0393  2.6550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471337
  -Hartree energ DENC   =       -28.38052818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681301
  PAW double counting   =        26.91404293      -26.97360797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955798
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443840 eV

  energy without entropy =       -6.72443840  energy(sigma->0) =       -6.72443840


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7353414E-06  (-0.5968879E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471337
  -Hartree energ DENC   =       -28.38053178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681328
  PAW double counting   =        26.91407245      -26.97363752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955535
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443914 eV

  energy without entropy =       -6.72443914  energy(sigma->0) =       -6.72443914


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3659     alpha+bet : -0.0552

 val. band max:      -10.5547776770   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1609324572   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3938452198
 Fermi energy:       -10.4752837320

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1609      0.00000
      3       0.5311      0.00000
      4       0.9784      0.00000
      5       0.9786      0.00000
      6       1.3599      0.00000
      7       1.3856      0.00000
      8       1.3908      0.00000
      9       1.9743      0.00000
     10       2.2901      0.00000
     11       2.2923      0.00000
     12       2.7124      0.00000
     13       2.7348      0.00000
     14       2.7806      0.00000
     15       2.8620      0.00000
     16       2.8808      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.000
 -4.041  -6.881   0.000   0.022  -0.001
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.311  -0.001
 -0.000  -0.001  -0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.001  -0.431   0.010
 -0.392   0.052   0.000   0.057  -0.001
 -0.001   0.000   0.000   0.000  -0.000
 -0.431   0.057   0.000   0.062  -0.002
  0.010  -0.001  -0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0985: real time      0.0985
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71907    -2.73114    17.86492    -0.00116     0.04764    -0.49881
  Hartree     8.75836     8.75713    10.86503    -0.00012     0.00479    -0.05015
  E(xc)      -6.11968    -6.11981    -5.90545    -0.00001     0.00050    -0.00522
  Local     -16.17128   -16.16347   -29.50597     0.00075    -0.03068     0.32134
  n-local    -5.67615    -5.67549    -6.80226     0.00006    -0.00262     0.02740
  augment     0.30142     0.30149     0.20374     0.00001    -0.00023     0.00237
  Kinetic    21.58931    21.59336    14.65565     0.00039    -0.01609     0.16855
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02735    -0.02818     1.38540    -0.00008     0.00330    -0.03451
  in kB      -0.04382    -0.04515     2.21966    -0.00013     0.00529    -0.05529
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.033      -0.045       2.220      -0.002       0.005      -0.055

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.523E+00 -.499E-01 -.215E+02   -.713E+00 0.681E-01 0.293E+02   0.141E+00 -.135E-01 -.580E+01   -.177E-04 0.277E-05 -.833E-06
   -.523E+00 0.499E-01 0.215E+02   0.713E+00 -.681E-01 -.293E+02   -.141E+00 0.135E-01 0.580E+01   0.177E-04 -.277E-05 0.833E-06
 -----------------------------------------------------------------------------------------------
   -.724E-13 0.905E-12 0.496E-11   0.000E+00 0.000E+00 0.000E+00   -.223E-11 -.309E-11 -.946E-11   0.794E-13 -.106E-11 -.395E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99149      5.00081      5.34990        -0.049420      0.004718      2.033493
      5.00851      4.99919      4.65010         0.049420     -0.004718     -2.033493
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443914 eV

  energy  without entropy=       -6.72443914  energy(sigma->0) =       -6.72443914
 d Force =-0.2704115E-05[ 0.464E-04,-0.518E-04]  d Energy = 0.1355625E-05-0.406E-05
 d Force =-0.2455282E-06[ 0.668E-03,-0.668E-03]  d Ewald  =-0.2455332E-06 0.507E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1369: real time      0.1370


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.003623
  kin. lattice  EKIN_LAT=         0.000000  (temperature   42.04 K)
  nose potential ES     =        -0.028134
  nose kinetic   EPS    =         0.025710
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723240 eV

  maximum distance moved by ions :      0.31E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.7956: real time      1.7973


--------------------------------------- Ionic step      186  -------------------------------------------




--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2663604E-05  (-0.3899161E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448709 magnetization 

 Broyden mixing:
  rms(total) = 0.89803E-03    rms(broyden)= 0.89120E-03
  rms(prec ) = 0.98296E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471356
  -Hartree energ DENC   =       -28.38052435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681335
  PAW double counting   =        26.91408303      -26.97364811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955964
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443574 eV

  energy without entropy =       -6.72443574  energy(sigma->0) =       -6.72443574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1026
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3257: real time      0.3258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1476870E-05  (-0.9576919E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.58395E-03    rms(broyden)= 0.58328E-03
  rms(prec ) = 0.64709E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7581
  2.7581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471356
  -Hartree energ DENC   =       -28.38039836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679505
  PAW double counting   =        26.91380302      -26.97336725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966965
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443721 eV

  energy without entropy =       -6.72443721  energy(sigma->0) =       -6.72443721


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0499
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1052: real time      0.1052
    MIXING:  cpu time      0.0989: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2102408E-05  (-0.7854923E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.42090E-04    rms(broyden)= 0.41488E-04
  rms(prec ) = 0.66845E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8401
  1.0346  2.6456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471356
  -Hartree energ DENC   =       -28.38054904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681626
  PAW double counting   =        26.91412608      -26.97369139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954120
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443932 eV

  energy without entropy =       -6.72443932  energy(sigma->0) =       -6.72443932


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0518
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0280: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1285: real time      0.1286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5851444E-06  (-0.5554703E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471356
  -Hartree energ DENC   =       -28.38053422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681372
  PAW double counting   =        26.91404963      -26.97361482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955420
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443990 eV

  energy without entropy =       -6.72443990  energy(sigma->0) =       -6.72443990


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3652     alpha+bet : -0.0552

 val. band max:      -10.5547771017   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1602945717   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3944825300
 Fermi energy:       -10.4752773269

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1603      0.00000
      3       0.5310      0.00000
      4       0.9786      0.00000
      5       0.9789      0.00000
      6       1.3605      0.00000
      7       1.3866      0.00000
      8       1.3914      0.00000
      9       1.9747      0.00000
     10       2.2918      0.00000
     11       2.2937      0.00000
     12       2.7151      0.00000
     13       2.7351      0.00000
     14       2.7787      0.00000
     15       2.8627      0.00000
     16       2.8818      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011  -0.000
 -4.041  -6.881   0.000   0.022  -0.000
  0.000   0.000  -0.336   0.000  -0.000
  0.011   0.022   0.000  -0.311  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.000  -0.431   0.007
 -0.392   0.052   0.000   0.057  -0.001
 -0.000   0.000   0.000   0.000  -0.000
 -0.431   0.057   0.000   0.063  -0.001
  0.007  -0.001  -0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1343
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0148: real time      0.0148
    STRESS:  cpu time      0.0894: real time      0.0894
    FORHAR:  cpu time      0.0128: real time      0.0128
    MIXING:  cpu time      0.0986: real time      0.0986
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72624    -2.73123    17.87218    -0.00031     0.01982    -0.31990
  Hartree     8.75763     8.75712    10.86577    -0.00003     0.00199    -0.03215
  E(xc)      -6.11976    -6.11981    -5.90538    -0.00000     0.00021    -0.00334
  Local     -16.16664   -16.16341   -29.51066     0.00020    -0.01276     0.20607
  n-local    -5.67575    -5.67548    -6.80265     0.00002    -0.00109     0.01757
  augment     0.30146     0.30148     0.20370     0.00000    -0.00009     0.00152
  Kinetic    21.59171    21.59339    14.65320     0.00010    -0.00668     0.10806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02785    -0.02820     1.38590    -0.00002     0.00139    -0.02217
  in kB      -0.04462    -0.04518     2.22046    -0.00004     0.00222    -0.03553
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      0.71 kB
  Total+kin.    -0.032      -0.045       2.220      -0.002       0.002      -0.035

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.335E+00 -.208E-01 -.215E+02   -.457E+00 0.283E-01 0.293E+02   0.905E-01 -.561E-02 -.581E+01   -.199E-04 0.309E-05 -.361E-05
   -.335E+00 0.208E-01 0.215E+02   0.457E+00 -.283E-01 -.293E+02   -.905E-01 0.561E-02 0.581E+01   0.199E-04 -.309E-05 0.361E-05
 -----------------------------------------------------------------------------------------------
   0.127E-11 -.687E-12 0.209E-11   0.000E+00 0.000E+00 0.000E+00   -.617E-11 -.249E-11 -.182E-11   -.144E-11 0.761E-12 -.196E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99454      5.00034      5.34996        -0.031697      0.001965      2.033859
      5.00546      4.99966      4.65004         0.031697     -0.001965     -2.033859
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443990 eV

  energy  without entropy=       -6.72443990  energy(sigma->0) =       -6.72443990
 d Force = 0.1032114E-06[ 0.555E-04,-0.553E-04]  d Energy = 0.7654763E-06-0.662E-06
 d Force =-0.1889177E-06[ 0.800E-03,-0.801E-03]  d Ewald  =-0.1889260E-06 0.835E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1377: real time      0.1379


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.004374
  kin. lattice  EKIN_LAT=         0.000000  (temperature   50.75 K)
  nose potential ES     =        -0.032990
  nose kinetic   EPS    =         0.029823
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723233 eV

  maximum distance moved by ions :      0.34E-03

      MLFF:  cpu time      0.0003: real time      0.0012
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0856: real time      0.0857
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.8034: real time      1.8058


--------------------------------------- Ionic step      187  -------------------------------------------




--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3473: real time      0.3474

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4264160E-05  (-0.4739105E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448707 magnetization 

 Broyden mixing:
  rms(total) = 0.99441E-03    rms(broyden)= 0.98683E-03
  rms(prec ) = 0.10887E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471367
  -Hartree energ DENC   =       -28.38051531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681237
  PAW double counting   =        26.91392926      -26.97349427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956720
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443505 eV

  energy without entropy =       -6.72443505  energy(sigma->0) =       -6.72443505


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1768071E-05  (-0.1071288E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.64242E-03    rms(broyden)= 0.64170E-03
  rms(prec ) = 0.71192E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7433
  2.7433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471367
  -Hartree energ DENC   =       -28.38041148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679710
  PAW double counting   =        26.91380458      -26.97336874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965838
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443682 eV

  energy without entropy =       -6.72443682  energy(sigma->0) =       -6.72443682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1024
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2352440E-05  (-0.9462629E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.44811E-04    rms(broyden)= 0.44151E-04
  rms(prec ) = 0.72672E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8416
  1.0380  2.6452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471367
  -Hartree energ DENC   =       -28.38054147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681513
  PAW double counting   =        26.91404968      -26.97361496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954765
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443917 eV

  energy without entropy =       -6.72443917  energy(sigma->0) =       -6.72443917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1271: real time      0.1271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6417949E-06  (-0.6928715E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471367
  -Hartree energ DENC   =       -28.38053312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681356
  PAW double counting   =        26.91398568      -26.97355087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955516
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443981 eV

  energy without entropy =       -6.72443981  energy(sigma->0) =       -6.72443981


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3651     alpha+bet : -0.0552

 val. band max:      -10.5547775809   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1601723540   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3946052269
 Fermi energy:       -10.4752753415

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1602      0.00000
      3       0.5310      0.00000
      4       0.9787      0.00000
      5       0.9793      0.00000
      6       1.3605      0.00000
      7       1.3869      0.00000
      8       1.3914      0.00000
      9       1.9738      0.00000
     10       2.2926      0.00000
     11       2.2938      0.00000
     12       2.7141      0.00000
     13       2.7354      0.00000
     14       2.7799      0.00000
     15       2.8626      0.00000
     16       2.8822      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011  -0.000
 -4.041  -6.881  -0.000   0.022  -0.000
 -0.000  -0.000  -0.336  -0.000   0.000
  0.011   0.022  -0.000  -0.311  -0.000
 -0.000  -0.000   0.000  -0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.000  -0.431   0.003
 -0.392   0.052  -0.000   0.057  -0.000
  0.000  -0.000   0.000  -0.000   0.000
 -0.431   0.057  -0.000   0.063  -0.000
  0.003  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0901: real time      0.0901
    FORHAR:  cpu time      0.0126: real time      0.0126
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73051    -2.73124    17.87647     0.00006    -0.01086    -0.12255
  Hartree     8.75719     8.75712    10.86621     0.00001    -0.00110    -0.01229
  E(xc)      -6.11980    -6.11981    -5.90533     0.00000    -0.00011    -0.00128
  Local     -16.16387   -16.16340   -29.51344    -0.00004     0.00700     0.07891
  n-local    -5.67552    -5.67548    -6.80289    -0.00000     0.00060     0.00673
  augment     0.30148     0.30148     0.20368    -0.00000     0.00005     0.00058
  Kinetic    21.59315    21.59339    14.65176    -0.00002     0.00369     0.04131
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02814    -0.02820     1.38619     0.00000    -0.00073    -0.00859
  in kB      -0.04508    -0.04518     2.22093     0.00001    -0.00116    -0.01376
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.    -0.030      -0.045       2.221      -0.002      -0.001      -0.014

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.128E+00 0.114E-01 -.215E+02   -.175E+00 -.155E-01 0.293E+02   0.347E-01 0.307E-02 -.581E+01   -.223E-04 0.344E-05 -.292E-05
   -.128E+00 -.114E-01 0.215E+02   0.175E+00 0.155E-01 -.293E+02   -.347E-01 -.307E-02 0.581E+01   0.223E-04 -.344E-05 0.292E-05
 -----------------------------------------------------------------------------------------------
   0.239E-11 -.121E-12 0.609E-11   0.000E+00 0.000E+00 0.000E+00   -.249E-12 0.549E-11 -.248E-11   -.269E-11 0.164E-12 -.503E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99791      4.99981      5.34999        -0.012153     -0.001073      2.034070
      5.00209      5.00019      4.65001         0.012153      0.001073     -2.034070
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443981 eV

  energy  without entropy=       -6.72443981  energy(sigma->0) =       -6.72443981
 d Force =-0.3438481E-08[ 0.674E-04,-0.674E-04]  d Energy =-0.8699831E-07 0.836E-07
 d Force =-0.1112460E-06[ 0.973E-03,-0.973E-03]  d Ewald  =-0.1112522E-06 0.617E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1385: real time      0.1386


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.005353
  kin. lattice  EKIN_LAT=         0.000000  (temperature   62.11 K)
  nose potential ES     =        -0.038199
  nose kinetic   EPS    =         0.034063
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723224 eV

  maximum distance moved by ions :      0.38E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.8070: real time      1.8087


--------------------------------------- Ionic step      188  -------------------------------------------




--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3460: real time      0.3461

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5670295E-05  (-0.5836331E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448705 magnetization 

 Broyden mixing:
  rms(total) = 0.11012E-02    rms(broyden)= 0.10928E-02
  rms(prec ) = 0.12058E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471367
  -Hartree energ DENC   =       -28.38051851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681337
  PAW double counting   =        26.91386721      -26.97343225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956342
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443350 eV

  energy without entropy =       -6.72443350  energy(sigma->0) =       -6.72443350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1046
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3305: real time      0.3306

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2354772E-05  (-0.1387933E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.71391E-03    rms(broyden)= 0.71310E-03
  rms(prec ) = 0.79111E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7473
  2.7473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471367
  -Hartree energ DENC   =       -28.38036077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679034
  PAW double counting   =        26.91364256      -26.97320645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10970164
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443586 eV

  energy without entropy =       -6.72443586  energy(sigma->0) =       -6.72443586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1045
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3296: real time      0.3297

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2839850E-05  (-0.1170809E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.49736E-04    rms(broyden)= 0.48986E-04
  rms(prec ) = 0.80516E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8401
  1.0335  2.6466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471367
  -Hartree energ DENC   =       -28.38055234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681710
  PAW double counting   =        26.91411218      -26.97367755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953820
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443870 eV

  energy without entropy =       -6.72443870  energy(sigma->0) =       -6.72443870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1276: real time      0.1278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7614218E-06  (-0.8638779E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471367
  -Hartree energ DENC   =       -28.38053978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681482
  PAW double counting   =        26.91401947      -26.97358471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954936
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443946 eV

  energy without entropy =       -6.72443946  energy(sigma->0) =       -6.72443946


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3654     alpha+bet : -0.0552

 val. band max:      -10.5547746793   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1604248583   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3943498209
 Fermi energy:       -10.4752717998

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1604      0.00000
      3       0.5308      0.00000
      4       0.9786      0.00000
      5       0.9797      0.00000
      6       1.3600      0.00000
      7       1.3868      0.00000
      8       1.3911      0.00000
      9       1.9720      0.00000
     10       2.2923      0.00000
     11       2.2937      0.00000
     12       2.7120      0.00000
     13       2.7353      0.00000
     14       2.7816      0.00000
     15       2.8620      0.00000
     16       2.8823      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011   0.000
 -4.041  -6.881  -0.000   0.022   0.000
 -0.000  -0.000  -0.336  -0.000  -0.000
  0.011   0.022  -0.000  -0.311   0.000
  0.000   0.000  -0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.001  -0.431  -0.002
 -0.392   0.052  -0.000   0.057   0.000
  0.001  -0.000   0.000  -0.000  -0.000
 -0.431   0.057  -0.000   0.063   0.000
 -0.002   0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1382: real time      0.1382
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0882: real time      0.0882
    FORHAR:  cpu time      0.0127: real time      0.0127
    MIXING:  cpu time      0.0989: real time      0.0989
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73079    -2.73115    17.87665    -0.00021    -0.04490     0.09652
  Hartree     8.75716     8.75713    10.86622    -0.00002    -0.00452     0.00975
  E(xc)      -6.11981    -6.11981    -5.90533    -0.00000    -0.00047     0.00101
  Local     -16.16369   -16.16346   -29.51356     0.00014     0.02894    -0.06224
  n-local    -5.67551    -5.67549    -6.80290     0.00001     0.00247    -0.00530
  augment     0.30148     0.30148     0.20368     0.00000     0.00021    -0.00046
  Kinetic    21.59324    21.59336    14.65170     0.00007     0.01521    -0.03279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02816    -0.02819     1.38621    -0.00002    -0.00307     0.00649
  in kB      -0.04512    -0.04517     2.22095    -0.00002    -0.00492     0.01040
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.    -0.027      -0.045       2.221      -0.003      -0.005       0.010

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.101E+00 0.470E-01 -.215E+02   0.138E+00 -.642E-01 0.293E+02   -.273E-01 0.127E-01 -.581E+01   -.249E-04 0.386E-05 -.445E-05
   0.101E+00 -.470E-01 0.215E+02   -.138E+00 0.642E-01 -.293E+02   0.273E-01 -.127E-01 0.581E+01   0.249E-04 -.386E-05 0.445E-05
 -----------------------------------------------------------------------------------------------
   0.166E-11 -.138E-11 0.736E-11   0.000E+00 0.000E+00 0.000E+00   -.543E-12 -.605E-11 -.691E-11   -.174E-11 0.147E-11 -.594E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00165      4.99923      5.35000         0.009542     -0.004444      2.034080
      4.99835      5.00077      4.65000        -0.009542      0.004444     -2.034080
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443946 eV

  energy  without entropy=       -6.72443946  energy(sigma->0) =       -6.72443946
 d Force =-0.1217100E-06[ 0.829E-04,-0.831E-04]  d Energy =-0.3560473E-06 0.234E-06
 d Force =-0.4152502E-08[ 0.120E-02,-0.120E-02]  d Ewald  =-0.4149985E-08-0.252E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1399: real time      0.1401


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.006637
  kin. lattice  EKIN_LAT=         0.000000  (temperature   77.02 K)
  nose potential ES     =        -0.043746
  nose kinetic   EPS    =         0.038338
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723210 eV

  maximum distance moved by ions :      0.42E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0853: real time      0.0853
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.8136: real time      1.8157


--------------------------------------- Ionic step      189  -------------------------------------------




--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1052: real time      0.1053
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3476: real time      0.3478

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7347176E-05  (-0.7280130E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448703 magnetization 

 Broyden mixing:
  rms(total) = 0.12291E-02    rms(broyden)= 0.12198E-02
  rms(prec ) = 0.13459E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471353
  -Hartree energ DENC   =       -28.38051701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681386
  PAW double counting   =        26.91385090      -26.97341591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956315
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443135 eV

  energy without entropy =       -6.72443135  energy(sigma->0) =       -6.72443135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1082: real time      0.1083
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3325: real time      0.3326

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3059112E-05  (-0.1754245E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.79771E-03    rms(broyden)= 0.79680E-03
  rms(prec ) = 0.88395E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7476
  2.7476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471353
  -Hartree energ DENC   =       -28.38032069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678520
  PAW double counting   =        26.91358756      -26.97315117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10973527
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443441 eV

  energy without entropy =       -6.72443441  energy(sigma->0) =       -6.72443441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0488: real time      0.0491
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1074: real time      0.1075
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3329

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3544277E-05  (-0.1459651E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.55363E-04    rms(broyden)= 0.54519E-04
  rms(prec ) = 0.89827E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8393
  1.0314  2.6471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471353
  -Hartree energ DENC   =       -28.38056406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681925
  PAW double counting   =        26.91426296      -26.97382841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952764
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443795 eV

  energy without entropy =       -6.72443795  energy(sigma->0) =       -6.72443795


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9069476E-06  (-0.1081595E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471353
  -Hartree energ DENC   =       -28.38054625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681609
  PAW double counting   =        26.91413860      -26.97370388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443886 eV

  energy without entropy =       -6.72443886  energy(sigma->0) =       -6.72443886


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3659     alpha+bet : -0.0552

 val. band max:      -10.5547716897   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1608030088   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3939686809
 Fermi energy:       -10.4752686801

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1608      0.00000
      3       0.5305      0.00000
      4       0.9785      0.00000
      5       0.9801      0.00000
      6       1.3594      0.00000
      7       1.3865      0.00000
      8       1.3906      0.00000
      9       1.9699      0.00000
     10       2.2917      0.00000
     11       2.2938      0.00000
     12       2.7095      0.00000
     13       2.7350      0.00000
     14       2.7836      0.00000
     15       2.8612      0.00000
     16       2.8824      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011   0.000
 -4.041  -6.881  -0.000   0.022   0.000
 -0.000  -0.000  -0.336  -0.000  -0.000
  0.011   0.022  -0.000  -0.311   0.000
  0.000   0.000  -0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.002  -0.431  -0.007
 -0.392   0.052  -0.000   0.057   0.001
  0.002  -0.000   0.000  -0.000  -0.000
 -0.431   0.057  -0.000   0.063   0.001
 -0.007   0.001  -0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1381: real time      0.1382
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0849: real time      0.0849
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72555    -2.73091    17.87118    -0.00138    -0.08291     0.34113
  Hartree     8.75770     8.75715    10.86566    -0.00014    -0.00835     0.03437
  E(xc)      -6.11976    -6.11981    -5.90539    -0.00001    -0.00087     0.00356
  Local     -16.16709   -16.16362   -29.51001     0.00089     0.05343    -0.21985
  n-local    -5.67579    -5.67550    -6.80260     0.00008     0.00455    -0.01874
  augment     0.30145     0.30148     0.20371     0.00001     0.00039    -0.00162
  Kinetic    21.59147    21.59328    14.65355     0.00047     0.02806    -0.11553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02781    -0.02818     1.38584    -0.00010    -0.00569     0.02333
  in kB      -0.04456    -0.04515     2.22036    -0.00015    -0.00911     0.03737
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.    -0.021      -0.045       2.220      -0.004      -0.009       0.037

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.357E+00 0.869E-01 -.215E+02   0.488E+00 -.119E+00 0.293E+02   -.965E-01 0.235E-01 -.581E+01   -.279E-04 0.432E-05 -.579E-05
   0.357E+00 -.869E-01 0.215E+02   -.488E+00 0.119E+00 -.293E+02   0.965E-01 -.235E-01 0.581E+01   0.279E-04 -.432E-05 0.579E-05
 -----------------------------------------------------------------------------------------------
   0.907E-12 -.302E-12 0.135E-11   0.000E+00 0.000E+00 0.000E+00   -.806E-12 0.209E-11 -.868E-11   -.885E-12 0.420E-12 -.115E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00582      4.99859      5.34995         0.033767     -0.008207      2.033808
      4.99418      5.00141      4.65005        -0.033767      0.008207     -2.033808
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443886 eV

  energy  without entropy=       -6.72443886  energy(sigma->0) =       -6.72443886
 d Force =-0.2865215E-06[ 0.103E-03,-0.104E-03]  d Energy =-0.5982604E-06 0.312E-06
 d Force = 0.1437540E-06[ 0.149E-02,-0.149E-02]  d Ewald  = 0.1437633E-06-0.929E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1385: real time      0.1386


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.008331
  kin. lattice  EKIN_LAT=         0.000000  (temperature   96.67 K)
  nose potential ES     =        -0.049608
  nose kinetic   EPS    =         0.042524
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723191 eV

  maximum distance moved by ions :      0.47E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0895: real time      0.0896
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      1.8151: real time      1.8176


--------------------------------------- Ionic step      190  -------------------------------------------




--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0692
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1116: real time      0.1116
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3527: real time      0.3528

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9595427E-05  (-0.9188878E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448700 magnetization 

 Broyden mixing:
  rms(total) = 0.13812E-02    rms(broyden)= 0.13707E-02
  rms(prec ) = 0.15124E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471326
  -Hartree energ DENC   =       -28.38051595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681465
  PAW double counting   =        26.91392247      -26.97348745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956176
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442836 eV

  energy without entropy =       -6.72442836  energy(sigma->0) =       -6.72442836


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0481: real time      0.0482
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1149: real time      0.1149
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3391: real time      0.3393

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3977406E-05  (-0.2210469E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.89621E-03    rms(broyden)= 0.89518E-03
  rms(prec ) = 0.99306E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7457
  2.7457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471326
  -Hartree energ DENC   =       -28.38028942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678149
  PAW double counting   =        26.91367016      -26.97323349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10976076
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443234 eV

  energy without entropy =       -6.72443234  energy(sigma->0) =       -6.72443234


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1064: real time      0.1064
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3303: real time      0.3303

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4487684E-05  (-0.1841399E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.61842E-04    rms(broyden)= 0.60891E-04
  rms(prec ) = 0.10082E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8388
  1.0303  2.6474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471326
  -Hartree energ DENC   =       -28.38057544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682136
  PAW double counting   =        26.91454005      -26.97410558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951690
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443682 eV

  energy without entropy =       -6.72443682  energy(sigma->0) =       -6.72443682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1098: real time      0.1098
    MIXING:  cpu time      0.1006: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time      0.3365: real time      0.3367

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1095928E-05  (-0.1335177E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.36576E-04    rms(broyden)= 0.36507E-04
  rms(prec ) = 0.72823E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2177
  1.0107  3.1332  2.5091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471326
  -Hartree energ DENC   =       -28.38055257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681736
  PAW double counting   =        26.91438409      -26.97394940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953709
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443792 eV

  energy without entropy =       -6.72443792  energy(sigma->0) =       -6.72443792


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0519: real time      0.0519
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1170: real time      0.1170
    MIXING:  cpu time      0.1002: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1868312E-05  (-0.6286164E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.92391E-05    rms(broyden)= 0.92257E-05
  rms(prec ) = 0.20518E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0703
  3.3142  2.6529  1.0022  1.3117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471326
  -Hartree energ DENC   =       -28.38051303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681039
  PAW double counting   =        26.91412016      -26.97368512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957188
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443979 eV

  energy without entropy =       -6.72443979  energy(sigma->0) =       -6.72443979


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0517
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1078: real time      0.1078
    MIXING:  cpu time      0.1001: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      0.3343: real time      0.3344

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1032725E-05  (-0.1682054E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.74610E-05    rms(broyden)= 0.74605E-05
  rms(prec ) = 0.10840E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3442
  4.3428  2.8834  2.5400  1.0075  0.9475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471326
  -Hartree energ DENC   =       -28.38051655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681039
  PAW double counting   =        26.91415841      -26.97372345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956930
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444082 eV

  energy without entropy =       -6.72444082  energy(sigma->0) =       -6.72444082


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1303: real time      0.1304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4292868E-06  (-0.4876810E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471326
  -Hartree energ DENC   =       -28.38052275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681113
  PAW double counting   =        26.91421527      -26.97378040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956417
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444125 eV

  energy without entropy =       -6.72444125  energy(sigma->0) =       -6.72444125


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3643     alpha+bet : -0.0552

 val. band max:      -10.5547820871   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1596967681   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3950853190
 Fermi energy:       -10.4752557412

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1597      0.00000
      3       0.5304      0.00000
      4       0.9784      0.00000
      5       0.9789      0.00000
      6       1.3588      0.00000
      7       1.3900      0.00000
      8       1.3921      0.00000
      9       1.9739      0.00000
     10       2.2973      0.00000
     11       2.2988      0.00000
     12       2.7270      0.00000
     13       2.7340      0.00000
     14       2.7668      0.00000
     15       2.8600      0.00000
     16       2.8863      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011   0.000
 -4.041  -6.881  -0.000   0.022   0.001
 -0.000  -0.000  -0.336  -0.000  -0.000
  0.011   0.022  -0.000  -0.311   0.001
  0.000   0.001  -0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.003  -0.431  -0.013
 -0.392   0.052  -0.000   0.057   0.002
  0.003  -0.000   0.000  -0.000  -0.000
 -0.431   0.057  -0.000   0.062   0.002
 -0.013   0.002  -0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1400: real time      0.1400
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.1005: real time      0.1005
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71269    -2.73048    17.85788    -0.00377    -0.12556     0.61571
  Hartree     8.75901     8.75719    10.86430    -0.00038    -0.01263     0.06195
  E(xc)      -6.11962    -6.11980    -5.90552    -0.00004    -0.00131     0.00643
  Local     -16.17542   -16.16389   -29.50139     0.00243     0.08090    -0.39670
  n-local    -5.67650    -5.67552    -6.80187     0.00021     0.00690    -0.03383
  augment     0.30138     0.30148     0.20377     0.00002     0.00060    -0.00293
  Kinetic    21.58714    21.59313    14.65802     0.00127     0.04246    -0.20821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02694    -0.02814     1.38493    -0.00026    -0.00865     0.04242
  in kB      -0.04315    -0.04508     2.21890    -0.00042    -0.01386     0.06796
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.    -0.014      -0.044       2.219      -0.005      -0.014       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
 -----------------------------------------------------------------------------------------------
   -.645E+00 0.132E+00 -.215E+02   0.881E+00 -.180E+00 0.293E+02   -.174E+00 0.356E-01 -.580E+01   0.140E-05 -.214E-06 -.269E-05
   0.645E+00 -.132E+00 0.215E+02   -.881E+00 0.180E+00 -.293E+02   0.174E+00 -.356E-01 0.580E+01   -.140E-05 0.214E-06 0.269E-05
 -----------------------------------------------------------------------------------------------
   -.877E-14 0.100E-12 0.743E-12   0.000E+00 0.000E+00 0.000E+00   -.556E-11 0.555E-11 0.457E-11   -.171E-12 0.573E-13 -.778E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01050      4.99786      5.34984         0.061001     -0.012433      2.033153
      4.98950      5.00214      4.65016        -0.061001      0.012433     -2.033153
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444125 eV

  energy  without entropy=       -6.72444125  energy(sigma->0) =       -6.72444125
 d Force =-0.4273886E-06[ 0.130E-03,-0.131E-03]  d Energy = 0.2388967E-05-0.282E-05
 d Force = 0.2741492E-06[ 0.189E-02,-0.189E-02]  d Ewald  = 0.2741674E-06-0.182E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1383: real time      0.1383


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.010574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  122.70 K)
  nose potential ES     =        -0.055757
  nose kinetic   EPS    =         0.046455
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723170 eV

  maximum distance moved by ions :      0.54E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.402 BETA=-1.429
    WAVPRE:  cpu time      0.0840: real time      0.0841
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.8408: real time      2.8431


--------------------------------------- Ionic step      191  -------------------------------------------




--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0478: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1024
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3413: real time      0.3415

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5401893E-05  (-0.4457426E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.21000E-04    rms(broyden)= 0.20929E-04
  rms(prec ) = 0.46442E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471263
  -Hartree energ DENC   =       -28.38050046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681128
  PAW double counting   =        26.91468321      -26.97424841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958010
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443542 eV

  energy without entropy =       -6.72443542  energy(sigma->0) =       -6.72443542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0977: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1340268E-05  (-0.1650005E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.14841E-04    rms(broyden)= 0.14836E-04
  rms(prec ) = 0.36631E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7801
  2.7801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471263
  -Hartree energ DENC   =       -28.38050901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681166
  PAW double counting   =        26.91465034      -26.97421552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957329
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443676 eV

  energy without entropy =       -6.72443676  energy(sigma->0) =       -6.72443676


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0517
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1183: real time      0.1183
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3287903E-05  (-0.9338926E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.54262E-05    rms(broyden)= 0.54258E-05
  rms(prec ) = 0.10775E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9250
  1.8317  4.0182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471263
  -Hartree energ DENC   =       -28.38052861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681237
  PAW double counting   =        26.91457172      -26.97413676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955783
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444005 eV

  energy without entropy =       -6.72444005  energy(sigma->0) =       -6.72444005


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0514
    SETDIJ:  cpu time      0.0479: real time      0.0480
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1300: real time      0.1302

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6146081E-06  (-0.7437251E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471263
  -Hartree energ DENC   =       -28.38052114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681084
  PAW double counting   =        26.91456780      -26.97413284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956438
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444066 eV

  energy without entropy =       -6.72444066  energy(sigma->0) =       -6.72444066


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3652     alpha+bet : -0.0552

 val. band max:      -10.5547821915   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1604657777   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3943164137
 Fermi energy:       -10.4752707541

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1605      0.00000
      3       0.5307      0.00000
      4       0.9771      0.00000
      5       0.9781      0.00000
      6       1.3593      0.00000
      7       1.3879      0.00000
      8       1.3916      0.00000
      9       1.9768      0.00000
     10       2.2937      0.00000
     11       2.2967      0.00000
     12       2.7291      0.00000
     13       2.7330      0.00000
     14       2.7633      0.00000
     15       2.8618      0.00000
     16       2.8838      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011   0.000
 -4.041  -6.881  -0.000   0.022   0.001
 -0.000  -0.000  -0.336  -0.000  -0.000
  0.011   0.022  -0.000  -0.311   0.001
  0.000   0.001  -0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.004  -0.430  -0.019
 -0.392   0.052  -0.000   0.057   0.003
  0.004  -0.000   0.000  -0.001  -0.000
 -0.430   0.057  -0.001   0.062   0.003
 -0.019   0.003  -0.000   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1378: real time      0.1379
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0982: real time      0.0982
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68929    -2.72977    17.83377    -0.00784    -0.17363     0.92526
  Hartree     8.76141     8.75727    10.86183    -0.00079    -0.01747     0.09309
  E(xc)      -6.11937    -6.11979    -5.90577    -0.00008    -0.00181     0.00967
  Local     -16.19058   -16.16435   -29.48577     0.00505     0.11187    -0.59614
  n-local    -5.67778    -5.67556    -6.80055     0.00043     0.00954    -0.05083
  augment     0.30125     0.30149     0.20389     0.00003     0.00083    -0.00441
  Kinetic    21.57926    21.59289    14.66614     0.00265     0.05872    -0.31289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02535    -0.02808     1.38328    -0.00055    -0.01196     0.06374
  in kB      -0.04061    -0.04499     2.21625    -0.00087    -0.01916     0.10213
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.72 kB
  Total+kin.    -0.003      -0.044       2.216      -0.007      -0.019       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
 -----------------------------------------------------------------------------------------------
   -.970E+00 0.182E+00 -.215E+02   0.132E+01 -.249E+00 0.293E+02   -.262E+00 0.492E-01 -.580E+01   0.183E-05 -.281E-06 -.154E-05
   0.970E+00 -.182E+00 0.215E+02   -.132E+01 0.249E+00 -.293E+02   0.262E+00 -.492E-01 0.580E+01   -.183E-05 0.281E-06 0.154E-05
 -----------------------------------------------------------------------------------------------
   -.454E-12 0.323E-12 0.647E-12   0.000E+00 0.000E+00 0.000E+00   0.208E-11 0.601E-13 -.342E-11   0.288E-12 -.237E-12 -.222E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01579      4.99704      5.34963         0.091729     -0.017193      2.031969
      4.98421      5.00296      4.65037        -0.091729      0.017193     -2.031969
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444066 eV

  energy  without entropy=       -6.72444066  energy(sigma->0) =       -6.72444066
 d Force =-0.5777276E-06[ 0.166E-03,-0.167E-03]  d Energy =-0.5884010E-06 0.107E-07
 d Force = 0.6283689E-06[ 0.241E-02,-0.241E-02]  d Ewald  = 0.6284393E-06-0.705E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1381: real time      0.1382


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.013552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  157.26 K)
  nose potential ES     =        -0.062158
  nose kinetic   EPS    =         0.049910
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723137 eV

  maximum distance moved by ions :      0.61E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.419 BETA=-1.451
    WAVPRE:  cpu time      0.0856: real time      0.0856
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.8101: real time      1.8122


--------------------------------------- Ionic step      192  -------------------------------------------




--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0675
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1027
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3391: real time      0.3392

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2309618E-05  (-0.3248734E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.13416E-04    rms(broyden)= 0.13394E-04
  rms(prec ) = 0.27588E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471162
  -Hartree energ DENC   =       -28.38052909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681262
  PAW double counting   =        26.91521767      -26.97478265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955433
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443774 eV

  energy without entropy =       -6.72443774  energy(sigma->0) =       -6.72443774


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1282: real time      0.1283

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6089875E-06  (-0.3814744E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471162
  -Hartree energ DENC   =       -28.38055856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681677
  PAW double counting   =        26.91529943      -26.97486460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952943
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443835 eV

  energy without entropy =       -6.72443835  energy(sigma->0) =       -6.72443835


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3635     alpha+bet : -0.0552

 val. band max:      -10.5547647158   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1587994237   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3959652921
 Fermi energy:       -10.4752792803

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1588      0.00000
      3       0.5303      0.00000
      4       0.9794      0.00000
      5       0.9824      0.00000
      6       1.3647      0.00000
      7       1.3866      0.00000
      8       1.3900      0.00000
      9       1.9786      0.00000
     10       2.2922      0.00000
     11       2.2965      0.00000
     12       2.7218      0.00000
     13       2.7377      0.00000
     14       2.7768      0.00000
     15       2.8656      0.00000
     16       2.8794      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011   0.001
 -4.041  -6.881  -0.000   0.022   0.001
 -0.000  -0.000  -0.336  -0.000  -0.000
  0.011   0.022  -0.000  -0.311   0.002
  0.001   0.001  -0.000   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.005  -0.430  -0.027
 -0.392   0.052  -0.001   0.057   0.004
  0.005  -0.001   0.000  -0.001  -0.000
 -0.430   0.057  -0.001   0.062   0.004
 -0.027   0.004  -0.000   0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1345
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0830: real time      0.0830
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65137    -2.72870    17.79478    -0.01422    -0.22798     1.27538
  Hartree     8.76529     8.75738    10.85784    -0.00143    -0.02294     0.12832
  E(xc)      -6.11898    -6.11979    -5.90619    -0.00015    -0.00238     0.01332
  Local     -16.21514   -16.16505   -29.46051     0.00916     0.14689    -0.82173
  n-local    -5.67985    -5.67561    -6.79841     0.00078     0.01252    -0.07007
  augment     0.30105     0.30149     0.20407     0.00006     0.00109    -0.00608
  Kinetic    21.56649    21.59253    14.67928     0.00481     0.07710    -0.43133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02277    -0.02800     1.38060    -0.00099    -0.01569     0.08781
  in kB      -0.03648    -0.04487     2.21196    -0.00158    -0.02514     0.14069
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     0.011      -0.044       2.212      -0.009      -0.025       0.138

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.134E+01 0.239E+00 -.215E+02   0.183E+01 -.327E+00 0.293E+02   -.362E+00 0.647E-01 -.579E+01   0.127E-04 -.198E-05 -.699E-05
   0.134E+01 -.239E+00 0.215E+02   -.183E+01 0.327E+00 -.293E+02   0.362E+00 -.647E-01 0.579E+01   -.127E-04 0.198E-05 0.699E-05
 -----------------------------------------------------------------------------------------------
   -.913E-12 0.143E-11 -.487E-12   0.000E+00 0.000E+00 0.000E+00   0.352E-11 -.859E-12 -.163E-12   0.335E-11 -.232E-11 0.346E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02179      4.99610      5.34930         0.126598     -0.022591      2.030051
      4.97821      5.00390      4.65070        -0.126598      0.022591     -2.030051
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443835 eV

  energy  without entropy=       -6.72443835  energy(sigma->0) =       -6.72443835
 d Force =-0.6794180E-06[ 0.214E-03,-0.215E-03]  d Energy =-0.2315238E-05 0.164E-05
 d Force = 0.1012965E-05[ 0.310E-02,-0.310E-02]  d Ewald  = 0.1013113E-05-0.148E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1357: real time      0.1357


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.017503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  203.12 K)
  nose potential ES     =        -0.068760
  nose kinetic   EPS    =         0.052601
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723094 eV

  maximum distance moved by ions :      0.69E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.432 BETA=-1.468
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1230: real time      1.1246


--------------------------------------- Ionic step      193  -------------------------------------------




--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1016: real time      0.1016
    MIXING:  cpu time      0.0952: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3393: real time      0.3395

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3598117E-05  (-0.1076508E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448709 magnetization 

 Broyden mixing:
  rms(total) = 0.18718E-04    rms(broyden)= 0.18637E-04
  rms(prec ) = 0.42765E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471008
  -Hartree energ DENC   =       -28.38055011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681784
  PAW double counting   =        26.91638759      -26.97595253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953343
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443414 eV

  energy without entropy =       -6.72443414  energy(sigma->0) =       -6.72443414


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3267: real time      0.3269

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1255755E-05  (-0.1437321E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.12286E-04    rms(broyden)= 0.12279E-04
  rms(prec ) = 0.32840E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  0.7982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471008
  -Hartree energ DENC   =       -28.38044890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680227
  PAW double counting   =        26.91624136      -26.97580577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10962087
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443539 eV

  energy without entropy =       -6.72443539  energy(sigma->0) =       -6.72443539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3223: real time      0.3224

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1095031E-05  (-0.6152732E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.88033E-05    rms(broyden)= 0.88027E-05
  rms(prec ) = 0.25349E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2873
  0.9544  3.6202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471008
  -Hartree energ DENC   =       -28.38048713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680738
  PAW double counting   =        26.91636661      -26.97593132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958854
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443649 eV

  energy without entropy =       -6.72443649  energy(sigma->0) =       -6.72443649


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3239: real time      0.3239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2561119E-05  (-0.7007973E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.51697E-05    rms(broyden)= 0.51696E-05
  rms(prec ) = 0.68205E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1388
  4.0567  1.1798  1.1798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471008
  -Hartree energ DENC   =       -28.38057514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681924
  PAW double counting   =        26.91661693      -26.97618241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951418
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443905 eV

  energy without entropy =       -6.72443905  energy(sigma->0) =       -6.72443905


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1279: real time      0.1279

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9899814E-07  (-0.4324008E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471008
  -Hartree energ DENC   =       -28.38053080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681262
  PAW double counting   =        26.91648614      -26.97605123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955239
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443915 eV

  energy without entropy =       -6.72443915  energy(sigma->0) =       -6.72443915


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3643     alpha+bet : -0.0552

 val. band max:      -10.5547761950   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1598257681   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3949504268
 Fermi energy:       -10.4752630282

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1598      0.00000
      3       0.5299      0.00000
      4       0.9784      0.00000
      5       0.9790      0.00000
      6       1.3612      0.00000
      7       1.3880      0.00000
      8       1.3922      0.00000
      9       1.9746      0.00000
     10       2.2974      0.00000
     11       2.2985      0.00000
     12       2.7288      0.00000
     13       2.7331      0.00000
     14       2.7645      0.00000
     15       2.8638      0.00000
     16       2.8841      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011   0.001
 -4.041  -6.881  -0.000   0.022   0.002
 -0.000  -0.000  -0.336  -0.000  -0.000
  0.011   0.022  -0.000  -0.312   0.002
  0.001   0.002  -0.000   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.006  -0.429  -0.035
 -0.392   0.052  -0.001   0.057   0.005
  0.006  -0.001   0.000  -0.001  -0.000
 -0.429   0.057  -0.001   0.062   0.005
 -0.035   0.005  -0.000   0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1344: real time      0.1344
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0827: real time      0.0828
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.59356    -2.72712    17.73539    -0.02375    -0.28953     1.67201
  Hartree     8.77120     8.75753    10.85176    -0.00239    -0.02913     0.16822
  E(xc)      -6.11838    -6.11977    -5.90680    -0.00025    -0.00303     0.01747
  Local     -16.25259   -16.16607   -29.42203     0.01530     0.18654    -1.07727
  n-local    -5.68301    -5.67570    -6.79516     0.00130     0.01591    -0.09186
  augment     0.30077     0.30149     0.20435     0.00011     0.00139    -0.00796
  Kinetic    21.54700    21.59199    14.69927     0.00803     0.09791    -0.56542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01882    -0.02789     1.37652    -0.00164    -0.01994     0.11519
  in kB      -0.03015    -0.04469     2.20543    -0.00263    -0.03194     0.18455
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.73 kB
  Total+kin.     0.032      -0.043       2.206      -0.012      -0.031       0.180

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.176E+01 0.304E+00 -.214E+02   0.240E+01 -.415E+00 0.292E+02   -.475E+00 0.822E-01 -.579E+01   -.117E-05 0.184E-06 -.617E-05
   0.176E+01 -.304E+00 0.214E+02   -.240E+01 0.415E+00 -.292E+02   0.475E+00 -.822E-01 0.579E+01   0.117E-05 -.184E-06 0.617E-05
 -----------------------------------------------------------------------------------------------
   0.197E-11 -.276E-12 0.304E-11   0.000E+00 0.000E+00 0.000E+00   -.165E-11 0.326E-11 0.457E-12   -.209E-11 0.114E-12 -.196E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02861      4.99505      5.34879         0.166245     -0.028720      2.027133
      4.97139      5.00495      4.65121        -0.166245      0.028720     -2.027133
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443915 eV

  energy  without entropy=       -6.72443915  energy(sigma->0) =       -6.72443915
 d Force =-0.5644303E-06[ 0.278E-03,-0.279E-03]  d Energy = 0.8037988E-06-0.137E-05
 d Force = 0.1535286E-05[ 0.401E-02,-0.401E-02]  d Ewald  = 0.1535567E-05-0.281E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1354: real time      0.1354


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.022726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.72 K)
  nose potential ES     =        -0.075498
  nose kinetic   EPS    =         0.054167
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723044 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.440 BETA=-1.479
    WAVPRE:  cpu time      0.0986: real time      0.0986
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0109: real time      0.0109
     LOOP+:  cpu time      2.1146: real time      2.1165


--------------------------------------- Ionic step      194  -------------------------------------------




--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0704
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0318: real time      0.0318
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1157: real time      0.1157
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3621: real time      0.3624

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5705590E-05  (-0.1645527E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.21756E-04    rms(broyden)= 0.21641E-04
  rms(prec ) = 0.49443E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470784
  -Hartree energ DENC   =       -28.38040650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679899
  PAW double counting   =        26.91830956      -26.97787392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965574
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443335 eV

  energy without entropy =       -6.72443335  energy(sigma->0) =       -6.72443335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1156: real time      0.1157
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3397: real time      0.3399

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1533570E-05  (-0.1037712E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.12581E-04    rms(broyden)= 0.12570E-04
  rms(prec ) = 0.36859E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0617
  1.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470784
  -Hartree energ DENC   =       -28.38053066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681604
  PAW double counting   =        26.91852724      -26.97809232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954945
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443488 eV

  energy without entropy =       -6.72443488  energy(sigma->0) =       -6.72443488


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1180: real time      0.1180
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3433: real time      0.3434

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1683618E-05  (-0.1565358E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.86734E-05    rms(broyden)= 0.86726E-05
  rms(prec ) = 0.25980E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6046
  1.0410  4.1682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470784
  -Hartree energ DENC   =       -28.38052593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681387
  PAW double counting   =        26.91845373      -26.97801877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955373
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443656 eV

  energy without entropy =       -6.72443656  energy(sigma->0) =       -6.72443656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0317: real time      0.0317
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1112: real time      0.1112
    MIXING:  cpu time      0.0993: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3416: real time      0.3418

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2477164E-05  (-0.8617171E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.23070E-05    rms(broyden)= 0.23068E-05
  rms(prec ) = 0.41792E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3655
  4.7127  1.1222  1.2617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470784
  -Hartree energ DENC   =       -28.38050276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680833
  PAW double counting   =        26.91832566      -26.97789049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957405
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443904 eV

  energy without entropy =       -6.72443904  energy(sigma->0) =       -6.72443904


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1276: real time      0.1277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1257150E-06  (-0.5486456E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470784
  -Hartree energ DENC   =       -28.38051209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680981
  PAW double counting   =        26.91838038      -26.97794529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956625
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443917 eV

  energy without entropy =       -6.72443917  energy(sigma->0) =       -6.72443917


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3656     alpha+bet : -0.0552

 val. band max:      -10.5547831241   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1608047747   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3939783494
 Fermi energy:       -10.4752597342

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1608      0.00000
      3       0.5308      0.00000
      4       0.9764      0.00000
      5       0.9780      0.00000
      6       1.3572      0.00000
      7       1.3888      0.00000
      8       1.3914      0.00000
      9       1.9771      0.00000
     10       2.2928      0.00000
     11       2.2969      0.00000
     12       2.7313      0.00000
     13       2.7325      0.00000
     14       2.7605      0.00000
     15       2.8588      0.00000
     16       2.8858      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011   0.001
 -4.041  -6.881  -0.000   0.022   0.002
 -0.000  -0.000  -0.336  -0.000  -0.000
  0.011   0.022  -0.000  -0.312   0.003
  0.001   0.002  -0.000   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.008  -0.428  -0.045
 -0.392   0.052  -0.001   0.057   0.006
  0.008  -0.001   0.000  -0.001  -0.000
 -0.428   0.057  -0.001   0.062   0.006
 -0.045   0.006  -0.000   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1495: real time      0.1496
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0985: real time      0.0985
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.50871    -2.72487    17.64828    -0.03753    -0.35918     2.12115
  Hartree     8.77989     8.75777    10.84285    -0.00378    -0.03614     0.21341
  E(xc)      -6.11749    -6.11974    -5.90770    -0.00039    -0.00375     0.02216
  Local     -16.30756   -16.16752   -29.36561     0.02418     0.23141    -1.36665
  n-local    -5.68766    -5.67582    -6.79040     0.00206     0.01973    -0.11653
  augment     0.30037     0.30147     0.20476     0.00019     0.00172    -0.01010
  Kinetic    21.51843    21.59124    14.72862     0.01269     0.12146    -0.71731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01299    -0.02773     1.37055    -0.00258    -0.02474     0.14614
  in kB      -0.02081    -0.04442     2.19586    -0.00414    -0.03963     0.23414
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.059      -0.042       2.197      -0.017      -0.038       0.226

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.223E+01 0.378E+00 -.214E+02   0.305E+01 -.516E+00 0.292E+02   -.603E+00 0.102E+00 -.577E+01   0.898E-06 -.148E-06 -.114E-05
   0.223E+01 -.378E+00 0.214E+02   -.305E+01 0.516E+00 -.292E+02   0.603E+00 -.102E+00 0.577E+01   -.898E-06 0.148E-06 0.114E-05
 -----------------------------------------------------------------------------------------------
   -.199E-11 0.667E-12 -.945E-12   0.000E+00 0.000E+00 0.000E+00   -.175E-11 0.132E-11 -.179E-12   0.180E-11 -.474E-12 0.567E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03637      4.99384      5.34805         0.211432     -0.035707      2.022804
      4.96363      5.00616      4.65195        -0.211432      0.035707     -2.022804
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443917 eV

  energy  without entropy=       -6.72443917  energy(sigma->0) =       -6.72443917
 d Force = 0.4204696E-07[ 0.362E-03,-0.362E-03]  d Energy = 0.1547874E-07 0.266E-07
 d Force = 0.2235912E-05[ 0.522E-02,-0.522E-02]  d Ewald  = 0.2236453E-05-0.541E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1386: real time      0.1387


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0004: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.029561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.04 K)
  nose potential ES     =        -0.082286
  nose kinetic   EPS    =         0.054178
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722986 eV

  maximum distance moved by ions :      0.90E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.441 BETA=-1.484
    WAVPRE:  cpu time      0.0858: real time      0.0858
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.1981: real time      2.2004


--------------------------------------- Ionic step      195  -------------------------------------------




--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0697
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0313: real time      0.0313
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1130: real time      0.1130
    MIXING:  cpu time      0.0982: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3604: real time      0.3606

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2597907E-06  (-0.1048442E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.11265E-04    rms(broyden)= 0.10675E-04
  rms(prec ) = 0.20140E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470468
  -Hartree energ DENC   =       -28.38059630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682284
  PAW double counting   =        26.92182370      -26.98138923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949090
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443878 eV

  energy without entropy =       -6.72443878  energy(sigma->0) =       -6.72443878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0518: real time      0.0518
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0316: real time      0.0316
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1316: real time      0.1317

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4679674E-06  (-0.2884374E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470468
  -Hartree energ DENC   =       -28.38056857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681853
  PAW double counting   =        26.92174395      -26.98130919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951508
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443925 eV

  energy without entropy =       -6.72443925  energy(sigma->0) =       -6.72443925


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3661     alpha+bet : -0.0552

 val. band max:      -10.5547575411   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1608394331   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3939181079
 Fermi energy:       -10.4752510629

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1608      0.00000
      3       0.5295      0.00000
      4       0.9787      0.00000
      5       0.9815      0.00000
      6       1.3562      0.00000
      7       1.3866      0.00000
      8       1.3906      0.00000
      9       1.9728      0.00000
     10       2.2893      0.00000
     11       2.2953      0.00000
     12       2.7265      0.00000
     13       2.7350      0.00000
     14       2.7690      0.00000
     15       2.8575      0.00000
     16       2.8830      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011   0.001
 -4.041  -6.881  -0.000   0.022   0.003
 -0.000  -0.000  -0.336  -0.001  -0.000
  0.011   0.022  -0.001  -0.312   0.003
  0.001   0.003  -0.000   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.009  -0.427  -0.056
 -0.392   0.052  -0.001   0.056   0.007
  0.009  -0.001   0.000  -0.001  -0.000
 -0.427   0.056  -0.001   0.061   0.008
 -0.056   0.007  -0.000   0.008   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1514: real time      0.1514
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0841: real time      0.0842
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0968: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.38753    -2.72172    17.52394    -0.05703    -0.43774     2.62810
  Hartree     8.79229     8.75809    10.83012    -0.00574    -0.04404     0.26442
  E(xc)      -6.11624    -6.11972    -5.90901    -0.00060    -0.00457     0.02746
  Local     -16.38607   -16.16956   -29.28505     0.03674     0.28203    -1.69328
  n-local    -5.69430    -5.67599    -6.78359     0.00313     0.02405    -0.14438
  augment     0.29982     0.30145     0.20534     0.00028     0.00209    -0.01251
  Kinetic    21.47759    21.59017    14.77049     0.01928     0.14803    -0.88877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00469    -0.02754     1.36200    -0.00392    -0.03015     0.18103
  in kB      -0.00751    -0.04412     2.18217    -0.00629    -0.04830     0.29005
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =      0.75 kB
  Total+kin.     0.096      -0.042       2.184      -0.022      -0.046       0.278

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.278E+01 0.463E+00 -.213E+02   0.379E+01 -.631E+00 0.291E+02   -.750E+00 0.125E+00 -.576E+01   0.478E-05 -.774E-06 -.138E-04
   0.278E+01 -.463E+00 0.213E+02   -.379E+01 0.631E+00 -.291E+02   0.750E+00 -.125E+00 0.576E+01   -.478E-05 0.774E-06 0.138E-04
 -----------------------------------------------------------------------------------------------
   0.105E-10 -.261E-11 0.599E-11   0.000E+00 0.000E+00 0.000E+00   0.762E-11 0.464E-11 -.390E-11   -.354E-11 0.786E-12 -.445E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04520      4.99247      5.34699         0.262808     -0.043674      2.016625
      4.95480      5.00753      4.65301        -0.262808      0.043674     -2.016625
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443925 eV

  energy  without entropy=       -6.72443925  energy(sigma->0) =       -6.72443925
 d Force = 0.1176871E-05[ 0.472E-03,-0.470E-03]  d Energy = 0.8246160E-07 0.109E-05
 d Force = 0.3158633E-05[ 0.679E-02,-0.679E-02]  d Ewald  = 0.3159627E-05-0.994E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1397: real time      0.1397


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.038352
  kin. lattice  EKIN_LAT=         0.000000  (temperature  445.05 K)
  nose potential ES     =        -0.089010
  nose kinetic   EPS    =         0.052170
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722928 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.433 BETA=-1.478
    WAVPRE:  cpu time      0.0895: real time      0.0895
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0101: real time      0.0101
     LOOP+:  cpu time      1.1801: real time      1.1820


--------------------------------------- Ionic step      196  -------------------------------------------




--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0481: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1063: real time      0.1064
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3496: real time      0.3498

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1814855E-05  (-0.2390852E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448708 magnetization 

 Broyden mixing:
  rms(total) = 0.10543E-04    rms(broyden)= 0.88284E-05
  rms(prec ) = 0.17640E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470034
  -Hartree energ DENC   =       -28.38036818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678927
  PAW double counting   =        26.92601325      -26.98557641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10968529
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444059 eV

  energy without entropy =       -6.72444059  energy(sigma->0) =       -6.72444059


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3736239E-06  (-0.3084117E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448708 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470034
  -Hartree energ DENC   =       -28.38028242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677657
  PAW double counting   =        26.92595673      -26.98551973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10975888
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444097 eV

  energy without entropy =       -6.72444097  energy(sigma->0) =       -6.72444097


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3678     alpha+bet : -0.0552

 val. band max:      -10.5548794382   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1624250441   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3924543941
 Fermi energy:       -10.4753869587

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1624      0.00000
      3       0.5274      0.00000
      4       0.9777      0.00000
      5       0.9833      0.00000
      6       1.3576      0.00000
      7       1.3848      0.00000
      8       1.3890      0.00000
      9       1.9609      0.00000
     10       2.2906      0.00000
     11       2.2959      0.00000
     12       2.7109      0.00000
     13       2.7321      0.00000
     14       2.7785      0.00000
     15       2.8601      0.00000
     16       2.8805      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011   0.002
 -4.041  -6.881  -0.001   0.022   0.003
 -0.000  -0.001  -0.336  -0.001  -0.000
  0.011   0.022  -0.001  -0.312   0.004
  0.002   0.003  -0.000   0.004  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.011  -0.425  -0.068
 -0.392   0.052  -0.001   0.056   0.009
  0.011  -0.001   0.000  -0.002  -0.000
 -0.425   0.056  -0.002   0.061   0.010
 -0.068   0.009  -0.000   0.010   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1419: real time      0.1420
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0959: real time      0.0959
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.21842    -2.71738    17.35050    -0.08402    -0.52574     3.19636
  Hartree     8.80962     8.75856    10.81240    -0.00845    -0.05289     0.32159
  E(xc)      -6.11443    -6.11962    -5.91077    -0.00088    -0.00549     0.03340
  Local     -16.49564   -16.17239   -29.17275     0.05413     0.33873    -2.05941
  n-local    -5.70357    -5.67624    -6.77412     0.00461     0.02888    -0.17560
  augment     0.29906     0.30142     0.20616     0.00041     0.00251    -0.01522
  Kinetic    21.42072    21.58880    14.82898     0.02841     0.17779    -1.08093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00707    -0.02711     1.35015    -0.00579    -0.03621     0.22019
  in kB       0.01133    -0.04344     2.16319    -0.00928    -0.05802     0.35278
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =      0.76 kB
  Total+kin.     0.144      -0.040       2.166      -0.030      -0.055       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
 -----------------------------------------------------------------------------------------------
   -.339E+01 0.558E+00 -.212E+02   0.463E+01 -.761E+00 0.290E+02   -.916E+00 0.151E+00 -.573E+01   0.130E-04 -.201E-05 0.589E-04
   0.339E+01 -.558E+00 0.212E+02   -.463E+01 0.761E+00 -.290E+02   0.916E+00 -.151E+00 0.573E+01   -.130E-04 0.201E-05 -.589E-04
 -----------------------------------------------------------------------------------------------
   -.111E-10 0.367E-11 -.228E-10   0.000E+00 0.000E+00 0.000E+00   -.108E-10 -.549E-11 -.481E-11   0.109E-10 -.359E-11 0.174E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05521      4.99092      5.34550         0.320950     -0.052721      2.007904
      4.94479      5.00908      4.65450        -0.320950      0.052721     -2.007904
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444097 eV

  energy  without entropy=       -6.72444097  energy(sigma->0) =       -6.72444097
 d Force = 0.1649108E-05[ 0.611E-03,-0.607E-03]  d Energy = 0.1720512E-05-0.714E-07
 d Force = 0.4341591E-05[ 0.879E-02,-0.879E-02]  d Ewald  = 0.4343355E-05-0.176E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1378: real time      0.1378


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.049347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  572.65 K)
  nose potential ES     =        -0.095527
  nose kinetic   EPS    =         0.047731
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722889 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.414 BETA=-1.460
    WAVPRE:  cpu time      0.0877: real time      0.0877
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0099: real time      0.0100
     LOOP+:  cpu time      1.1478: real time      1.1497


--------------------------------------- Ionic step      197  -------------------------------------------




--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0689
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1085: real time      0.1085
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3520: real time      0.3522

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5043728E-06  (-0.3783425E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448726 magnetization 

 Broyden mixing:
  rms(total) = 0.51824E-04    rms(broyden)= 0.51271E-04
  rms(prec ) = 0.66116E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469455
  -Hartree energ DENC   =       -28.38000051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42673655
  PAW double counting   =        26.93187614      -26.99143740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10999585
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444009 eV

  energy without entropy =       -6.72444009  energy(sigma->0) =       -6.72444009


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0275: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1262: real time      0.1264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5923093E-06  (-0.1639560E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448726 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469455
  -Hartree energ DENC   =       -28.38032503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678403
  PAW double counting   =        26.93261947      -26.99218297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10971717
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444068 eV

  energy without entropy =       -6.72444068  energy(sigma->0) =       -6.72444068


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3717     alpha+bet : -0.0552

 val. band max:      -10.5548585836   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1658089595   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3890496241
 Fermi energy:       -10.4753905696

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1658      0.00000
      3       0.5251      0.00000
      4       0.9764      0.00000
      5       0.9847      0.00000
      6       1.3537      0.00000
      7       1.3810      0.00000
      8       1.3855      0.00000
      9       1.9498      0.00000
     10       2.2861      0.00000
     11       2.2919      0.00000
     12       2.7003      0.00000
     13       2.7286      0.00000
     14       2.7833      0.00000
     15       2.8575      0.00000
     16       2.8764      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011   0.002
 -4.041  -6.881  -0.001   0.022   0.004
 -0.000  -0.001  -0.336  -0.001  -0.000
  0.011   0.022  -0.001  -0.312   0.005
  0.002   0.004  -0.000   0.005  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.013  -0.423  -0.082
 -0.392   0.052  -0.002   0.056   0.011
  0.013  -0.002   0.000  -0.002  -0.000
 -0.423   0.056  -0.002   0.060   0.012
 -0.082   0.011  -0.000   0.012   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1450: real time      0.1450
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0860: real time      0.0860
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.98773    -2.71153    17.11396    -0.12062    -0.62317     3.82597
  Hartree     8.83323     8.75916    10.78820    -0.01214    -0.06270     0.38493
  E(xc)      -6.11204    -6.11957    -5.91324    -0.00126    -0.00651     0.03997
  Local     -16.64509   -16.17617   -29.01952     0.07772     0.40150    -2.46506
  n-local    -5.71620    -5.67655    -6.76118     0.00662     0.03424    -0.21018
  augment     0.29796     0.30138     0.20727     0.00057     0.00297    -0.01822
  Kinetic    21.34302    21.58684    14.90866     0.04079     0.21074    -1.29384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02289    -0.02669     1.33390    -0.00833    -0.04293     0.26357
  in kB       0.03668    -0.04277     2.13714    -0.01334    -0.06878     0.42228
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      0.77 kB
  Total+kin.     0.205      -0.039       2.143      -0.039      -0.064       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
 -----------------------------------------------------------------------------------------------
   -.408E+01 0.665E+00 -.211E+02   0.557E+01 -.908E+00 0.288E+02   -.110E+01 0.180E+00 -.570E+01   0.168E-04 -.254E-05 0.493E-04
   0.408E+01 -.665E+00 0.211E+02   -.557E+01 0.908E+00 -.288E+02   0.110E+01 -.180E+00 0.570E+01   -.168E-04 0.254E-05 -.493E-04
 -----------------------------------------------------------------------------------------------
   0.295E-11 0.629E-11 -.181E-10   0.000E+00 0.000E+00 0.000E+00   0.258E-12 0.672E-11 -.552E-11   0.668E-11 -.116E-10 0.123E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06648      4.98917      5.34346         0.386376     -0.062877      1.996001
      4.93352      5.01083      4.65654        -0.386376      0.062877     -1.996001
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444068 eV

  energy  without entropy=       -6.72444068  energy(sigma->0) =       -6.72444068
 d Force = 0.1014915E-05[ 0.780E-03,-0.778E-03]  d Energy =-0.2856873E-06 0.130E-05
 d Force = 0.5800004E-05[ 0.113E-01,-0.112E-01]  d Ewald  = 0.5793222E-05 0.678E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1436: real time      0.1438


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.062527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  725.59 K)
  nose potential ES     =        -0.101653
  nose kinetic   EPS    =         0.040674
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722893 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.381 BETA=-1.427
    WAVPRE:  cpu time      0.0872: real time      0.0872
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.1638: real time      1.1661


--------------------------------------- Ionic step      198  -------------------------------------------




--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0703
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1087: real time      0.1087
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3509: real time      0.3510

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1614185E-06  (-0.5534895E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448709 magnetization 

 Broyden mixing:
  rms(total) = 0.56728E-04    rms(broyden)= 0.55646E-04
  rms(prec ) = 0.65949E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468704
  -Hartree energ DENC   =       -28.38097477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42687994
  PAW double counting   =        26.94073333      -27.00030201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10915022
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444025 eV

  energy without entropy =       -6.72444025  energy(sigma->0) =       -6.72444025


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1307: real time      0.1308

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2079247E-06  (-0.3928893E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448709 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468704
  -Hartree energ DENC   =       -28.38071643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684167
  PAW double counting   =        26.94005012      -26.99961647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10937282
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444046 eV

  energy without entropy =       -6.72444046  energy(sigma->0) =       -6.72444046


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3691     alpha+bet : -0.0552

 val. band max:      -10.5546864110   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1637848433   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3909015678
 Fermi energy:       -10.4751969400

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1638      0.00000
      3       0.5264      0.00000
      4       0.9772      0.00000
      5       0.9831      0.00000
      6       1.3557      0.00000
      7       1.3812      0.00000
      8       1.3906      0.00000
      9       1.9569      0.00000
     10       2.2923      0.00000
     11       2.2939      0.00000
     12       2.7125      0.00000
     13       2.7295      0.00000
     14       2.7756      0.00000
     15       2.8596      0.00000
     16       2.8802      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011   0.002
 -4.041  -6.881  -0.001   0.022   0.005
 -0.000  -0.001  -0.336  -0.001  -0.000
  0.011   0.022  -0.001  -0.313   0.005
  0.002   0.005  -0.000   0.005  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.016  -0.419  -0.097
 -0.392   0.052  -0.002   0.055   0.013
  0.016  -0.002   0.000  -0.002  -0.001
 -0.419   0.055  -0.002   0.059   0.014
 -0.097   0.013  -0.001   0.014   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1383: real time      0.1383
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.68076    -2.70382    16.79926    -0.16911    -0.72916     4.51151
  Hartree     8.86459     8.75989    10.75592    -0.01701    -0.07336     0.45389
  E(xc)      -6.10892    -6.11956    -5.91657    -0.00177    -0.00762     0.04713
  Local     -16.84392   -16.18113   -28.81552     0.10896     0.46979    -2.90672
  n-local    -5.73297    -5.67693    -6.74390     0.00928     0.04006    -0.24784
  augment     0.29646     0.30134     0.20874     0.00079     0.00347    -0.02149
  Kinetic    21.23943    21.58405    15.01453     0.05718     0.24657    -1.52562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04366    -0.02642     1.31220    -0.01168    -0.05024     0.31087
  in kB       0.06996    -0.04232     2.10237    -0.01871    -0.08050     0.49807
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =      0.78 kB
  Total+kin.     0.279      -0.037       2.112      -0.051      -0.073       0.453

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.486E+01 0.785E+00 -.209E+02   0.663E+01 -.107E+01 0.286E+02   -.131E+01 0.212E+00 -.565E+01   -.842E-05 0.131E-05 -.612E-04
   0.486E+01 -.785E+00 0.209E+02   -.663E+01 0.107E+01 -.286E+02   0.131E+01 -.212E+00 0.565E+01   0.842E-05 -.131E-05 0.612E-04
 -----------------------------------------------------------------------------------------------
   0.199E-10 0.118E-11 0.158E-10   0.000E+00 0.000E+00 0.000E+00   0.309E-11 0.219E-12 -.120E-11   -.172E-10 0.451E-12 -.955E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07902      4.98723      5.34072         0.459246     -0.074117      1.980273
      4.92098      5.01277      4.65928        -0.459246      0.074117     -1.980273
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444046 eV

  energy  without entropy=       -6.72444046  energy(sigma->0) =       -6.72444046
 d Force =-0.1965611E-06[ 0.979E-03,-0.979E-03]  d Energy =-0.2229661E-06 0.264E-07
 d Force = 0.7500175E-05[ 0.141E-01,-0.141E-01]  d Ewald  = 0.7505074E-05-0.490E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1381: real time      0.1381


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.077367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  897.80 K)
  nose potential ES     =        -0.107173
  nose kinetic   EPS    =         0.031276
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722970 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.333 BETA=-1.377
    WAVPRE:  cpu time      0.0846: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1511: real time      1.1527


--------------------------------------- Ionic step      199  -------------------------------------------




--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0686
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1057: real time      0.1057
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3463: real time      0.3464

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2203577E-05  (-0.9905430E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.29101E-04    rms(broyden)= 0.24866E-04
  rms(prec ) = 0.33933E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467771
  -Hartree energ DENC   =       -28.38048562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680938
  PAW double counting   =        26.94293085      -27.00249375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956305
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443805 eV

  energy without entropy =       -6.72443805  energy(sigma->0) =       -6.72443805


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4784355E-06  (-0.2171909E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467771
  -Hartree energ DENC   =       -28.38051174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681247
  PAW double counting   =        26.94305348      -27.00261704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953983
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443853 eV

  energy without entropy =       -6.72443853  energy(sigma->0) =       -6.72443853


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3700     alpha+bet : -0.0552

 val. band max:      -10.5547699135   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1645086779   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3902612356
 Fermi energy:       -10.4753140719

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1645      0.00000
      3       0.5335      0.00000
      4       0.9686      0.00000
      5       0.9764      0.00000
      6       1.3593      0.00000
      7       1.3806      0.00000
      8       1.3851      0.00000
      9       1.9842      0.00000
     10       2.2747      0.00000
     11       2.2884      0.00000
     12       2.7195      0.00000
     13       2.7298      0.00000
     14       2.7653      0.00000
     15       2.8602      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
 -2.344  -4.041  -0.000   0.011   0.003
 -4.041  -6.881  -0.001   0.021   0.006
 -0.000  -0.001  -0.336  -0.001  -0.000
  0.011   0.021  -0.001  -0.313   0.006
  0.003   0.006  -0.000   0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.018  -0.415  -0.114
 -0.392   0.052  -0.002   0.055   0.015
  0.018  -0.002   0.000  -0.003  -0.001
 -0.415   0.055  -0.003   0.058   0.016
 -0.114   0.015  -0.001   0.016   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1411: real time      0.1411
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.28396    -2.69392    16.39256    -0.23155    -0.84167     5.24003
  Hartree     8.90523     8.76093    10.71433    -0.02330    -0.08468     0.52718
  E(xc)      -6.10475    -6.11942    -5.92077    -0.00242    -0.00879     0.05475
  Local     -17.10100   -16.18755   -28.55212     0.14918     0.54228    -3.37610
  n-local    -5.75471    -5.67748    -6.72167     0.01271     0.04624    -0.28785
  augment     0.29454     0.30128     0.21065     0.00110     0.00401    -0.02496
  Kinetic    21.10587    21.58082    15.15159     0.07830     0.28462    -1.77197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07097    -0.02559     1.28433    -0.01597    -0.05800     0.36108
  in kB       0.11371    -0.04100     2.05773    -0.02559    -0.09293     0.57851
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =      0.80 kB
  Total+kin.     0.364      -0.035       2.075      -0.064      -0.083       0.513

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.570E+01 0.915E+00 -.207E+02   0.778E+01 -.125E+01 0.283E+02   -.154E+01 0.247E+00 -.559E+01   -.789E-06 -.992E-07 0.252E-05
   0.570E+01 -.915E+00 0.207E+02   -.778E+01 0.125E+01 -.283E+02   0.154E+01 -.247E+00 0.559E+01   0.789E-06 0.992E-07 -.252E-05
 -----------------------------------------------------------------------------------------------
   0.398E-11 -.117E-10 -.135E-10   0.000E+00 0.000E+00 0.000E+00   0.409E-11 0.371E-11 0.256E-11   -.546E-11 0.151E-10 0.807E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09275      4.98510      5.33716         0.539114     -0.086436      1.959437
      4.90725      5.01490      4.66284        -0.539114      0.086436     -1.959437
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443853 eV

  energy  without entropy=       -6.72443853  energy(sigma->0) =       -6.72443853
 d Force = 0.1264376E-06[ 0.120E-02,-0.120E-02]  d Energy =-0.1933066E-05 0.206E-05
 d Force = 0.9328251E-05[ 0.173E-01,-0.172E-01]  d Ewald  = 0.9335677E-05-0.743E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1389: real time      0.1389


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.092612
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1074.71 K)
  nose potential ES     =        -0.111841
  nose kinetic   EPS    =         0.020539
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723129 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.269 BETA=-1.311
    WAVPRE:  cpu time      0.0841: real time      0.0841
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1443: real time      1.1458


--------------------------------------- Ionic step      200  -------------------------------------------




--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0697
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3447

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1619805E-05  (-0.1580952E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.35455E-04    rms(broyden)= 0.29342E-04
  rms(prec ) = 0.42269E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466661
  -Hartree energ DENC   =       -28.38041407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679815
  PAW double counting   =        26.94192311      -27.00148706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961284
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443967 eV

  energy without entropy =       -6.72443967  energy(sigma->0) =       -6.72443967


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0305: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1297: real time      0.1298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8870734E-06  (-0.1293142E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448721 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466661
  -Hartree energ DENC   =       -28.38052239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681386
  PAW double counting   =        26.94208925      -27.00165380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952052
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444055 eV

  energy without entropy =       -6.72444055  energy(sigma->0) =       -6.72444055


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3748     alpha+bet : -0.0552

 val. band max:      -10.5547602619   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683261395   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3864341224
 Fermi energy:       -10.4753073874

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1683      0.00000
      3       0.5350      0.00000
      4       0.9625      0.00000
      5       0.9757      0.00000
      6       1.3498      0.00000
      7       1.3774      0.00000
      8       1.3833      0.00000
      9       1.9806      0.00000
     10       2.2608      0.00000
     11       2.2838      0.00000
     12       2.7104      0.00000
     13       2.7255      0.00000
     14       2.7693      0.00000
     15       2.8521      0.00000
     16       2.8739      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.001   0.010   0.003
 -4.041  -6.881  -0.001   0.021   0.007
 -0.001  -0.001  -0.336  -0.001  -0.000
  0.010   0.021  -0.001  -0.314   0.007
  0.003   0.007  -0.000   0.007  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.021  -0.409  -0.132
 -0.392   0.052  -0.003   0.054   0.017
  0.021  -0.003   0.000  -0.003  -0.001
 -0.409   0.054  -0.003   0.056   0.018
 -0.132   0.017  -0.001   0.018   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1350: real time      0.1351
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.78843    -2.68164    15.88473    -0.30928    -0.95735     5.99003
  Hartree     8.95595     8.76219    10.66236    -0.03112    -0.09632     0.60264
  E(xc)      -6.09960    -6.11930    -5.92606    -0.00323    -0.01000     0.06259
  Local     -17.42202   -16.19550   -28.22314     0.19927     0.61681    -3.85932
  n-local    -5.78183    -5.67815    -6.69388     0.01698     0.05259    -0.32905
  augment     0.29224     0.30122     0.21309     0.00148     0.00455    -0.02854
  Kinetic    20.93896    21.57670    15.32266     0.10458     0.32374    -2.02560
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10501    -0.02473     1.24950    -0.02132    -0.06597     0.41275
  in kB       0.16825    -0.03962     2.00193    -0.03416    -0.10570     0.66131
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =      0.82 kB
  Total+kin.     0.456      -0.033       2.029      -0.079      -0.092       0.573

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.660E+01 0.106E+01 -.204E+02   0.901E+01 -.144E+01 0.279E+02   -.178E+01 0.285E+00 -.552E+01   -.613E-05 0.822E-06 -.542E-05
   0.660E+01 -.106E+01 0.204E+02   -.901E+01 0.144E+01 -.279E+02   0.178E+01 -.285E+00 0.552E+01   0.613E-05 -.822E-06 0.542E-05
 -----------------------------------------------------------------------------------------------
   -.137E-10 -.159E-11 0.690E-11   0.000E+00 0.000E+00 0.000E+00   -.224E-11 0.193E-11 -.431E-11   0.144E-10 -.221E-12 0.246E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10746      4.98282      5.33265         0.624746     -0.099707      1.933226
      4.89254      5.01718      4.66735        -0.624746      0.099707     -1.933226
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444055 eV

  energy  without entropy=       -6.72444055  energy(sigma->0) =       -6.72444055
 d Force = 0.3563321E-05[ 0.141E-02,-0.140E-02]  d Energy = 0.2028443E-05 0.153E-05
 d Force = 0.1107090E-04[ 0.203E-01,-0.203E-01]  d Ewald  = 0.1109112E-04-0.202E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1374: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.106238
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1232.83 K)
  nose potential ES     =        -0.115408
  nose kinetic   EPS    =         0.010266
  ---------------------------------------------------
  total energy   ETOTAL =        -6.723345 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:    -0.945 mean value of <T> :   291.232
 mean temperature <T/S>/<1/S>  :    20.975

 Prediction of Wavefunctions ALPHA= 2.191 BETA=-1.230
    WAVPRE:  cpu time      0.0843: real time      0.0857
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
    POTLOK:  cpu time      0.1386: real time      0.1387
    EDDIAG:  cpu time      0.0117: real time      0.0117
     LOOP+:  cpu time      1.2872: real time      1.2902
    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):      291.790
                            User time (sec):      263.344
                          System time (sec):       28.446
                         Elapsed time (sec):      292.205
  
                   Maximum memory used (kb):     2089616.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     13108772
                          Major page faults:            0
                 Voluntary context switches:        12490
